SS QQQQ U U AAA DDDD S S Q Q U U A A D D S Q Q U U A A D D SS Q Q U U AAAAA D D S Q Q U U A A D D S Q Q U U A A D D S S Q Q Q U U A A D D SS QQQQ UUU A A DDDD Q Titrace Dominika Burkonova METAL1 METAL2 LIGAND1 LIGAND2 PROTON HYDROXO ******** ******** ********* ********* ******** ********* ABSENT ABSENT Bkp ABSENT H ABSENT SPECIES FORMULA LOG BETA F OR V MOL.ABS. 1 Bkp(1)H(1).................... 11.6000 VARY VARY 2 Bkp(1)H(2).................... 21.4000 VARY VARY 3 Bkp(1)H(3).................... 30.0000 VARY VARY 4 Bkp(1)H(4).................... 37.0000 VARY VARY 5 Bkp(1)H(5).................... 43.3000 VARY VARY NUMBER OF METALS = 0 NUMBER OF LIGANDS = 1 NUMBER OF COMPLEXES = 5 NUMBER OF CONSTANT TO BE VARIED = 5 NUMBER OF SETS OF MOLAR ABSORPTIVITIES TO BE FOUND = 6 THE FOLLOWING#MOL. ABS. OF THE COMPONENT(S) WILL BE VARIED. I.E... Bkp THE MOL. ABS. OF ALL OTHER COMPONENTS WILL BE FIXED THE FOLLOWING SPECIES AND/OR COMPLEXES HAVE FIXED (ZERO OR READ IN) MOL.ABS. MTL1 IS ABSENT MTL2 IS ABSENT LIG2 IS ABSENT *** BRONSTED CONSTANTS WILL BE CALCULATED *** NUMBER OF CYCLES DESIRED = 99 TEMPERATURE IS 25.0DEGREE C SPECIAL REGION COVERED IS 243.0 TO 357.0 AT 3.0 INTERVALS ABSORBANCE MATRIX FOR 20 SOLUTIONS AND 39 WAVELENGTHES SOLN. A B S O R B A N C E M E A S U R E D 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1 0.9006 0.9214 0.9319 0.9155 0.8652 0.7768 0.6585 0.5351 0.4287 0.3530 0.3087 0.2932 0.3017 0.3283 0.3699 0.4227 0.4857 0.5510 0.6126 0.6676 0.7101 0.7299 0.7278 0.7138 0.6968 0.6779 0.6545 0.6253 0.5876 0.5452 0.4981 0.4508 0.4050 0.3614 0.3219 0.2855 0.2530 0.2232 0.1981 2 0.8869 0.9092 0.9213 0.9076 0.8596 0.7736 0.6556 0.5346 0.4292 0.3527 0.3083 0.2928 0.3008 0.3266 0.3670 0.4192 0.4796 0.5440 0.6040 0.6578 0.6999 0.7198 0.7197 0.7085 0.6951 0.6809 0.6632 0.6378 0.6044 0.5640 0.5180 0.4695 0.4213 0.3750 0.3319 0.2918 0.2556 0.2233 0.1962 3 0.8684 0.8931 0.9079 0.8971 0.8525 0.7700 0.6556 0.5329 0.4280 0.3528 0.3084 0.2930 0.3002 0.3256 0.3641 0.4143 0.4732 0.5358 0.5931 0.6452 0.6863 0.7068 0.7089 0.7018 0.6942 0.6868 0.6750 0.6566 0.6278 0.5902 0.5464 0.4963 0.4456 0.3946 0.3463 0.3006 0.2596 0.2234 0.1937 4 0.8410 0.8690 0.8877 0.8813 0.8422 0.7644 0.6526 0.5314 0.4272 0.3526 0.3081 0.2921 0.2988 0.3228 0.3602 0.4082 0.4638 0.5226 0.5770 0.6263 0.6664 0.6877 0.6937 0.6925 0.6933 0.6951 0.6930 0.6838 0.6627 0.6308 0.5880 0.5371 0.4809 0.4232 0.3677 0.3138 0.2659 0.2235 0.1894 5 0.8241 0.8541 0.8752 0.8722 0.8366 0.7610 0.6525 0.5331 0.4292 0.3530 0.3099 0.2936 0.2999 0.3232 0.3592 0.4056 0.4587 0.5142 0.5675 0.6145 0.6528 0.6758 0.6841 0.6875 0.6935 0.7021 0.7076 0.7045 0.6890 0.6598 0.6190 0.5665 0.5081 0.4451 0.3838 0.3242 0.2712 0.2245 0.1873 6 0.7972 0.8298 0.8540 0.8550 0.8243 0.7532 0.6477 0.5303 0.4278 0.3524 0.3100 0.2939 0.2998 0.3219 0.3561 0.3998 0.4498 0.5017 0.5514 0.5959 0.6331 0.6571 0.6688 0.6787 0.6936 0.7114 0.7268 0.7330 0.7250 0.7016 0.6609 0.6083 0.5448 0.4749 0.4052 0.3379 0.2774 0.2249 0.1836 7 0.7498 0.7825 0.8084 0.8133 0.7888 0.7258 0.6256 0.5143 0.4175 0.3478 0.3071 0.2932 0.2993 0.3199 0.3507 0.3896 0.4333 0.4771 0.5194 0.5605 0.5966 0.6232 0.6419 0.6624 0.6901 0.7222 0.7527 0.7720 0.7752 0.7587 0.7205 0.6659 0.5957 0.5164 0.4357 0.3563 0.2858 0.2247 0.1775 8 0.6913 0.6947 0.6967 0.6860 0.6564 0.5993 0.5157 0.4282 0.3600 0.3162 0.2955 0.2937 0.3055 0.3251 0.3484 0.3743 0.3993 0.4219 0.4488 0.4825 0.5201 0.5546 0.5885 0.6273 0.6706 0.7162 0.7582 0.7880 0.7996 0.7892 0.7545 0.6994 0.6242 0.5410 0.4530 0.3673 0.2893 0.2254 0.1726 9 0.6208 0.5506 0.4765 0.4076 0.3506 0.3013 0.2558 0.2265 0.2188 0.2294 0.2522 0.2806 0.3113 0.3364 0.3517 0.3614 0.3559 0.3363 0.3307 0.3459 0.3770 0.4194 0.4686 0.5246 0.5808 0.6353 0.6835 0.7189 0.7356 0.7318 0.7051 0.6549 0.5882 0.5080 0.4231 0.3395 0.2633 0.2011 0.1499 10 0.6179 0.5440 0.4673 0.3965 0.3393 0.2920 0.2499 0.2232 0.2183 0.2316 0.2560 0.2866 0.3187 0.3454 0.3608 0.3711 0.3649 0.3439 0.3355 0.3476 0.3757 0.4132 0.4588 0.5106 0.5632 0.6154 0.6593 0.6924 0.7083 0.7043 0.6782 0.6299 0.5656 0.4873 0.4069 0.3265 0.2530 0.1930 0.1438 11 0.6166 0.5344 0.4513 0.3790 0.3231 0.2783 0.2417 0.2212 0.2213 0.2387 0.2677 0.3022 0.3387 0.3684 0.3868 0.3984 0.3918 0.3679 0.3548 0.3600 0.3790 0.4075 0.4434 0.4857 0.5291 0.5719 0.6100 0.6380 0.6505 0.6461 0.6219 0.5775 0.5186 0.4473 0.3739 0.3005 0.2334 0.1784 0.1333 12 0.6128 0.5213 0.4345 0.3612 0.3070 0.2671 0.2368 0.2222 0.2281 0.2500 0.2835 0.3232 0.3642 0.3982 0.4199 0.4331 0.4262 0.3997 0.3808 0.3774 0.3858 0.4022 0.4255 0.4547 0.4866 0.5189 0.5481 0.5698 0.5789 0.5734 0.5513 0.5118 0.4598 0.3991 0.3329 0.2692 0.2103 0.1612 0.1218 13 0.6110 0.5164 0.4282 0.3548 0.3014 0.2628 0.2346 0.2223 0.2298 0.2532 0.2882 0.3293 0.3718 0.4069 0.4298 0.4436 0.4370 0.4092 0.3883 0.3822 0.3873 0.3997 0.4186 0.4433 0.4714 0.5001 0.5270 0.5461 0.5542 0.5486 0.5266 0.4901 0.4401 0.3813 0.3195 0.2580 0.2027 0.1547 0.1177 14 0.6085 0.5066 0.4154 0.3407 0.2886 0.2540 0.2314 0.2241 0.2355 0.2632 0.3014 0.3460 0.3919 0.4306 0.4561 0.4715 0.4644 0.4344 0.4093 0.3967 0.3928 0.3957 0.4042 0.4183 0.4363 0.4569 0.4762 0.4902 0.4952 0.4883 0.4690 0.4356 0.3924 0.3409 0.2856 0.2328 0.1838 0.1415 0.1086 15 0.6056 0.4957 0.4000 0.3257 0.2758 0.2450 0.2274 0.2258 0.2420 0.2726 0.3148 0.3633 0.4132 0.4557 0.4834 0.5005 0.4933 0.4613 0.4314 0.4115 0.3984 0.3905 0.3880 0.3910 0.3989 0.4097 0.4214 0.4295 0.4310 0.4243 0.4063 0.3781 0.3411 0.2962 0.2508 0.2048 0.1638 0.1274 0.0993 16 0.6031 0.4869 0.3881 0.3136 0.2654 0.2379 0.2249 0.2278 0.2474 0.2813 0.3267 0.3792 0.4321 0.4769 0.5070 0.5257 0.5184 0.4843 0.4507 0.4249 0.4042 0.3881 0.3765 0.3701 0.3694 0.3725 0.3776 0.3815 0.3800 0.3726 0.3562 0.3315 0.2992 0.2615 0.2223 0.1830 0.1472 0.1168 0.0919 17 0.6002 0.4771 0.3753 0.3005 0.2539 0.2297 0.2215 0.2288 0.2524 0.2893 0.3377 0.3928 0.4486 0.4961 0.5292 0.5491 0.5417 0.5060 0.4678 0.4363 0.4079 0.3820 0.3611 0.3449 0.3351 0.3304 0.3287 0.3273 0.3234 0.3145 0.3005 0.2794 0.2534 0.2224 0.1897 0.1582 0.1287 0.1029 0.0822 18 0.5977 0.4701 0.3659 0.2910 0.2457 0.2239 0.2190 0.2296 0.2560 0.2952 0.3456 0.4027 0.4608 0.5108 0.5457 0.5664 0.5592 0.5221 0.4808 0.4452 0.4114 0.3787 0.3510 0.3280 0.3117 0.3013 0.2946 0.2898 0.2836 0.2750 0.2609 0.2435 0.2208 0.1949 0.1678 0.1409 0.1155 0.0939 0.0759 19 0.5951 0.4581 0.3493 0.2740 0.2311 0.2137 0.2150 0.2319 0.2632 0.3070 0.3620 0.4237 0.4866 0.5407 0.5791 0.6018 0.5949 0.5553 0.5088 0.4641 0.4185 0.3743 0.3328 0.2967 0.2673 0.2450 0.2296 0.2176 0.2074 0.1975 0.1864 0.1734 0.1583 0.1418 0.1247 0.1070 0.0906 0.0764 0.0637 20 0.6008 0.4571 0.3443 0.2677 0.2251 0.2096 0.2140 0.2342 0.2674 0.3127 0.3697 0.4334 0.4994 0.5564 0.5974 0.6225 0.6165 0.5753 0.5255 0.4749 0.4222 0.3687 0.3175 0.2703 0.2329 0.2028 0.1802 0.1637 0.1506 0.1404 0.1305 0.1217 0.1119 0.1023 0.0920 0.0817 0.0715 0.0623 0.0538 TRACE= 8.851573 FOR SECOND MOMENT OF ABSORBANCE MATRIX (SQUARE MATRIX) OF N= 39 COLUMNS AND 20 ROWS I(RANK) EIGENVALUE SUM OF EIGENV. TRACE MINUS SUM OF E. DEGREE OF FR. RESID.STAND.DEV. 1 8.454088 8.454088 0.397485 38 0.102275 2 0.247045 8.701134 0.150440 37 0.063765 3 0.147060 8.848193 0.003380 36 0.009690 4 0.003353 8.851546 0.000027 35 0.000883 5 0.000022 8.851568 0.000005 34 0.000385 6 0.000002 8.851570 0.000003 33 0.000286 7 0.000001 8.851571 0.000002 32 0.000222 8 0.000000 8.851571 0.000001 31 0.000216 9 0.000000 8.851571 0.000001 30 0.000212 10 0.000000 8.851571 0.000001 29 0.000208 11 0.000000 8.851571 0.000001 28 0.000205 12 0.000000 8.851571 0.000001 27 0.000202 13 0.000000 8.851571 0.000001 26 0.000199 14 0.000000 8.851571 0.000001 25 0.000196 15 0.000000 8.851571 0.000001 24 0.000193 16 0.000000 8.851571 0.000001 23 0.000191 17 0.000000 8.851571 0.000001 22 0.000189 18 0.000000 8.851571 0.000001 21 0.000187 19 0.000000 8.851571 0.000001 20 0.000184 20 0.000000 8.851571 0.000001 19 0.000182 21 0.000000 8.851571 0.000001 18 0.000180 22 0.000000 8.851571 0.000001 17 0.000177 23 0.000000 8.851571 0.000000 16 0.000175 24 0.000000 8.851571 0.000000 15 0.000172 25 0.000000 8.851571 0.000000 14 0.000170 26 0.000000 8.851571 0.000000 13 0.000167 27 0.000000 8.851571 0.000000 12 0.000163 28 0.000000 8.851571 0.000000 11 0.000159 29 0.000000 8.851571 0.000000 10 0.000155 30 0.000000 8.851571 0.000000 9 0.000150 31 0.000000 8.851571 0.000000 8 0.000144 32 0.000000 8.851571 0.000000 7 0.000138 33 0.000000 8.851571 0.000000 6 0.000132 34 0.000000 8.851571 0.000000 5 0.000125 35 0.000000 8.851571 0.000000 4 0.000120 36 0.000000 8.851571 0.000000 3 0.000112 37 0.000000 8.851571 0.000000 2 0.000107 38 0.000000 8.851571 0.000000 1 0.000100 SEARCH OF FATAL ABSORBANCE VALUES AND FOLLOWING CORRECTIONS SOL. WAVELENGTH AND CORRECTION 2 7 0.001 9 26 0.001 34 -0.001 35 -0.001 37 -0.001 38 -0.002 39 -0.001 13 38 0.001 TRACE= 8.851550 FOR SECOND MOMENT OF ABSORBANCE MATRIX (SQUARE MATRIX) OF N= 39 COLUMNS AND 20 ROWS I(RANK) EIGENVALUE SUM OF EIGENV. TRACE MINUS SUM OF E. DEGREE OF FR. RESID.STAND.DEV. 1 8.454079 8.454080 0.397470 38 0.102273 2 0.247046 8.701126 0.150424 37 0.063761 3 0.147047 8.848173 0.003377 36 0.009685 4 0.003350 8.851523 0.000027 35 0.000871 5 0.000022 8.851545 0.000004 34 0.000357 6 0.000002 8.851547 0.000002 33 0.000246 7 0.000001 8.851548 0.000001 32 0.000213 8 0.000000 8.851548 0.000001 31 0.000209 9 0.000000 8.851548 0.000001 30 0.000207 10 0.000000 8.851548 0.000001 29 0.000204 11 0.000000 8.851548 0.000001 28 0.000200 12 0.000000 8.851548 0.000001 27 0.000198 13 0.000000 8.851548 0.000001 26 0.000195 14 0.000000 8.851548 0.000001 25 0.000192 15 0.000000 8.851548 0.000001 24 0.000189 16 0.000000 8.851548 0.000001 23 0.000187 17 0.000000 8.851548 0.000001 22 0.000185 18 0.000000 8.851548 0.000001 21 0.000183 19 0.000000 8.851548 0.000001 20 0.000180 20 0.000000 8.851548 0.000001 19 0.000177 21 0.000000 8.851548 0.000001 18 0.000175 22 0.000000 8.851548 0.000001 17 0.000172 23 0.000000 8.851548 0.000000 16 0.000168 24 0.000000 8.851548 0.000000 15 0.000165 25 0.000000 8.851548 0.000000 14 0.000163 26 0.000000 8.851548 0.000000 13 0.000159 27 0.000000 8.851548 0.000000 12 0.000156 28 0.000000 8.851548 0.000000 11 0.000153 29 0.000000 8.851548 0.000000 10 0.000148 30 0.000000 8.851548 0.000000 9 0.000144 31 0.000000 8.851548 0.000000 8 0.000139 32 0.000000 8.851548 0.000000 7 0.000133 33 0.000000 8.851548 0.000000 6 0.000125 34 0.000000 8.851548 0.000000 5 0.000115 35 0.000000 8.851548 0.000000 4 0.000113 36 0.000000 8.851548 0.000000 3 0.000110 37 0.000000 8.851548 0.000000 2 0.000106 38 0.000000 8.851548 0.000000 1 0.000102 THERE ARE NO KNOWN MOLAR ABSORPTIVITIES FOR THIS SYSTEM. COMPOSITION OF SOLUTIONS USED TO OBTAIN SPECTRA SPECTRUM METAL 1 METAL 2 LIGAND 1 LIGAND 2 PH PATHLENGTH L1/M1 L2/M1 L1/M2 L2/M2 H/L1 H/L2 NUMBER ------------- MOLES PER LITER ------------- (CMS.) ------------------CONCENTRATION RATIO------------------ 1 0.0000D-01 0.0000D-01 3.2000D-05 0.0000D-01 12.144 1.000 0.00 0.00 0.00 0.00 0.00********** 2 0.0000D-01 0.0000D-01 3.2000D-05 0.0000D-01 12.044 1.000 0.00 0.00 0.00 0.00 0.00********** 3 0.0000D-01 0.0000D-01 3.2000D-05 0.0000D-01 11.911 1.000 0.00 0.00 0.00 0.00 0.00********** 4 0.0000D-01 0.0000D-01 3.2000D-05 0.0000D-01 11.721 1.000 0.00 0.00 0.00 0.00 0.00********** 5 0.0000D-01 0.0000D-01 3.2000D-05 0.0000D-01 11.576 1.000 0.00 0.00 0.00 0.00 0.00********** 6 0.0000D-01 0.0000D-01 3.2000D-05 0.0000D-01 11.345 1.000 0.00 0.00 0.00 0.00 0.00********** 7 0.0000D-01 0.0000D-01 3.2000D-05 0.0000D-01 10.862 1.000 0.00 0.00 0.00 0.00 0.00********** 8 0.0000D-01 0.0000D-01 3.2000D-05 0.0000D-01 9.994 1.000 0.00 0.00 0.00 0.00 0.00********** 9 0.0000D-01 0.0000D-01 3.2000D-05 0.0000D-01 8.075 1.000 0.00 0.00 0.00 0.00 0.00********** 10 0.0000D-01 0.0000D-01 3.2000D-05 0.0000D-01 7.774 1.000 0.00 0.00 0.00 0.00 0.00********** 11 0.0000D-01 0.0000D-01 3.2000D-05 0.0000D-01 7.477 1.000 0.00 0.00 0.00 0.00 0.00********** 12 0.0000D-01 0.0000D-01 3.2000D-05 0.0000D-01 7.210 1.000 0.00 0.00 0.00 0.00 0.00********** 13 0.0000D-01 0.0000D-01 3.2000D-05 0.0000D-01 7.108 1.000 0.00 0.00 0.00 0.00 0.00********** 14 0.0000D-01 0.0000D-01 3.2000D-05 0.0000D-01 6.917 1.000 0.00 0.00 0.00 0.00 0.00********** 15 0.0000D-01 0.0000D-01 3.2000D-05 0.0000D-01 6.732 1.000 0.00 0.00 0.00 0.00 0.01********** 16 0.0000D-01 0.0000D-01 3.2000D-05 0.0000D-01 6.546 1.000 0.00 0.00 0.00 0.00 0.01********** 17 0.0000D-01 0.0000D-01 3.2000D-05 0.0000D-01 6.381 1.000 0.00 0.00 0.00 0.00 0.01********** 18 0.0000D-01 0.0000D-01 3.2000D-05 0.0000D-01 6.205 1.000 0.00 0.00 0.00 0.00 0.02********** 19 0.0000D-01 0.0000D-01 3.2000D-05 0.0000D-01 5.761 1.000 0.00 0.00 0.00 0.00 0.05********** 20 0.0000D-01 0.0000D-01 3.2000D-05 0.0000D-01 4.217 1.000 0.00 0.00 0.00 0.00 1.90********** INTERMEDIATE CALCULATIONS COEFFICIENT MATRIX CC = 0.816585D-01 -0.327999D-01 -0.379110D-02 0.157907D-01 CC = -0.509001D-02 CC = -0.327999D-01 0.367166D-01 -0.211034D-01 0.200860D-01 CC = -0.731748D-02 CC = -0.379110D-02 -0.211034D-01 0.155665D+00 -0.225989D+00 CC = 0.766821D-01 CC = 0.157907D-01 0.200860D-01 -0.225989D+00 0.333515D+00 CC = -0.113630D+00 CC = -0.509001D-02 -0.731748D-02 0.766821D-01 -0.113630D+00 CC = 0.394750D-01 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.129943D-01 DE = 0.403635D-03 CK= -0.134550D-02 DE = -0.113196D-02 CK= -0.134685D-01 DE = 0.731946D-02 CK= 0.206414D-01 DE = -0.113778D-01 CK= -0.696956D-02 DE = 0.538826D-02 BC(INVERT) = 0.205468D+02 0.214539D+02 0.854049D+01 0.660873D+01 BC(INVERT) = 0.905942D+01 BC(INVERT) = 0.214539D+02 0.116407D+03 0.309375D+03 0.266982D+03 BC(INVERT) = 0.191887D+03 BC(INVERT) = 0.854049D+01 0.309375D+03 0.137956D+04 0.117406D+04 BC(INVERT) = 0.758167D+03 BC(INVERT) = 0.660873D+01 0.266982D+03 0.117406D+04 0.115546D+04 BC(INVERT) = 0.109570D+04 BC(INVERT) = 0.905942D+01 0.191887D+03 0.758167D+03 0.109570D+04 BC(INVERT) = 0.174330D+04 CORRELATION MATRIX 0.100000D+01 0.438677D+00 0.100000D+01 0.507272D-01 0.772014D+00 0.100000D+01 0.428913D-01 0.727974D+00 0.929916D+00 0.100000D+01 0.478677D-01 0.425960D+00 0.488888D+00 0.772019D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA WITH THE INPUT#CONSTANTS IS 3.0168D-03 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.6713D-03 1 11.7964 0.0076 SHIFT= 0.1964 2 21.5289 0.0180 SHIFT= 0.1289 3 30.0643 0.0621 SHIFT= 0.0643 4 37.1276 0.0568 SHIFT= 0.1276 5 43.4149 0.0698 SHIFT= 0.1149 1 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.954361D-01 -0.450248D-01 -0.903543D-02 0.181239D-01 CC = -0.734766D-02 CC = -0.450248D-01 0.430364D-01 -0.161711D-01 0.190432D-01 CC = -0.651428D-02 CC = -0.903543D-02 -0.161711D-01 0.144403D+00 -0.220477D+00 CC = 0.832014D-01 CC = 0.181239D-01 0.190432D-01 -0.220477D+00 0.339697D+00 CC = -0.129084D+00 CC = -0.734766D-02 -0.651428D-02 0.832014D-01 -0.129084D+00 CC = 0.496793D-01 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.121602D-03 DE = 0.652139D-03 CK= 0.451610D-03 DE = -0.109838D-02 CK= -0.520688D-03 DE = 0.692267D-02 CK= 0.579710D-03 DE = -0.114683D-01 CK= -0.822661D-04 DE = 0.557357D-02 BC(INVERT) = 0.242900D+02 0.309965D+02 0.539474D+02 0.441130D+02 BC(INVERT) = 0.319279D+02 BC(INVERT) = 0.309965D+02 0.748959D+02 0.213145D+03 0.183097D+03 BC(INVERT) = 0.133185D+03 BC(INVERT) = 0.539474D+02 0.213145D+03 0.200716D+04 0.191318D+04 BC(INVERT) = 0.164550D+04 BC(INVERT) = 0.441130D+02 0.183097D+03 0.191318D+04 0.206473D+04 BC(INVERT) = 0.219126D+04 BC(INVERT) = 0.319279D+02 0.133185D+03 0.164550D+04 0.219126D+04 BC(INVERT) = 0.298010D+04 CORRELATION MATRIX 0.100000D+01 0.726725D+00 0.100000D+01 0.244324D+00 0.549738D+00 0.100000D+01 0.196979D+00 0.465609D+00 0.939798D+00 0.100000D+01 0.118670D+00 0.281910D+00 0.672811D+00 0.883377D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.6683D-03 1 11.8023 0.0082 SHIFT= 0.0059 2 21.5431 0.0144 SHIFT= 0.0143 3 30.0827 0.0747 SHIFT= 0.0183 4 37.2254 0.0758 SHIFT= 0.0978 5 43.6395 0.0911 SHIFT= 0.2246 2 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.866276D-01 -0.386608D-01 -0.649673D-02 0.167950D-01 CC = -0.849540D-02 CC = -0.386608D-01 0.371144D-01 -0.128894D-01 0.169422D-01 CC = -0.755871D-02 CC = -0.649673D-02 -0.128894D-01 0.994091D-01 -0.180163D+00 CC = 0.859980D-01 CC = 0.167950D-01 0.169422D-01 -0.180163D+00 0.330467D+00 CC = -0.158615D+00 CC = -0.849540D-02 -0.755871D-02 0.859980D-01 -0.158615D+00 CC = 0.766779D-01 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.104875D-03 DE = 0.636205D-03 CK= 0.256602D-03 DE = -0.110290D-02 CK= -0.225137D-02 DE = 0.609606D-02 CK= 0.421851D-02 DE = -0.123144D-01 CK= -0.205207D-02 DE = 0.721887D-02 BC(INVERT) = 0.251105D+02 0.327929D+02 0.595694D+02 0.474514D+02 BC(INVERT) = 0.373624D+02 BC(INVERT) = 0.327929D+02 0.866873D+02 0.256404D+03 0.209561D+03 BC(INVERT) = 0.158106D+03 BC(INVERT) = 0.595694D+02 0.256404D+03 0.215944D+04 0.195591D+04 BC(INVERT) = 0.165593D+04 BC(INVERT) = 0.474514D+02 0.209561D+03 0.195591D+04 0.220624D+04 BC(INVERT) = 0.239608D+04 BC(INVERT) = 0.373624D+02 0.158106D+03 0.165593D+04 0.239608D+04 BC(INVERT) = 0.313208D+04 CORRELATION MATRIX 0.100000D+01 0.702869D+00 0.100000D+01 0.255815D+00 0.592620D+00 0.100000D+01 0.201602D+00 0.479189D+00 0.896089D+00 0.100000D+01 0.133226D+00 0.303428D+00 0.636732D+00 0.911506D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.6370D-03 1 11.8027 0.0082 SHIFT= 0.0004 2 21.5511 0.0152 SHIFT= 0.0080 3 30.1459 0.0761 SHIFT= 0.0633 4 37.2708 0.0769 SHIFT= 0.0454 5 43.6365 0.0916 SHIFT= -0.0030 3 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.795882D-01 -0.335158D-01 -0.634765D-02 0.157810D-01 CC = -0.734783D-02 CC = -0.335158D-01 0.323752D-01 -0.129461D-01 0.160982D-01 CC = -0.661690D-02 CC = -0.634765D-02 -0.129461D-01 0.118286D+00 -0.203001D+00 CC = 0.898359D-01 CC = 0.157810D-01 0.160982D-01 -0.203001D+00 0.352368D+00 CC = -0.156957D+00 CC = -0.734783D-02 -0.661690D-02 0.898359D-01 -0.156957D+00 CC = 0.705515D-01 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.512777D-04 DE = 0.590908D-03 CK= 0.276971D-04 DE = -0.101558D-02 CK= -0.849628D-04 DE = 0.655962D-02 CK= 0.684372D-04 DE = -0.124091D-01 CK= -0.249630D-05 DE = 0.679224D-02 BC(INVERT) = 0.252409D+02 0.328903D+02 0.530310D+02 0.425950D+02 BC(INVERT) = 0.329490D+02 BC(INVERT) = 0.328903D+02 0.966816D+02 0.283293D+03 0.243618D+03 BC(INVERT) = 0.193746D+03 BC(INVERT) = 0.530310D+02 0.283293D+03 0.222271D+04 0.208065D+04 BC(INVERT) = 0.183070D+04 BC(INVERT) = 0.425950D+02 0.243618D+03 0.208065D+04 0.226995D+04 BC(INVERT) = 0.242790D+04 BC(INVERT) = 0.329490D+02 0.193746D+03 0.183070D+04 0.242790D+04 BC(INVERT) = 0.310608D+04 CORRELATION MATRIX 0.100000D+01 0.665800D+00 0.100000D+01 0.223891D+00 0.611115D+00 0.100000D+01 0.177950D+00 0.520031D+00 0.926297D+00 0.100000D+01 0.117675D+00 0.353552D+00 0.696737D+00 0.914360D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.6365D-03 1 11.8032 0.0082 SHIFT= 0.0005 2 21.5476 0.0161 SHIFT= -0.0035 3 30.1055 0.0772 SHIFT= -0.0405 4 37.2522 0.0780 SHIFT= -0.0186 5 43.6465 0.0912 SHIFT= 0.0099 4 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.836059D-01 -0.365464D-01 -0.619621D-02 0.161600D-01 CC = -0.797023D-02 CC = -0.365464D-01 0.350933D-01 -0.126442D-01 0.163191D-01 CC = -0.712329D-02 CC = -0.619621D-02 -0.126442D-01 0.105020D+00 -0.188587D+00 CC = 0.883832D-01 CC = 0.161600D-01 0.163191D-01 -0.188587D+00 0.342882D+00 CC = -0.161709D+00 CC = -0.797023D-02 -0.712329D-02 0.883832D-01 -0.161709D+00 CC = 0.768883D-01 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.293836D-04 DE = 0.634057D-03 CK= 0.247390D-04 DE = -0.105390D-02 CK= -0.193611D-03 DE = 0.625146D-02 CK= 0.364112D-03 DE = -0.124311D-01 CK= -0.180675D-03 DE = 0.712697D-02 BC(INVERT) = 0.251012D+02 0.325106D+02 0.538456D+02 0.421473D+02 BC(INVERT) = 0.323612D+02 BC(INVERT) = 0.325106D+02 0.891004D+02 0.256045D+03 0.213099D+03 BC(INVERT) = 0.165484D+03 BC(INVERT) = 0.538456D+02 0.256045D+03 0.211048D+04 0.194023D+04 BC(INVERT) = 0.168395D+04 BC(INVERT) = 0.421473D+02 0.213099D+03 0.194023D+04 0.215255D+04 BC(INVERT) = 0.232100D+04 BC(INVERT) = 0.323612D+02 0.165484D+03 0.168395D+04 0.232100D+04 BC(INVERT) = 0.297744D+04 CORRELATION MATRIX 0.100000D+01 0.687445D+00 0.100000D+01 0.233944D+00 0.590454D+00 0.100000D+01 0.181320D+00 0.486591D+00 0.910304D+00 0.100000D+01 0.118374D+00 0.321288D+00 0.671764D+00 0.916803D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.6371D-03 1 11.8024 0.0082 SHIFT= -0.0009 2 21.5470 0.0155 SHIFT= -0.0006 3 30.1038 0.0752 SHIFT= -0.0016 4 37.2451 0.0760 SHIFT= -0.0072 5 43.6307 0.0893 SHIFT= -0.0157 5 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.841685D-01 -0.369972D-01 -0.630282D-02 0.162343D-01 CC = -0.788192D-02 CC = -0.369972D-01 0.355609D-01 -0.128905D-01 0.164517D-01 CC = -0.707113D-02 CC = -0.630282D-02 -0.128905D-01 0.107937D+00 -0.191387D+00 CC = 0.883645D-01 CC = 0.162343D-01 0.164517D-01 -0.191387D+00 0.343543D+00 CC = -0.159639D+00 CC = -0.788192D-02 -0.707113D-02 0.883645D-01 -0.159639D+00 CC = 0.748169D-01 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.475025D-05 DE = 0.636578D-03 CK= -0.338776D-05 DE = -0.105512D-02 CK= 0.146228D-04 DE = 0.631442D-02 CK= -0.377609D-04 DE = -0.123735D-01 CK= 0.209445D-04 DE = 0.700919D-02 BC(INVERT) = 0.250314D+02 0.323747D+02 0.532824D+02 0.417543D+02 BC(INVERT) = 0.318587D+02 BC(INVERT) = 0.323747D+02 0.884774D+02 0.254675D+03 0.213097D+03 BC(INVERT) = 0.165672D+03 BC(INVERT) = 0.532824D+02 0.254675D+03 0.209521D+04 0.193176D+04 BC(INVERT) = 0.167693D+04 BC(INVERT) = 0.417543D+02 0.213097D+03 0.193176D+04 0.213253D+04 BC(INVERT) = 0.229323D+04 BC(INVERT) = 0.318587D+02 0.165672D+03 0.167693D+04 0.229323D+04 BC(INVERT) = 0.294492D+04 CORRELATION MATRIX 0.100000D+01 0.687934D+00 0.100000D+01 0.232663D+00 0.591504D+00 0.100000D+01 0.180722D+00 0.490583D+00 0.913885D+00 0.100000D+01 0.117340D+00 0.324560D+00 0.675095D+00 0.915087D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.6374D-03 1 11.8023 0.0082 SHIFT= -0.0001 2 21.5460 0.0154 SHIFT= -0.0010 3 30.0960 0.0749 SHIFT= -0.0078 4 37.2403 0.0756 SHIFT= -0.0048 5 43.6299 0.0889 SHIFT= -0.0008 6 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.850444D-01 -0.376455D-01 -0.629944D-02 0.163158D-01 CC = -0.798746D-02 CC = -0.376455D-01 0.361407D-01 -0.128641D-01 0.165157D-01 CC = -0.715629D-02 CC = -0.629944D-02 -0.128641D-01 0.106009D+00 -0.189177D+00 CC = 0.880428D-01 CC = 0.163158D-01 0.165157D-01 -0.189177D+00 0.341810D+00 CC = -0.160098D+00 CC = -0.798746D-02 -0.715629D-02 0.880428D-01 -0.160098D+00 CC = 0.756200D-01 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.591559D-05 DE = 0.644785D-03 CK= 0.119761D-05 DE = -0.106233D-02 CK= -0.110476D-04 DE = 0.626655D-02 CK= 0.213746D-04 DE = -0.123664D-01 CK= -0.114371D-04 DE = 0.705142D-02 BC(INVERT) = 0.249914D+02 0.322842D+02 0.534109D+02 0.416631D+02 BC(INVERT) = 0.317163D+02 BC(INVERT) = 0.322842D+02 0.870894D+02 0.249846D+03 0.207799D+03 BC(INVERT) = 0.160700D+03 BC(INVERT) = 0.534109D+02 0.249846D+03 0.207744D+04 0.190939D+04 BC(INVERT) = 0.165300D+04 BC(INVERT) = 0.416631D+02 0.207799D+03 0.190939D+04 0.211334D+04 BC(INVERT) = 0.227523D+04 BC(INVERT) = 0.317163D+02 0.160700D+03 0.165300D+04 0.227523D+04 BC(INVERT) = 0.292419D+04 CORRELATION MATRIX 0.100000D+01 0.692009D+00 0.100000D+01 0.234407D+00 0.587387D+00 0.100000D+01 0.181289D+00 0.484368D+00 0.911267D+00 0.100000D+01 0.117323D+00 0.318442D+00 0.670665D+00 0.915245D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.6376D-03 1 11.8021 0.0082 SHIFT= -0.0002 2 21.5458 0.0153 SHIFT= -0.0002 3 30.0950 0.0746 SHIFT= -0.0011 4 37.2383 0.0753 SHIFT= -0.0019 5 43.6268 0.0886 SHIFT= -0.0031 7 CYCLE(S) CALCULATED *** CONVERGENCE ACHIEVED IN 7 CYCLES *** ***************************************************************************************************************************** ABSORBANCE MATRIX FOR 20 SOLUTIONS AND 39 WAVELENGTHES SOLN. A B S O R B A N C E S M O O T H E D 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1 0.9006 0.9214 0.9319 0.9155 0.8652 0.7768 0.6585 0.5351 0.4287 0.3530 0.3087 0.2932 0.3017 0.3283 0.3699 0.4227 0.4857 0.5510 0.6126 0.6676 0.7101 0.7299 0.7278 0.7138 0.6968 0.6779 0.6545 0.6253 0.5876 0.5452 0.4981 0.4508 0.4050 0.3614 0.3219 0.2855 0.2530 0.2232 0.1981 2 0.8869 0.9092 0.9213 0.9076 0.8596 0.7736 0.6566 0.5346 0.4292 0.3527 0.3083 0.2928 0.3008 0.3266 0.3670 0.4192 0.4796 0.5440 0.6040 0.6578 0.6999 0.7198 0.7197 0.7085 0.6951 0.6809 0.6632 0.6378 0.6044 0.5640 0.5180 0.4695 0.4213 0.3750 0.3319 0.2918 0.2556 0.2233 0.1962 3 0.8684 0.8931 0.9079 0.8971 0.8525 0.7700 0.6556 0.5329 0.4280 0.3528 0.3084 0.2930 0.3002 0.3256 0.3641 0.4143 0.4732 0.5358 0.5931 0.6452 0.6863 0.7068 0.7089 0.7018 0.6942 0.6868 0.6750 0.6566 0.6278 0.5902 0.5464 0.4963 0.4456 0.3946 0.3463 0.3006 0.2596 0.2234 0.1937 4 0.8410 0.8690 0.8877 0.8813 0.8422 0.7644 0.6526 0.5314 0.4272 0.3526 0.3081 0.2921 0.2988 0.3228 0.3602 0.4082 0.4638 0.5226 0.5770 0.6263 0.6664 0.6877 0.6937 0.6925 0.6933 0.6951 0.6930 0.6838 0.6627 0.6308 0.5880 0.5371 0.4809 0.4232 0.3677 0.3138 0.2659 0.2235 0.1894 5 0.8241 0.8541 0.8752 0.8722 0.8366 0.7610 0.6525 0.5331 0.4292 0.3530 0.3099 0.2936 0.2999 0.3232 0.3592 0.4056 0.4587 0.5142 0.5675 0.6145 0.6528 0.6758 0.6841 0.6875 0.6935 0.7021 0.7076 0.7045 0.6890 0.6598 0.6190 0.5665 0.5081 0.4451 0.3838 0.3242 0.2712 0.2245 0.1873 6 0.7972 0.8298 0.8540 0.8550 0.8243 0.7532 0.6477 0.5303 0.4278 0.3524 0.3100 0.2939 0.2998 0.3219 0.3561 0.3998 0.4498 0.5017 0.5514 0.5959 0.6331 0.6571 0.6688 0.6787 0.6936 0.7114 0.7268 0.7330 0.7250 0.7016 0.6609 0.6083 0.5448 0.4749 0.4052 0.3379 0.2774 0.2249 0.1836 7 0.7498 0.7825 0.8084 0.8133 0.7888 0.7258 0.6256 0.5143 0.4175 0.3478 0.3071 0.2932 0.2993 0.3199 0.3507 0.3896 0.4333 0.4771 0.5194 0.5605 0.5966 0.6232 0.6419 0.6624 0.6901 0.7222 0.7527 0.7720 0.7752 0.7587 0.7205 0.6659 0.5957 0.5164 0.4357 0.3563 0.2858 0.2247 0.1775 8 0.6913 0.6947 0.6967 0.6860 0.6564 0.5993 0.5157 0.4282 0.3600 0.3162 0.2955 0.2937 0.3055 0.3251 0.3484 0.3743 0.3993 0.4219 0.4488 0.4825 0.5201 0.5546 0.5885 0.6273 0.6706 0.7162 0.7582 0.7880 0.7996 0.7892 0.7545 0.6994 0.6242 0.5410 0.4530 0.3673 0.2893 0.2254 0.1726 9 0.6208 0.5506 0.4765 0.4076 0.3506 0.3013 0.2558 0.2265 0.2188 0.2294 0.2522 0.2806 0.3113 0.3364 0.3517 0.3614 0.3559 0.3363 0.3307 0.3459 0.3770 0.4194 0.4686 0.5246 0.5808 0.6363 0.6835 0.7189 0.7356 0.7318 0.7051 0.6549 0.5882 0.5069 0.4222 0.3395 0.2624 0.1994 0.1485 10 0.6179 0.5440 0.4673 0.3965 0.3393 0.2920 0.2499 0.2232 0.2183 0.2316 0.2560 0.2866 0.3187 0.3454 0.3608 0.3711 0.3649 0.3439 0.3355 0.3476 0.3757 0.4132 0.4588 0.5106 0.5632 0.6154 0.6593 0.6924 0.7083 0.7043 0.6782 0.6299 0.5656 0.4873 0.4069 0.3265 0.2530 0.1930 0.1438 11 0.6166 0.5344 0.4513 0.3790 0.3231 0.2783 0.2417 0.2212 0.2213 0.2387 0.2677 0.3022 0.3387 0.3684 0.3868 0.3984 0.3918 0.3679 0.3548 0.3600 0.3790 0.4075 0.4434 0.4857 0.5291 0.5719 0.6100 0.6380 0.6505 0.6461 0.6219 0.5775 0.5186 0.4473 0.3739 0.3005 0.2334 0.1784 0.1333 12 0.6128 0.5213 0.4345 0.3612 0.3070 0.2671 0.2368 0.2222 0.2281 0.2500 0.2835 0.3232 0.3642 0.3982 0.4199 0.4331 0.4262 0.3997 0.3808 0.3774 0.3858 0.4022 0.4255 0.4547 0.4866 0.5189 0.5481 0.5698 0.5789 0.5734 0.5513 0.5118 0.4598 0.3991 0.3329 0.2692 0.2103 0.1612 0.1218 13 0.6110 0.5164 0.4282 0.3548 0.3014 0.2628 0.2346 0.2223 0.2298 0.2532 0.2882 0.3293 0.3718 0.4069 0.4298 0.4436 0.4370 0.4092 0.3883 0.3822 0.3873 0.3997 0.4186 0.4433 0.4714 0.5001 0.5270 0.5461 0.5542 0.5486 0.5266 0.4901 0.4401 0.3813 0.3195 0.2580 0.2027 0.1558 0.1177 14 0.6085 0.5066 0.4154 0.3407 0.2886 0.2540 0.2314 0.2241 0.2355 0.2632 0.3014 0.3460 0.3919 0.4306 0.4561 0.4715 0.4644 0.4344 0.4093 0.3967 0.3928 0.3957 0.4042 0.4183 0.4363 0.4569 0.4762 0.4902 0.4952 0.4883 0.4690 0.4356 0.3924 0.3409 0.2856 0.2328 0.1838 0.1415 0.1086 15 0.6056 0.4957 0.4000 0.3257 0.2758 0.2450 0.2274 0.2258 0.2420 0.2726 0.3148 0.3633 0.4132 0.4557 0.4834 0.5005 0.4933 0.4613 0.4314 0.4115 0.3984 0.3905 0.3880 0.3910 0.3989 0.4097 0.4214 0.4295 0.4310 0.4243 0.4063 0.3781 0.3411 0.2962 0.2508 0.2048 0.1638 0.1274 0.0993 16 0.6031 0.4869 0.3881 0.3136 0.2654 0.2379 0.2249 0.2278 0.2474 0.2813 0.3267 0.3792 0.4321 0.4769 0.5070 0.5257 0.5184 0.4843 0.4507 0.4249 0.4042 0.3881 0.3765 0.3701 0.3694 0.3725 0.3776 0.3815 0.3800 0.3726 0.3562 0.3315 0.2992 0.2615 0.2223 0.1830 0.1472 0.1168 0.0919 17 0.6002 0.4771 0.3753 0.3005 0.2539 0.2297 0.2215 0.2288 0.2524 0.2893 0.3377 0.3928 0.4486 0.4961 0.5292 0.5491 0.5417 0.5060 0.4678 0.4363 0.4079 0.3820 0.3611 0.3449 0.3351 0.3304 0.3287 0.3273 0.3234 0.3145 0.3005 0.2794 0.2534 0.2224 0.1897 0.1582 0.1287 0.1029 0.0822 18 0.5977 0.4701 0.3659 0.2910 0.2457 0.2239 0.2190 0.2296 0.2560 0.2952 0.3456 0.4027 0.4608 0.5108 0.5457 0.5664 0.5592 0.5221 0.4808 0.4452 0.4114 0.3787 0.3510 0.3280 0.3117 0.3013 0.2946 0.2898 0.2836 0.2750 0.2609 0.2435 0.2208 0.1949 0.1678 0.1409 0.1155 0.0939 0.0759 19 0.5951 0.4581 0.3493 0.2740 0.2311 0.2137 0.2150 0.2319 0.2632 0.3070 0.3620 0.4237 0.4866 0.5407 0.5791 0.6018 0.5949 0.5553 0.5088 0.4641 0.4185 0.3743 0.3328 0.2967 0.2673 0.2450 0.2296 0.2176 0.2074 0.1975 0.1864 0.1734 0.1583 0.1418 0.1247 0.1070 0.0906 0.0764 0.0637 20 0.6008 0.4571 0.3443 0.2677 0.2251 0.2096 0.2140 0.2342 0.2674 0.3127 0.3697 0.4334 0.4994 0.5564 0.5974 0.6225 0.6165 0.5753 0.5255 0.4749 0.4222 0.3687 0.3175 0.2703 0.2329 0.2028 0.1802 0.1637 0.1506 0.1404 0.1305 0.1217 0.1119 0.1023 0.0920 0.0817 0.0715 0.0623 0.0538 ***************************************************************************************************************************** RESIDUAL MATRIX FOR 20 SOLUTIONS AND 39 WAVELENGTHES SOLN. R E S I D U A L S 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1 -0.0011 -0.0011 -0.0012 -0.0009 -0.0009 -0.0005 -0.0003 -0.0005 -0.0001 -0.0003 -0.0004 -0.0004 -0.0006 -0.0007 -0.0011 -0.0009 -0.0016 -0.0010 -0.0013 -0.0015 -0.0014 -0.0018 -0.0015 -0.0016 -0.0015 -0.0010 -0.0006 -0.0004 0.0000 -0.0003 0.0005 -0.0001 -0.0001 0.0001 0.0001 0.0001 -0.0002 -0.0001 -0.0002 2 0.0002 0.0003 0.0005 0.0002 0.0003 0.0003 0.0007 -0.0002 -0.0005 0.0001 0.0001 0.0001 0.0000 0.0001 0.0002 -0.0001 0.0004 0.0003 0.0003 0.0001 0.0000 0.0000 -0.0001 -0.0002 0.0000 0.0002 -0.0005 0.0001 -0.0003 -0.0003 0.0002 0.0001 0.0003 0.0001 0.0001 0.0000 0.0001 0.0000 0.0000 3 0.0010 0.0009 0.0010 0.0009 0.0010 0.0006 0.0003 0.0010 0.0007 0.0001 0.0003 0.0000 0.0002 0.0001 0.0008 0.0009 0.0009 0.0003 0.0009 0.0008 0.0008 0.0010 0.0009 0.0009 0.0007 0.0003 0.0003 -0.0001 0.0000 0.0005 -0.0004 0.0003 -0.0001 -0.0002 0.0000 0.0001 0.0003 0.0001 0.0000 4 0.0021 0.0018 0.0016 0.0016 0.0014 0.0007 0.0009 0.0015 0.0013 0.0004 0.0009 0.0010 0.0011 0.0012 0.0012 0.0013 0.0015 0.0012 0.0017 0.0019 0.0015 0.0020 0.0016 0.0016 0.0012 0.0008 0.0010 0.0003 0.0001 -0.0003 -0.0005 -0.0004 0.0002 0.0001 -0.0002 0.0002 0.0003 0.0004 0.0005 5 -0.0009 -0.0009 -0.0008 -0.0010 -0.0011 -0.0006 -0.0015 -0.0013 -0.0011 -0.0001 -0.0007 -0.0004 -0.0002 -0.0003 -0.0002 -0.0005 -0.0001 0.0002 -0.0005 0.0001 0.0006 0.0002 0.0003 0.0002 0.0005 0.0003 0.0001 0.0001 -0.0001 0.0003 -0.0008 -0.0001 -0.0006 -0.0003 -0.0005 -0.0004 -0.0005 -0.0003 -0.0001 6 -0.0025 -0.0024 -0.0023 -0.0020 -0.0018 -0.0012 -0.0015 -0.0015 -0.0010 -0.0001 -0.0008 -0.0005 -0.0006 -0.0006 -0.0008 -0.0008 -0.0009 -0.0011 -0.0017 -0.0014 -0.0011 -0.0010 -0.0006 -0.0004 -0.0003 0.0000 0.0003 0.0004 0.0006 0.0003 0.0008 0.0002 0.0000 0.0002 0.0003 -0.0003 -0.0002 -0.0003 -0.0004 7 0.0014 0.0014 0.0014 0.0015 0.0016 0.0010 0.0016 0.0010 0.0008 0.0002 0.0008 0.0004 0.0002 0.0001 -0.0001 -0.0002 -0.0006 -0.0004 0.0001 -0.0005 -0.0006 -0.0006 -0.0005 -0.0003 -0.0001 0.0000 -0.0001 0.0002 0.0002 0.0002 0.0007 0.0004 0.0002 0.0003 0.0003 0.0004 0.0002 0.0005 0.0002 8 -0.0001 0.0000 -0.0002 -0.0004 -0.0005 -0.0003 -0.0002 0.0001 0.0000 -0.0003 -0.0004 -0.0003 -0.0002 0.0000 0.0002 0.0004 0.0006 0.0007 0.0007 0.0007 0.0003 0.0003 -0.0001 -0.0005 -0.0008 -0.0007 -0.0008 -0.0008 -0.0008 -0.0008 -0.0007 -0.0005 0.0000 -0.0003 -0.0002 0.0000 0.0000 -0.0003 0.0000 9 -0.0009 -0.0006 0.0001 0.0007 0.0009 0.0007 0.0003 -0.0002 0.0000 0.0006 0.0003 0.0002 -0.0002 -0.0006 -0.0012 -0.0018 -0.0021 -0.0021 -0.0022 -0.0017 -0.0006 -0.0003 0.0008 0.0018 0.0026 0.0027 0.0030 0.0031 0.0033 0.0032 0.0028 0.0025 0.0014 0.0016 0.0016 0.0009 0.0008 0.0013 0.0007 10 0.0016 0.0006 -0.0007 -0.0011 -0.0010 -0.0014 -0.0012 -0.0005 -0.0002 -0.0001 0.0005 0.0008 0.0015 0.0018 0.0025 0.0027 0.0029 0.0025 0.0023 0.0015 0.0004 0.0001 -0.0010 -0.0017 -0.0025 -0.0037 -0.0036 -0.0040 -0.0045 -0.0045 -0.0042 -0.0040 -0.0036 -0.0027 -0.0029 -0.0022 -0.0019 -0.0019 -0.0015 11 0.0002 0.0004 0.0012 0.0008 0.0005 0.0010 0.0009 0.0005 0.0002 -0.0003 -0.0006 -0.0006 -0.0007 -0.0004 -0.0003 0.0000 0.0003 0.0006 0.0006 0.0005 0.0004 0.0002 -0.0002 -0.0008 -0.0009 -0.0004 -0.0008 -0.0007 -0.0003 -0.0004 -0.0004 -0.0003 0.0001 0.0003 -0.0002 0.0001 0.0003 -0.0003 0.0000 12 -0.0002 0.0007 0.0009 0.0008 0.0007 0.0005 0.0003 0.0001 -0.0007 -0.0011 -0.0016 -0.0021 -0.0025 -0.0027 -0.0031 -0.0029 -0.0027 -0.0026 -0.0021 -0.0014 -0.0008 0.0000 0.0007 0.0013 0.0019 0.0029 0.0035 0.0039 0.0042 0.0044 0.0042 0.0044 0.0044 0.0023 0.0030 0.0020 0.0018 0.0012 0.0010 13 -0.0001 0.0000 -0.0001 -0.0003 -0.0004 -0.0001 0.0003 0.0006 0.0005 0.0006 0.0004 0.0006 0.0004 0.0007 0.0006 0.0008 0.0005 0.0006 0.0008 0.0008 0.0004 0.0003 0.0001 0.0000 -0.0004 -0.0003 -0.0009 -0.0008 -0.0009 -0.0011 -0.0004 -0.0011 -0.0002 -0.0004 -0.0003 0.0002 -0.0001 -0.0002 0.0004 14 -0.0010 -0.0013 -0.0019 -0.0011 -0.0006 -0.0005 -0.0004 0.0000 0.0006 0.0002 0.0007 0.0011 0.0012 0.0012 0.0011 0.0010 0.0010 0.0011 0.0007 0.0004 0.0004 -0.0002 -0.0004 -0.0005 -0.0006 -0.0013 -0.0015 -0.0017 -0.0020 -0.0015 -0.0018 -0.0012 -0.0013 -0.0014 -0.0002 -0.0007 -0.0003 0.0004 0.0002 15 -0.0010 -0.0008 -0.0005 -0.0005 -0.0003 -0.0003 -0.0001 -0.0002 -0.0001 0.0003 0.0004 0.0006 0.0004 -0.0001 0.0001 -0.0001 -0.0002 -0.0004 -0.0005 -0.0002 0.0001 0.0004 0.0009 0.0013 0.0014 0.0018 0.0018 0.0021 0.0022 0.0018 0.0019 0.0016 0.0011 0.0019 0.0008 0.0011 0.0003 0.0007 0.0002 16 -0.0009 -0.0017 -0.0016 -0.0017 -0.0015 -0.0013 -0.0008 -0.0006 0.0001 0.0006 0.0008 0.0005 0.0008 0.0011 0.0015 0.0012 0.0011 0.0010 0.0003 0.0000 -0.0005 -0.0016 -0.0022 -0.0027 -0.0035 -0.0042 -0.0045 -0.0052 -0.0052 -0.0056 -0.0054 -0.0051 -0.0045 -0.0038 -0.0036 -0.0027 -0.0020 -0.0020 -0.0015 17 0.0004 0.0009 0.0010 0.0010 0.0009 0.0005 0.0001 -0.0002 -0.0005 -0.0004 -0.0006 -0.0007 -0.0006 -0.0005 -0.0008 -0.0011 -0.0010 -0.0010 -0.0006 -0.0005 0.0000 0.0009 0.0014 0.0022 0.0028 0.0031 0.0037 0.0040 0.0039 0.0045 0.0037 0.0037 0.0027 0.0026 0.0024 0.0014 0.0011 0.0009 0.0006 18 0.0018 0.0014 0.0014 0.0012 0.0010 0.0007 0.0003 0.0002 0.0000 0.0001 0.0003 0.0004 0.0007 0.0007 0.0006 0.0008 0.0009 0.0008 0.0011 0.0007 0.0003 0.0008 0.0004 0.0003 0.0002 -0.0003 0.0000 -0.0002 -0.0002 -0.0004 0.0002 -0.0005 -0.0004 -0.0003 -0.0004 -0.0006 0.0000 -0.0002 -0.0001 19 0.0031 0.0032 0.0030 0.0025 0.0020 0.0015 0.0009 0.0003 -0.0004 -0.0012 -0.0016 -0.0021 -0.0023 -0.0024 -0.0024 -0.0020 -0.0018 -0.0017 -0.0014 -0.0011 -0.0006 -0.0008 -0.0006 -0.0012 -0.0005 -0.0002 -0.0004 0.0000 0.0000 0.0002 -0.0001 0.0002 0.0001 0.0000 -0.0002 0.0001 -0.0001 -0.0003 -0.0002 20 -0.0030 -0.0029 -0.0028 -0.0024 -0.0019 -0.0013 -0.0006 -0.0001 0.0004 0.0007 0.0010 0.0013 0.0013 0.0013 0.0014 0.0012 0.0010 0.0010 0.0007 0.0007 0.0004 0.0003 0.0002 0.0005 -0.0001 0.0000 -0.0001 -0.0003 -0.0003 -0.0004 -0.0002 -0.0002 0.0002 -0.0001 0.0004 0.0003 0.0002 0.0004 0.0004 ***************************************************************************************************************************** STATISTICAL ANALYSIS OF RESIDUALS - - - EACH SPECTRUM HAS 34 DEGREES OF FREEDOM SOLN. ARITH. MEAN MEAN DEVIAT. STAND. DEV. VARIANCE SKEWNESS CURTOSIS ERROR SQ.SUM RFACTOR 1 -6.78177D-04 7.22078D-04 9.58165D-04 9.18080D-07 -1.34043D+00 1.96994D+00 3.12147D-05 1.52793D-03 2 7.68412D-05 1.95069D-04 2.65831D-04 7.06660D-08 5.76147D-01 2.69849D+00 2.40264D-06 4.24690D-04 3 4.63896D-04 5.01801D-04 6.60232D-04 4.35907D-07 1.27187D+00 1.71889D+00 1.48208D-05 1.05582D-03 4 9.38742D-04 1.01041D-03 1.25500D-03 1.57503D-06 1.20469D+00 1.56016D+00 5.35509D-05 2.00805D-03 5 -3.30875D-04 4.81059D-04 6.45426D-04 4.16574D-07 -1.36798D+00 2.48835D+00 1.41635D-05 1.02985D-03 6 -6.87632D-04 8.52137D-04 1.16250D-03 1.35140D-06 -1.47979D+00 2.59483D+00 4.59476D-05 1.85209D-03 7 3.30423D-04 5.47730D-04 7.72759D-04 5.97157D-07 1.45906D+00 2.84684D+00 2.03033D-05 1.23867D-03 8 -1.62659D-04 3.70046D-04 4.90709D-04 2.40796D-07 -6.43482D-01 1.92428D+00 8.18705D-06 8.33834D-04 9 6.02390D-04 1.34636D-03 1.78947D-03 3.20219D-06 9.31854D-01 2.08062D+00 1.08874D-04 3.65345D-03 10 -8.93786D-04 2.00936D-03 2.55282D-03 6.51689D-06 -9.21597D-01 1.83579D+00 2.21574D-04 5.33405D-03 11 1.56131D-05 4.51009D-04 5.67258D-04 3.21782D-07 3.05236D-01 2.00120D+00 1.09406D-05 1.23554D-03 12 6.34063D-04 1.99158D-03 2.56568D-03 6.58269D-06 7.76683D-01 1.88459D+00 2.23812D-04 5.85921D-03 13 3.51303D-05 4.53837D-04 5.71646D-04 3.26779D-07 -2.23502D-01 1.88613D+00 1.11105D-05 1.32748D-03 14 -3.09743D-04 8.93056D-04 1.10333D-03 1.21733D-06 -7.75966D-01 1.69570D+00 4.13892D-05 2.65275D-03 15 5.10557D-04 7.85671D-04 1.09661D-03 1.20256D-06 1.39954D+00 2.45485D+00 4.08870D-05 2.72785D-03 16 -1.72332D-03 2.18259D-03 2.95253D-03 8.71745D-06 -1.42675D+00 2.30632D+00 2.96393D-04 7.50276D-03 17 1.07213D-03 1.51139D-03 2.11447D-03 4.47099D-06 1.51343D+00 2.63764D+00 1.52014D-04 5.50309D-03 18 3.53251D-04 5.38061D-04 7.28824D-04 5.31185D-07 1.41858D+00 2.62938D+00 1.80603D-05 1.92041D-03 19 -2.21107D-04 1.09959D-03 1.57626D-03 2.48460D-06 2.78435D-01 2.40289D+00 8.44763D-05 4.20389D-03 20 -2.57443D-05 8.11710D-04 1.22040D-03 1.48938D-06 -1.25710D+00 3.57263D+00 5.06388D-05 3.27121D-03 ***************************************************************************************************************************** 780 3.39205D-17 9.37727D-04 1.63757D-03 2.68163D-06 -2.80992D-01 3.94233D+00 1.45076D-03 2.82517D-03 ***************************************************************************************************************************** 1 CONCENTRATION MATRIX Q(NUMPH,NSPECIES) FREE M1 FREE M2 FREE L1 FREE L2 SOLN. 1 0.0000E-01 0.0000E-01 2.1965E-05 0.0000E-01 SOLN. 2 0.0000E-01 0.0000E-01 2.0307E-05 0.0000E-01 SOLN. 3 0.0000E-01 0.0000E-01 1.7942E-05 0.0000E-01 SOLN. 4 0.0000E-01 0.0000E-01 1.4427E-05 0.0000E-01 SOLN. 5 0.0000E-01 0.0000E-01 1.1818E-05 0.0000E-01 SOLN. 6 0.0000E-01 0.0000E-01 8.1288E-06 0.0000E-01 SOLN. 7 0.0000E-01 0.0000E-01 3.0834E-06 0.0000E-01 SOLN. 8 0.0000E-01 0.0000E-01 3.1158E-07 0.0000E-01 SOLN. 9 0.0000E-01 0.0000E-01 2.9523E-11 0.0000E-01 SOLN. 10 0.0000E-01 0.0000E-01 3.8189E-12 0.0000E-01 SOLN. 11 0.0000E-01 0.0000E-01 4.3718E-13 0.0000E-01 SOLN. 12 0.0000E-01 0.0000E-01 5.3955E-14 0.0000E-01 SOLN. 13 0.0000E-01 0.0000E-01 2.3291E-14 0.0000E-01 SOLN. 14 0.0000E-01 0.0000E-01 4.5205E-15 0.0000E-01 SOLN. 15 0.0000E-01 0.0000E-01 8.4783E-16 0.0000E-01 SOLN. 16 0.0000E-01 0.0000E-01 1.4472E-16 0.0000E-01 SOLN. 17 0.0000E-01 0.0000E-01 2.8189E-17 0.0000E-01 SOLN. 18 0.0000E-01 0.0000E-01 4.6232E-18 0.0000E-01 SOLN. 19 0.0000E-01 0.0000E-01 3.8720E-20 0.0000E-01 SOLN. 20 0.0000E-01 0.0000E-01 9.1282E-28 0.0000E-01 NSPECIES 1 2 3 4 5 SOLN. 1 9.9957E-06 3.9762E-08 1.0109E-11 1.0094E-16 1.7724E-22 SOLN. 2 1.1634E-05 5.8264E-08 1.8647E-11 2.3442E-16 5.1820E-22 SOLN. 3 1.3963E-05 9.4979E-08 4.1290E-11 7.0504E-16 2.1170E-21 SOLN. 4 1.7389E-05 1.8321E-07 1.2335E-10 3.2623E-15 1.5172E-20 SOLN. 5 1.9889E-05 2.9261E-07 2.7511E-10 1.0159E-14 6.5974E-20 SOLN. 6 2.3287E-05 5.8314E-07 9.3324E-10 5.8663E-14 6.4844E-19 SOLN. 7 2.6861E-05 2.0454E-06 9.9541E-09 1.9027E-12 6.3955E-17 SOLN. 8 2.0029E-05 1.1254E-05 4.0415E-07 5.7005E-10 1.4139E-13 SOLN. 9 1.5749E-07 7.3438E-06 2.1884E-05 2.5616E-06 5.2724E-08 SOLN. 10 4.0741E-08 3.7992E-06 2.2642E-05 5.3001E-06 2.1817E-07 SOLN. 11 9.2416E-09 1.7077E-06 2.0166E-05 9.3539E-06 7.6296E-07 SOLN. 12 2.1092E-09 7.2074E-07 1.5740E-05 1.3501E-05 2.0364E-06 SOLN. 13 1.1515E-09 4.9766E-07 1.3745E-05 1.4911E-05 2.8446E-06 SOLN. 14 3.4696E-10 2.3278E-07 9.9806E-06 1.6808E-05 4.9778E-06 SOLN. 15 9.9632E-11 1.0234E-07 6.7185E-06 1.7324E-05 7.8551E-06 SOLN. 16 2.6100E-11 4.1143E-08 4.1449E-06 1.6401E-05 1.1413E-05 SOLN. 17 7.4332E-12 1.7133E-08 2.5238E-06 1.4602E-05 1.4857E-05 SOLN. 18 1.8283E-12 6.3197E-09 1.3961E-06 1.2114E-05 1.8484E-05 SOLN. 19 4.2563E-14 4.0897E-10 2.5113E-07 6.0573E-06 2.5691E-05 SOLN. 20 3.5114E-20 1.1807E-14 2.5372E-10 2.1415E-07 3.1786E-05 MOLAR ABSORPTIVITIES OF INDIVIDUAL SPECIES CALCULATED BY PROGRAM USING MULTIPLE REGRESSION ALGORITHM. HEADING 1#REFERS TO THE SPECIES Bkp(1)H(1) HEADING 2#REFERS TO THE SPECIES Bkp(1)H(2) HEADING 3#REFERS TO THE SPECIES Bkp(1)H(3) HEADING 4#REFERS TO THE SPECIES Bkp(1)H(4) HEADING 5#REFERS TO THE SPECIES Bkp(1)H(5) HEADING 6#REFERS TO THE SPECIES Bkp WAVELENGTH 1 2 3 4 5 6 243.00 2.3028D+04 1.8888D+04 1.9586D+04 1.8717D+04 1.8681D+04 3.0436D+04 246.00 2.4357D+04 1.6899D+04 1.7466D+04 1.5259D+04 1.4187D+04 3.0786D+04 249.00 2.5456D+04 1.5193D+04 1.5028D+04 1.2309D+04 1.0662D+04 3.0765D+04 252.00 2.5871D+04 1.3594D+04 1.2716D+04 1.0011D+04 8.2794D+03 2.9843D+04 255.00 2.5308D+04 1.2083D+04 1.0814D+04 8.4810D+03 6.9653D+03 2.7810D+04 258.00 2.3423D+04 1.0529D+04 9.1961D+03 7.5494D+03 6.5035D+03 2.4662D+04 261.00 2.0299D+04 8.8315D+03 7.7532D+03 7.0409D+03 6.6659D+03 2.0713D+04 264.00 1.6676D+04 7.6726D+03 6.8053D+03 7.0197D+03 7.3189D+03 1.6739D+04 267.00 1.3473D+04 7.4028D+03 6.5086D+03 7.5983D+03 8.3755D+03 1.3369D+04 270.00 1.1097D+04 7.7708D+03 6.7853D+03 8.6309D+03 9.8034D+03 1.0993D+04 273.00 9.7206D+03 8.3872D+03 7.4562D+03 9.9936D+03 1.1596D+04 9.5966D+03 276.00 9.1784D+03 9.1828D+03 8.2936D+03 1.1573D+04 1.3598D+04 9.1391D+03 279.00 9.2997D+03 9.9848D+03 9.2262D+03 1.3134D+04 1.5664D+04 9.4565D+03 282.00 9.9081D+03 1.0603D+04 9.9838D+03 1.4449D+04 1.7449D+04 1.0385D+04 285.00 1.0858D+04 1.0945D+04 1.0428D+04 1.5306D+04 1.8735D+04 1.1828D+04 288.00 1.2080D+04 1.1035D+04 1.0747D+04 1.5801D+04 1.9516D+04 1.3683D+04 291.00 1.3459D+04 1.0761D+04 1.0594D+04 1.5527D+04 1.9322D+04 1.5894D+04 294.00 1.4869D+04 1.0225D+04 9.9934D+03 1.4492D+04 1.8035D+04 1.8255D+04 297.00 1.6218D+04 1.0158D+04 9.8618D+03 1.3523D+04 1.6464D+04 2.0434D+04 300.00 1.7448D+04 1.0891D+04 1.0400D+04 1.2897D+04 1.4878D+04 2.2368D+04 303.00 1.8522D+04 1.2205D+04 1.1476D+04 1.2494D+04 1.3210D+04 2.3815D+04 306.00 1.9333D+04 1.3762D+04 1.2931D+04 1.2242D+04 1.1526D+04 2.4329D+04 309.00 1.9935D+04 1.5616D+04 1.4616D+04 1.2191D+04 9.9120D+03 2.3967D+04 312.00 2.0655D+04 1.7705D+04 1.6504D+04 1.2312D+04 8.4362D+03 2.2996D+04 315.00 2.1684D+04 1.9663D+04 1.8414D+04 1.2570D+04 7.2395D+03 2.1751D+04 318.00 2.2901D+04 2.1527D+04 2.0285D+04 1.2901D+04 6.2916D+03 2.0357D+04 321.00 2.4096D+04 2.3112D+04 2.1873D+04 1.3282D+04 5.5767D+03 1.8764D+04 324.00 2.4931D+04 2.4275D+04 2.3069D+04 1.3534D+04 5.0510D+03 1.7060D+04 327.00 2.5220D+04 2.4819D+04 2.3652D+04 1.3583D+04 4.6388D+03 1.5230D+04 330.00 2.4821D+04 2.4655D+04 2.3560D+04 1.3357D+04 4.3150D+03 1.3472D+04 333.00 2.3670D+04 2.3712D+04 2.2712D+04 1.2794D+04 4.0140D+03 1.1887D+04 336.00 2.1910D+04 2.2051D+04 2.1080D+04 1.1913D+04 3.7418D+03 1.0509D+04 339.00 1.9594D+04 1.9649D+04 1.8944D+04 1.0724D+04 3.4541D+03 9.4813D+03 342.00 1.6927D+04 1.7090D+04 1.6279D+04 9.3647D+03 3.1523D+03 8.7231D+03 345.00 1.4205D+04 1.4239D+04 1.3552D+04 7.8892D+03 2.8530D+03 8.1714D+03 348.00 1.1506D+04 1.1551D+04 1.0830D+04 6.4659D+03 2.5352D+03 7.7440D+03 351.00 9.1183D+03 8.9736D+03 8.3360D+03 5.1803D+03 2.2195D+03 7.3418D+03 354.00 7.0465D+03 7.0391D+03 6.2842D+03 4.0366D+03 1.9461D+03 6.9374D+03 357.00 5.4611D+03 5.2715D+03 4.6378D+03 3.1494D+03 1.6836D+03 6.5171D+03 1Titrace Dominika Burkonova STANDARD DEVN. OF CALCULATED MOLAR ABSORPTIVITIES WAVELENGTH 1 2 3 4 5 6 243.00 5.8124D+01 1.8558D+02 6.6742D+01 6.9016D+01 4.3821D+01 6.6725D+01 246.00 5.6969D+01 1.8190D+02 6.5415D+01 6.7644D+01 4.2950D+01 6.5398D+01 249.00 5.6780D+01 1.8129D+02 6.5198D+01 6.7420D+01 4.2808D+01 6.5182D+01 252.00 5.0980D+01 1.6277D+02 5.8538D+01 6.0533D+01 3.8435D+01 5.8524D+01 255.00 4.4706D+01 1.4274D+02 5.1334D+01 5.3083D+01 3.3705D+01 5.1321D+01 258.00 3.2925D+01 1.0513D+02 3.7806D+01 3.9095D+01 2.4823D+01 3.7797D+01 261.00 3.1724D+01 1.0129D+02 3.6427D+01 3.7668D+01 2.3917D+01 3.6418D+01 264.00 2.7418D+01 8.7543D+01 3.1483D+01 3.2556D+01 2.0671D+01 3.1475D+01 267.00 2.3307D+01 7.4417D+01 2.6762D+01 2.7674D+01 1.7572D+01 2.6756D+01 270.00 1.9436D+01 6.2057D+01 2.2318D+01 2.3078D+01 1.4653D+01 2.2312D+01 273.00 3.0030D+01 9.5883D+01 3.4482D+01 3.5657D+01 2.2640D+01 3.4474D+01 276.00 3.5525D+01 1.1343D+02 4.0792D+01 4.2182D+01 2.6783D+01 4.0782D+01 279.00 4.0768D+01 1.3017D+02 4.6812D+01 4.8407D+01 3.0736D+01 4.6800D+01 282.00 4.3751D+01 1.3969D+02 5.0238D+01 5.1950D+01 3.2985D+01 5.0225D+01 285.00 5.1243D+01 1.6361D+02 5.8840D+01 6.0844D+01 3.8633D+01 5.8825D+01 288.00 5.0868D+01 1.6242D+02 5.8410D+01 6.0400D+01 3.8350D+01 5.8395D+01 291.00 5.3112D+01 1.6958D+02 6.0986D+01 6.3064D+01 4.0042D+01 6.0971D+01 294.00 4.9003D+01 1.5646D+02 5.6267D+01 5.8185D+01 3.6944D+01 5.6253D+01 297.00 4.7966D+01 1.5315D+02 5.5078D+01 5.6955D+01 3.6163D+01 5.5064D+01 300.00 3.9457D+01 1.2598D+02 4.5307D+01 4.6851D+01 2.9748D+01 4.5296D+01 303.00 2.6864D+01 8.5774D+01 3.0847D+01 3.1898D+01 2.0253D+01 3.0839D+01 306.00 3.4022D+01 1.0863D+02 3.9066D+01 4.0397D+01 2.5650D+01 3.9056D+01 309.00 3.5594D+01 1.1365D+02 4.0871D+01 4.2264D+01 2.6835D+01 4.0861D+01 312.00 4.8949D+01 1.5629D+02 5.6205D+01 5.8121D+01 3.6903D+01 5.6191D+01 315.00 5.9308D+01 1.8936D+02 6.8100D+01 7.0421D+01 4.4713D+01 6.8083D+01 318.00 7.0217D+01 2.2419D+02 8.0626D+01 8.3374D+01 5.2937D+01 8.0606D+01 321.00 7.7678D+01 2.4802D+02 8.9194D+01 9.2233D+01 5.8562D+01 8.9171D+01 324.00 8.5279D+01 2.7228D+02 9.7921D+01 1.0126D+02 6.4293D+01 9.7897D+01 327.00 8.8888D+01 2.8381D+02 1.0207D+02 1.0554D+02 6.7014D+01 1.0204D+02 330.00 9.2342D+01 2.9484D+02 1.0603D+02 1.0964D+02 6.9618D+01 1.0600D+02 333.00 8.6304D+01 2.7556D+02 9.9099D+01 1.0248D+02 6.5066D+01 9.9074D+01 336.00 8.2268D+01 2.6267D+02 9.4465D+01 9.7684D+01 6.2023D+01 9.4441D+01 339.00 7.1584D+01 2.2856D+02 8.2196D+01 8.4997D+01 5.3968D+01 8.2176D+01 342.00 5.7560D+01 1.8378D+02 6.6093D+01 6.8345D+01 4.3395D+01 6.6077D+01 345.00 5.5860D+01 1.7835D+02 6.4141D+01 6.6327D+01 4.2113D+01 6.4125D+01 348.00 4.0584D+01 1.2958D+02 4.6601D+01 4.8189D+01 3.0597D+01 4.6589D+01 351.00 3.2580D+01 1.0403D+02 3.7411D+01 3.8685D+01 2.4563D+01 3.7401D+01 354.00 3.2508D+01 1.0379D+02 3.7328D+01 3.8600D+01 2.4508D+01 3.7318D+01 357.00 2.4021D+01 7.6697D+01 2.7583D+01 2.8522D+01 1.8110D+01 2.7576D+01 1Titrace Dominika Burkonova THE PRINTER#PLOTS BELOW USE VARIOUS CHARACTERS TO SPECIFY THE FOLLOWING#- CHARACTER E IS USED TO REPRESENT THE OBSERVED ABSORBANCES CHARACTER T IS USED TO REPRESENT THE CALCULATED ABSORBANCES CHARACTER S IS USED TO INDICATE THAT A(OBS.) EQUALS A(CALC.) CHARACTER L IS USED TO REPRESENT THE SPECIES Bkp CHARACTER 1 IS USED TO REPRESENT THE SPECIES Bkp(1)H(1) CHARACTER 2 IS USED TO REPRESENT THE SPECIES Bkp(1)H(2) CHARACTER 3 IS USED TO REPRESENT THE SPECIES Bkp(1)H(3) CHARACTER 4 IS USED TO REPRESENT THE SPECIES Bkp(1)H(4) CHARACTER 5 IS USED TO REPRESENT THE SPECIES Bkp(1)H(5) 1 COMPARISON SPECTRA NUMBER 1 RESIDUAL 243.00 * 1 L TE *-1.1319D-03 246.00 * 1 L S *-1.0710D-03 249.00 * 1 L S *-1.1547D-03 252.00 * 1 L S *-8.9515D-04 255.00 * 1 L S *-9.2772D-04 258.00 * + 1 + + L+ + S + + + + *-5.3888D-04 261.00 * 1 L S *-3.1254D-04 264.00 * 1 L S *-4.6086D-04 267.00 * 1 L S *-9.9622D-05 270.00 * 1 L S *-3.0610D-04 273.00 * 1 L S *-4.2160D-04 276.00 * 1 L S *-3.9305D-04 279.00 * 1 L S *-6.2287D-04 282.00 * 1 L S *-6.9218D-04 285.00 * 1 L S *-1.1442D-03 288.00 * 1 + + L + + + + + + + *-9.3970D-04 291.00 * 1 L S *-1.6311D-03 294.00 * 1 L S *-9.7993D-04 297.00 * 1 L S *-1.2591D-03 300.00 * 1 L S *-1.4742D-03 303.00 * 1 L TE *-1.4393D-03 306.00 * 1 L S *-1.7830D-03 309.00 * 1 L S *-1.5011D-03 312.00 * 1 L S *-1.5525D-03 315.00 * 1 L TE *-1.5245D-03 318.00 * + 1 + + L + S+ + + + + *-1.0241D-03 321.00 * 1 L S *-5.6486D-04 324.00 * 1 L S *-4.4000D-04 327.00 * 1 L S *-1.8697D-05 330.00 * 1 L S *-2.5472D-04 333.00 * 1 L S * 5.4622D-04 336.00 * * S *-1.1703D-04 339.00 * 1L S *-1.1973D-04 342.00 * 1 L S * 6.0551D-05 345.00 * 1 L S * 1.4627D-04 348.00 * 1 + L + + + + + + + + * 1.0303D-04 351.00 * 1 L S *-1.9677D-04 354.00 * 1 L S *-1.2606D-04 357.00 * 1 L S *-1.8627D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 1 = 9.5817D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 5 243.000 0.000 0.000 74.324 0.000 25.592 0.084 0.000 0.000 0.000 246.000 0.000 0.000 73.473 0.000 26.454 0.073 0.000 0.000 0.000 249.000 0.000 0.000 72.598 0.000 27.337 0.065 0.000 0.000 0.000 252.000 0.000 0.000 71.668 0.000 28.273 0.059 0.000 0.000 0.000 255.000 0.000 0.000 70.675 0.000 29.269 0.056 0.000 0.000 0.000 258.000 0.000 0.000 69.784 0.000 30.162 0.054 0.000 0.000 0.000 261.000 0.000 0.000 69.120 0.000 30.826 0.053 0.000 0.000 0.000 264.000 0.000 0.000 68.766 0.000 31.177 0.057 0.000 0.000 0.000 267.000 0.000 0.000 68.509 0.000 31.422 0.069 0.000 0.000 0.000 270.000 0.000 0.000 68.461 0.000 31.451 0.088 0.000 0.000 0.000 273.000 0.000 0.000 68.374 0.000 31.518 0.108 0.000 0.000 0.000 276.000 0.000 0.000 68.547 0.000 31.329 0.125 0.000 0.000 0.000 279.000 0.000 0.000 68.992 0.000 30.876 0.132 0.000 0.000 0.000 282.000 0.000 0.000 69.636 0.000 30.235 0.129 0.000 0.000 0.000 285.000 0.000 0.000 70.451 0.000 29.431 0.118 0.000 0.000 0.000 288.000 0.000 0.000 71.265 0.000 28.631 0.104 0.000 0.000 0.000 291.000 0.000 0.000 72.120 0.000 27.792 0.088 0.000 0.000 0.000 294.000 0.000 0.000 72.903 0.000 27.023 0.074 0.000 0.000 0.000 297.000 0.000 0.000 73.417 0.000 26.517 0.066 0.000 0.000 0.000 300.000 0.000 0.000 73.754 0.000 26.181 0.065 0.000 0.000 0.000 303.000 0.000 0.000 73.808 0.000 26.124 0.068 0.000 0.000 0.000 306.000 0.000 0.000 73.386 0.000 26.539 0.075 0.000 0.000 0.000 309.000 0.000 0.000 72.479 0.000 27.435 0.085 0.000 0.000 0.000 312.000 0.000 0.000 70.915 0.000 28.986 0.099 0.000 0.000 0.000 315.000 0.000 0.000 68.714 0.000 31.174 0.112 0.000 0.000 0.000 318.000 0.000 0.000 66.056 0.000 33.817 0.126 0.000 0.000 0.000 321.000 0.000 0.000 63.027 0.000 36.832 0.141 0.000 0.000 0.000 324.000 0.000 0.000 59.966 0.000 39.879 0.154 0.000 0.000 0.000 327.000 0.000 0.000 56.929 0.000 42.903 0.168 0.000 0.000 0.000 330.000 0.000 0.000 54.295 0.000 45.525 0.180 0.000 0.000 0.000 333.000 0.000 0.000 52.361 0.000 47.450 0.189 0.000 0.000 0.000 336.000 0.000 0.000 51.214 0.000 48.592 0.195 0.000 0.000 0.000 339.000 0.000 0.000 51.434 0.000 48.373 0.193 0.000 0.000 0.000 342.000 0.000 0.000 53.005 0.000 46.807 0.188 0.000 0.000 0.000 345.000 0.000 0.000 55.734 0.000 44.091 0.176 0.000 0.000 0.000 348.000 0.000 0.000 59.563 0.000 40.276 0.161 0.000 0.000 0.000 351.000 0.000 0.000 63.799 0.000 36.060 0.141 0.000 0.000 0.000 354.000 0.000 0.000 68.302 0.000 31.572 0.125 0.000 0.000 0.000 357.000 0.000 0.000 72.316 0.000 27.578 0.106 0.000 0.000 0.000 1 COMPARISON SPECTRA NUMBER 2 RESIDUAL 243.00 * 1 L S * 2.3517D-04 246.00 * 1 L S * 3.2969D-04 249.00 * 1 L S * 4.7337D-04 252.00 * 1 L S * 1.9030D-04 255.00 * 1 L S * 3.1773D-04 258.00 * + 1+ + L + + S + + + + * 2.9858D-04 261.00 * 1 L S * 6.6054D-04 264.00 * 1 L S *-2.0592D-04 267.00 * 1 L S *-4.8917D-04 270.00 * 1 L S * 6.4305D-05 273.00 * 1 L S * 1.4420D-04 276.00 * 1 L S * 8.4246D-05 279.00 * 1 L S *-2.3154D-05 282.00 * 1 L S * 1.4723D-04 285.00 * 1 L S * 1.5059D-04 288.00 * + + + + + + + + + *-1.4113D-04 291.00 * 1 L S * 3.7152D-04 294.00 * 1 L S * 2.7741D-04 297.00 * 1 L S * 2.8399D-04 300.00 * 1 L S * 9.5045D-05 303.00 * 1 L S *-4.1963D-05 306.00 * 1 L S * 3.2042D-05 309.00 * 1 L S *-1.4904D-04 312.00 * 1 L S *-1.9150D-04 315.00 * 1 L S * 9.5323D-06 318.00 * + 1+ + + S+ + + + + * 1.6770D-04 321.00 * 1 L S *-5.0290D-04 324.00 * 1 L S * 1.3288D-04 327.00 * 1L S *-2.6130D-04 330.00 * L1 S *-2.5943D-04 333.00 * L 1 S * 1.6507D-04 336.00 * L 1 S * 7.7669D-05 339.00 * L 1 S * 3.4220D-04 342.00 * L 1 S * 6.8181D-05 345.00 * * S * 1.0147D-04 348.00 * 1+L +S + + + + + + + * 3.9457D-06 351.00 * 1 L S * 7.7636D-05 354.00 * 1 L S *-3.6306D-05 357.00 * 1 L S *-3.6475D-06 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 2 = 2.6583D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 5 243.000 0.000 0.000 69.674 0.000 30.202 0.124 0.000 0.000 0.000 246.000 0.000 0.000 68.736 0.000 31.156 0.108 0.000 0.000 0.000 249.000 0.000 0.000 67.775 0.000 32.129 0.096 0.000 0.000 0.000 252.000 0.000 0.000 66.757 0.000 33.155 0.087 0.000 0.000 0.000 255.000 0.000 0.000 65.677 0.000 34.242 0.082 0.000 0.000 0.000 258.000 0.000 0.000 64.710 0.000 35.210 0.079 0.000 0.000 0.000 261.000 0.000 0.000 63.993 0.000 35.929 0.078 0.000 0.000 0.000 264.000 0.000 0.000 63.610 0.000 36.306 0.084 0.000 0.000 0.000 267.000 0.000 0.000 63.331 0.000 36.568 0.101 0.000 0.000 0.000 270.000 0.000 0.000 63.276 0.000 36.596 0.128 0.000 0.000 0.000 273.000 0.000 0.000 63.178 0.000 36.663 0.158 0.000 0.000 0.000 276.000 0.000 0.000 63.361 0.000 36.457 0.183 0.000 0.000 0.000 279.000 0.000 0.000 63.839 0.000 35.968 0.193 0.000 0.000 0.000 282.000 0.000 0.000 64.536 0.000 35.275 0.189 0.000 0.000 0.000 285.000 0.000 0.000 65.420 0.000 34.406 0.174 0.000 0.000 0.000 288.000 0.000 0.000 66.309 0.000 33.538 0.153 0.000 0.000 0.000 291.000 0.000 0.000 67.246 0.000 32.624 0.131 0.000 0.000 0.000 294.000 0.000 0.000 68.108 0.000 31.782 0.109 0.000 0.000 0.000 297.000 0.000 0.000 68.675 0.000 31.227 0.098 0.000 0.000 0.000 300.000 0.000 0.000 69.047 0.000 30.856 0.096 0.000 0.000 0.000 303.000 0.000 0.000 69.105 0.000 30.793 0.102 0.000 0.000 0.000 306.000 0.000 0.000 68.640 0.000 31.249 0.111 0.000 0.000 0.000 309.000 0.000 0.000 67.641 0.000 32.233 0.126 0.000 0.000 0.000 312.000 0.000 0.000 65.929 0.000 33.926 0.146 0.000 0.000 0.000 315.000 0.000 0.000 63.543 0.000 36.292 0.165 0.000 0.000 0.000 318.000 0.000 0.000 60.697 0.000 39.119 0.184 0.000 0.000 0.000 321.000 0.000 0.000 57.497 0.000 42.300 0.203 0.000 0.000 0.000 324.000 0.000 0.000 54.309 0.000 45.469 0.222 0.000 0.000 0.000 327.000 0.000 0.000 51.192 0.000 48.569 0.239 0.000 0.000 0.000 330.000 0.000 0.000 48.524 0.000 51.221 0.255 0.000 0.000 0.000 333.000 0.000 0.000 46.586 0.000 53.147 0.267 0.000 0.000 0.000 336.000 0.000 0.000 45.444 0.000 54.282 0.274 0.000 0.000 0.000 339.000 0.000 0.000 45.663 0.000 54.065 0.272 0.000 0.000 0.000 342.000 0.000 0.000 47.229 0.000 52.506 0.265 0.000 0.000 0.000 345.000 0.000 0.000 49.977 0.000 49.773 0.250 0.000 0.000 0.000 348.000 0.000 0.000 53.892 0.000 45.877 0.231 0.000 0.000 0.000 351.000 0.000 0.000 58.307 0.000 41.488 0.204 0.000 0.000 0.000 354.000 0.000 0.000 63.098 0.000 36.719 0.184 0.000 0.000 0.000 357.000 0.000 0.000 67.458 0.000 32.386 0.157 0.000 0.000 0.000 1 COMPARISON SPECTRA NUMBER 3 RESIDUAL 243.00 * 1 L S * 9.7179D-04 246.00 * 1 L S * 9.3182D-04 249.00 * 1 L S * 9.5508D-04 252.00 * 1 L S * 8.8413D-04 255.00 * 1 L S * 9.5996D-04 258.00 * + + 1 + L + + S + + + + * 5.5979D-04 261.00 * 1 L S * 3.0420D-04 264.00 * 1 L S * 9.6632D-04 267.00 * 1 L S * 6.8986D-04 270.00 * 1 L S * 8.8956D-05 273.00 * 1 L S * 2.8046D-04 276.00 * 1 L S *-1.6538D-05 279.00 * 1 L S * 2.4301D-04 282.00 * 1 L S * 1.3168D-04 285.00 * 1 L S * 7.5424D-04 288.00 * + 1 L + + + + + + + + * 9.3352D-04 291.00 * 1 L S * 9.2736D-04 294.00 * 1 L S * 3.4426D-04 297.00 * 1 L S * 9.1346D-04 300.00 * 1 L S * 8.4184D-04 303.00 * 1 L S * 7.8404D-04 306.00 * 1 L S * 9.5014D-04 309.00 * 1 L ET * 9.1330D-04 312.00 * 1 L S * 8.9833D-04 315.00 * 1 L S * 7.2805D-04 318.00 * + + 1 L + + + + + + + * 2.9681D-04 321.00 * * S * 2.8878D-04 324.00 * L 1 S *-1.0230D-04 327.00 * L 1 S * 4.4666D-06 330.00 * L 1 S * 4.6319D-04 333.00 * L 1 S *-3.7097D-04 336.00 * L 1 S * 2.9491D-04 339.00 * L 1 S *-6.6861D-05 342.00 * L 1 S *-1.6431D-04 345.00 * L 1 S *-1.8163D-05 348.00 * +1 + S + + + + + + + * 7.7777D-05 351.00 * * S * 2.8886D-04 354.00 * 1 L S * 1.4357D-04 357.00 * 1 L S * 1.7108D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 3 = 6.6023D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 5 243.000 0.000 0.000 62.810 0.000 36.983 0.206 0.000 0.000 0.000 246.000 0.000 0.000 61.782 0.000 38.039 0.180 0.000 0.000 0.000 249.000 0.000 0.000 60.733 0.000 39.108 0.159 0.000 0.000 0.000 252.000 0.000 0.000 59.629 0.000 40.227 0.144 0.000 0.000 0.000 255.000 0.000 0.000 58.463 0.000 41.402 0.134 0.000 0.000 0.000 258.000 0.000 0.000 57.427 0.000 42.444 0.130 0.000 0.000 0.000 261.000 0.000 0.000 56.661 0.000 43.211 0.128 0.000 0.000 0.000 264.000 0.000 0.000 56.252 0.000 43.611 0.136 0.000 0.000 0.000 267.000 0.000 0.000 55.952 0.000 43.884 0.164 0.000 0.000 0.000 270.000 0.000 0.000 55.887 0.000 43.904 0.209 0.000 0.000 0.000 273.000 0.000 0.000 55.776 0.000 43.966 0.258 0.000 0.000 0.000 276.000 0.000 0.000 55.964 0.000 43.739 0.298 0.000 0.000 0.000 279.000 0.000 0.000 56.469 0.000 43.215 0.316 0.000 0.000 0.000 282.000 0.000 0.000 57.213 0.000 42.478 0.309 0.000 0.000 0.000 285.000 0.000 0.000 58.164 0.000 41.551 0.285 0.000 0.000 0.000 288.000 0.000 0.000 59.127 0.000 40.621 0.252 0.000 0.000 0.000 291.000 0.000 0.000 60.148 0.000 39.636 0.216 0.000 0.000 0.000 294.000 0.000 0.000 61.094 0.000 38.724 0.181 0.000 0.000 0.000 297.000 0.000 0.000 61.718 0.000 38.120 0.162 0.000 0.000 0.000 300.000 0.000 0.000 62.128 0.000 37.712 0.160 0.000 0.000 0.000 303.000 0.000 0.000 62.190 0.000 37.641 0.169 0.000 0.000 0.000 306.000 0.000 0.000 61.676 0.000 38.140 0.185 0.000 0.000 0.000 309.000 0.000 0.000 60.579 0.000 39.212 0.209 0.000 0.000 0.000 312.000 0.000 0.000 58.719 0.000 41.042 0.239 0.000 0.000 0.000 315.000 0.000 0.000 56.161 0.000 43.570 0.269 0.000 0.000 0.000 318.000 0.000 0.000 53.162 0.000 46.540 0.298 0.000 0.000 0.000 321.000 0.000 0.000 49.855 0.000 49.820 0.325 0.000 0.000 0.000 324.000 0.000 0.000 46.626 0.000 53.023 0.351 0.000 0.000 0.000 327.000 0.000 0.000 43.529 0.000 56.096 0.376 0.000 0.000 0.000 330.000 0.000 0.000 40.925 0.000 58.679 0.396 0.000 0.000 0.000 333.000 0.000 0.000 39.060 0.000 60.528 0.412 0.000 0.000 0.000 336.000 0.000 0.000 37.971 0.000 61.607 0.422 0.000 0.000 0.000 339.000 0.000 0.000 38.180 0.000 61.401 0.419 0.000 0.000 0.000 342.000 0.000 0.000 39.675 0.000 59.913 0.411 0.000 0.000 0.000 345.000 0.000 0.000 42.337 0.000 57.273 0.391 0.000 0.000 0.000 348.000 0.000 0.000 46.207 0.000 53.428 0.365 0.000 0.000 0.000 351.000 0.000 0.000 50.685 0.000 48.987 0.328 0.000 0.000 0.000 354.000 0.000 0.000 55.685 0.000 44.016 0.299 0.000 0.000 0.000 357.000 0.000 0.000 60.372 0.000 39.369 0.259 0.000 0.000 0.000 1 COMPARISON SPECTRA NUMBER 4 RESIDUAL 243.00 * 1 L S * 2.0540D-03 246.00 * 1L S * 1.8231D-03 249.00 * * S * 1.5699D-03 252.00 * L1 S * 1.6251D-03 255.00 * L 1 S * 1.3610D-03 258.00 * + + L 1+ + + S + + + + * 6.5296D-04 261.00 * L 1 S * 8.6202D-04 264.00 * L 1 ET * 1.4878D-03 267.00 * L 1 S * 1.3014D-03 270.00 * L 1 S * 3.8102D-04 273.00 * L 1 S * 9.1147D-04 276.00 * L 1 S * 1.0271D-03 279.00 * L1 S * 1.1471D-03 282.00 * L 1 S * 1.2405D-03 285.00 * L1 S * 1.2368D-03 288.00 * + L1 + E+ + + + + + + * 1.3287D-03 291.00 * L1 S * 1.5021D-03 294.00 * 1L S * 1.2050D-03 297.00 * 1L S * 1.6978D-03 300.00 * 1L ET * 1.8657D-03 303.00 * 1 L S * 1.4748D-03 306.00 * 1L S * 2.0271D-03 309.00 * * S * 1.5857D-03 312.00 * L 1 S * 1.6457D-03 315.00 * L 1 S * 1.1869D-03 318.00 * + +L 1+ + +T + + + + * 7.8764D-04 321.00 * L 1 S * 9.6677D-04 324.00 * L 1 S * 2.9327D-04 327.00 * L 1 S * 1.2407D-04 330.00 * L 1 S *-2.6402D-04 333.00 * L 1 S *-5.2842D-04 336.00 * L 1 S *-4.4037D-04 339.00 * L 1 S * 2.0569D-04 342.00 * L 1 S * 8.8621D-05 345.00 * L 1 S *-1.6476D-04 348.00 * L + 1 + S + + + + + + + * 1.6697D-04 351.00 * L 1 S * 2.5529D-04 354.00 * L1 S * 3.7752D-04 357.00 * * S * 5.4194D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 4 = 1.2550D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 5 243.000 0.000 0.000 52.088 0.000 47.502 0.410 0.000 0.000 0.000 246.000 0.000 0.000 51.006 0.000 48.639 0.356 0.000 0.000 0.000 249.000 0.000 0.000 49.910 0.000 49.777 0.313 0.000 0.000 0.000 252.000 0.000 0.000 48.765 0.000 50.952 0.282 0.000 0.000 0.000 255.000 0.000 0.000 47.566 0.000 52.172 0.262 0.000 0.000 0.000 258.000 0.000 0.000 46.508 0.000 53.239 0.252 0.000 0.000 0.000 261.000 0.000 0.000 45.733 0.000 54.019 0.248 0.000 0.000 0.000 264.000 0.000 0.000 45.319 0.000 54.417 0.264 0.000 0.000 0.000 267.000 0.000 0.000 45.009 0.000 54.674 0.316 0.000 0.000 0.000 270.000 0.000 0.000 44.929 0.000 54.667 0.403 0.000 0.000 0.000 273.000 0.000 0.000 44.803 0.000 54.699 0.497 0.000 0.000 0.000 276.000 0.000 0.000 44.979 0.000 54.446 0.574 0.000 0.000 0.000 279.000 0.000 0.000 45.481 0.000 53.909 0.610 0.000 0.000 0.000 282.000 0.000 0.000 46.234 0.000 53.166 0.599 0.000 0.000 0.000 285.000 0.000 0.000 47.210 0.000 52.235 0.555 0.000 0.000 0.000 288.000 0.000 0.000 48.209 0.000 51.297 0.494 0.000 0.000 0.000 291.000 0.000 0.000 49.280 0.000 50.296 0.424 0.000 0.000 0.000 294.000 0.000 0.000 50.281 0.000 49.361 0.358 0.000 0.000 0.000 297.000 0.000 0.000 50.944 0.000 48.734 0.322 0.000 0.000 0.000 300.000 0.000 0.000 51.379 0.000 48.304 0.318 0.000 0.000 0.000 303.000 0.000 0.000 51.442 0.000 48.223 0.335 0.000 0.000 0.000 306.000 0.000 0.000 50.892 0.000 48.743 0.366 0.000 0.000 0.000 309.000 0.000 0.000 49.731 0.000 49.857 0.411 0.000 0.000 0.000 312.000 0.000 0.000 47.793 0.000 51.739 0.467 0.000 0.000 0.000 315.000 0.000 0.000 45.187 0.000 54.294 0.519 0.000 0.000 0.000 318.000 0.000 0.000 42.206 0.000 57.227 0.567 0.000 0.000 0.000 321.000 0.000 0.000 39.011 0.000 60.379 0.610 0.000 0.000 0.000 324.000 0.000 0.000 35.979 0.000 63.371 0.650 0.000 0.000 0.000 327.000 0.000 0.000 33.149 0.000 66.165 0.686 0.000 0.000 0.000 330.000 0.000 0.000 30.826 0.000 68.457 0.716 0.000 0.000 0.000 333.000 0.000 0.000 29.193 0.000 70.067 0.740 0.000 0.000 0.000 336.000 0.000 0.000 28.252 0.000 70.995 0.753 0.000 0.000 0.000 339.000 0.000 0.000 28.432 0.000 70.819 0.748 0.000 0.000 0.000 342.000 0.000 0.000 29.729 0.000 69.531 0.740 0.000 0.000 0.000 345.000 0.000 0.000 32.078 0.000 67.211 0.710 0.000 0.000 0.000 348.000 0.000 0.000 35.589 0.000 63.736 0.674 0.000 0.000 0.000 351.000 0.000 0.000 39.801 0.000 59.580 0.618 0.000 0.000 0.000 354.000 0.000 0.000 44.700 0.000 54.724 0.576 0.000 0.000 0.000 357.000 0.000 0.000 49.498 0.000 49.993 0.508 0.000 0.000 0.000 1 COMPARISON SPECTRA NUMBER 5 RESIDUAL 243.00 * L 1 S *-9.1464D-04 246.00 * L 1 S *-9.0827D-04 249.00 * L 1 S *-8.4880D-04 252.00 * L 1 S *-9.7735D-04 255.00 * L 1 S *-1.0783D-03 258.00 * + +L + 1 + + S + + + + *-6.2012D-04 261.00 * L 1 S *-1.4508D-03 264.00 * L 1 TE *-1.3261D-03 267.00 * L 1 S *-1.1171D-03 270.00 * L 1 S *-9.6136D-05 273.00 * L 1 S *-6.7114D-04 276.00 * L 1 S *-3.7485D-04 279.00 * L 1 S *-2.2333D-04 282.00 * L 1 S *-3.1524D-04 285.00 * L 1 S *-2.4168D-04 288.00 * +L 1 + S+ + + + + + + *-4.5610D-04 291.00 * L 1 S *-8.2441D-05 294.00 * L 1 S * 2.1196D-04 297.00 * L 1 S *-4.8584D-04 300.00 * L 1 S * 7.8775D-05 303.00 * L 1 S * 6.4147D-04 306.00 * L 1 S * 2.1571D-04 309.00 * L 1 S * 2.6060D-04 312.00 * L 1 S * 2.2751D-04 315.00 * L 1 S * 5.4159D-04 318.00 * + L + + 1 + +S + + + + * 2.5606D-04 321.00 * L 1 S * 1.4048D-04 324.00 * L 1 S * 9.5423D-05 327.00 * L 1 S *-1.0541D-04 330.00 * L 1 S * 2.5902D-04 333.00 * L 1 S *-7.9770D-04 336.00 * L 1 S *-7.8690D-05 339.00 * L 1 S *-5.8247D-04 342.00 * L 1 S *-2.9824D-04 345.00 * L 1 S *-4.9936D-04 348.00 * L + 1 + S + + + + + + + *-4.2921D-04 351.00 * L 1 S *-4.5831D-04 354.00 * L 1 S *-3.0253D-04 357.00 * L 1 S *-9.2621D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 5 = 6.4543D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 5 243.000 0.000 0.000 43.691 0.000 55.637 0.671 0.001 0.000 0.000 246.000 0.000 0.000 42.641 0.000 56.779 0.580 0.001 0.000 0.000 249.000 0.000 0.000 41.582 0.000 57.909 0.508 0.000 0.000 0.000 252.000 0.000 0.000 40.481 0.000 59.062 0.457 0.000 0.000 0.000 255.000 0.000 0.000 39.334 0.000 60.243 0.423 0.000 0.000 0.000 258.000 0.000 0.000 38.328 0.000 61.266 0.405 0.000 0.000 0.000 261.000 0.000 0.000 37.595 0.000 62.008 0.397 0.000 0.000 0.000 264.000 0.000 0.000 37.202 0.000 62.376 0.422 0.000 0.000 0.000 267.000 0.000 0.000 36.901 0.000 62.593 0.506 0.000 0.000 0.000 270.000 0.000 0.000 36.812 0.000 62.543 0.644 0.001 0.000 0.000 273.000 0.000 0.000 36.678 0.000 62.528 0.794 0.001 0.000 0.000 276.000 0.000 0.000 36.830 0.000 62.253 0.916 0.001 0.000 0.000 279.000 0.000 0.000 37.296 0.000 61.728 0.975 0.001 0.000 0.000 282.000 0.000 0.000 38.008 0.000 61.030 0.961 0.001 0.000 0.000 285.000 0.000 0.000 38.942 0.000 60.165 0.892 0.001 0.000 0.000 288.000 0.000 0.000 39.907 0.000 59.295 0.797 0.001 0.000 0.000 291.000 0.000 0.000 40.951 0.000 58.362 0.686 0.001 0.000 0.000 294.000 0.000 0.000 41.934 0.000 57.484 0.582 0.001 0.000 0.000 297.000 0.000 0.000 42.588 0.000 56.888 0.524 0.000 0.000 0.000 300.000 0.000 0.000 43.013 0.000 56.468 0.519 0.000 0.000 0.000 303.000 0.000 0.000 43.072 0.000 56.381 0.547 0.000 0.000 0.000 306.000 0.000 0.000 42.528 0.000 56.876 0.596 0.001 0.000 0.000 309.000 0.000 0.000 41.390 0.000 57.942 0.668 0.001 0.000 0.000 312.000 0.000 0.000 39.514 0.000 59.732 0.753 0.001 0.000 0.000 315.000 0.000 0.000 37.034 0.000 62.136 0.829 0.001 0.000 0.000 318.000 0.000 0.000 34.252 0.000 64.850 0.897 0.001 0.000 0.000 321.000 0.000 0.000 31.331 0.000 67.713 0.956 0.001 0.000 0.000 324.000 0.000 0.000 28.615 0.000 70.376 1.008 0.001 0.000 0.000 327.000 0.000 0.000 26.127 0.000 72.818 1.054 0.001 0.000 0.000 330.000 0.000 0.000 24.118 0.000 74.788 1.093 0.001 0.000 0.000 333.000 0.000 0.000 22.723 0.000 76.154 1.122 0.001 0.000 0.000 336.000 0.000 0.000 21.925 0.000 76.935 1.139 0.001 0.000 0.000 339.000 0.000 0.000 22.077 0.000 76.789 1.133 0.001 0.000 0.000 342.000 0.000 0.000 23.178 0.000 75.697 1.124 0.001 0.000 0.000 345.000 0.000 0.000 25.196 0.000 73.716 1.087 0.001 0.000 0.000 348.000 0.000 0.000 28.267 0.000 70.688 1.044 0.001 0.000 0.000 351.000 0.000 0.000 32.045 0.000 66.984 0.970 0.001 0.000 0.000 354.000 0.000 0.000 36.568 0.000 62.513 0.919 0.001 0.000 0.000 357.000 0.000 0.000 41.146 0.000 58.029 0.824 0.001 0.000 0.000 1 COMPARISON SPECTRA NUMBER 6 RESIDUAL 243.00 * L 1 S *-2.5212D-03 246.00 * L 1 S *-2.4299D-03 249.00 * L 1 S *-2.2581D-03 252.00 * L 1 S *-2.0391D-03 255.00 * L 1 S *-1.8407D-03 258.00 * + L + + 1+ + S + + + + *-1.1553D-03 261.00 * L 1 S *-1.5062D-03 264.00 * L 1 S *-1.4558D-03 267.00 * L 1 S *-1.0155D-03 270.00 * L 1 S *-1.2441D-04 273.00 * L 1 S *-7.6362D-04 276.00 * L 1 S *-5.2398D-04 279.00 * L 1 S *-5.6896D-04 282.00 * L 1 S *-5.5274D-04 285.00 * L 1 S *-7.5350D-04 288.00 * L + + S+ + + + + + + *-7.8999D-04 291.00 * L 1 S *-8.9690D-04 294.00 * L 1 S *-1.1289D-03 297.00 * L 1 S *-1.6919D-03 300.00 * L 1 S *-1.3682D-03 303.00 * L 1 S *-1.0679D-03 306.00 * L 1 S *-1.0496D-03 309.00 * L 1 TE *-5.9658D-04 312.00 * L 1 S *-4.2176D-04 315.00 * L 1 S *-3.2211D-04 318.00 * + L + + 1+ + S + + + + *-3.8936D-05 321.00 * L 1 S * 3.0709D-04 324.00 *2 L 1 S * 3.9005D-04 327.00 *2 L 1 S * 5.6776D-04 330.00 *2 L 1 S * 3.4965D-04 333.00 *2 L 1 S * 8.0653D-04 336.00 * L 1 S * 2.3921D-04 339.00 * L 1 S * 1.5778D-05 342.00 * L 1 S * 2.2015D-04 345.00 * L 1 S * 3.1166D-04 348.00 * L + 1+ S + + + + + + + *-2.8453D-04 351.00 * L 1 S *-1.7442D-04 354.00 * L 1 S *-2.7552D-04 357.00 * L 1 S *-4.0939D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 6 = 1.1625D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 5 243.000 0.000 0.000 31.132 0.000 67.480 1.386 0.002 0.000 0.000 246.000 0.000 0.000 30.248 0.000 68.559 1.191 0.002 0.000 0.000 249.000 0.000 0.000 29.360 0.000 69.598 1.040 0.002 0.000 0.000 252.000 0.000 0.000 28.440 0.000 70.629 0.929 0.001 0.000 0.000 255.000 0.000 0.000 27.486 0.000 71.656 0.857 0.001 0.000 0.000 258.000 0.000 0.000 26.656 0.000 72.526 0.816 0.001 0.000 0.000 261.000 0.000 0.000 26.055 0.000 73.147 0.797 0.001 0.000 0.000 264.000 0.000 0.000 25.727 0.000 73.426 0.846 0.001 0.000 0.000 267.000 0.000 0.000 25.464 0.000 73.523 1.012 0.001 0.000 0.000 270.000 0.000 0.000 25.363 0.000 73.349 1.286 0.002 0.000 0.000 273.000 0.000 0.000 25.223 0.000 73.193 1.581 0.002 0.000 0.000 276.000 0.000 0.000 25.321 0.000 72.851 1.825 0.003 0.000 0.000 279.000 0.000 0.000 25.686 0.000 72.365 1.946 0.003 0.000 0.000 282.000 0.000 0.000 26.270 0.000 71.802 1.924 0.003 0.000 0.000 285.000 0.000 0.000 27.054 0.000 71.147 1.796 0.003 0.000 0.000 288.000 0.000 0.000 27.878 0.000 70.506 1.613 0.003 0.000 0.000 291.000 0.000 0.000 28.781 0.000 69.819 1.398 0.002 0.000 0.000 294.000 0.000 0.000 29.642 0.000 69.165 1.191 0.002 0.000 0.000 297.000 0.000 0.000 30.217 0.000 68.704 1.078 0.002 0.000 0.000 300.000 0.000 0.000 30.585 0.000 68.345 1.068 0.002 0.000 0.000 303.000 0.000 0.000 30.628 0.000 68.244 1.126 0.002 0.000 0.000 306.000 0.000 0.000 30.147 0.000 68.628 1.223 0.002 0.000 0.000 309.000 0.000 0.000 29.158 0.000 69.478 1.363 0.002 0.000 0.000 312.000 0.000 0.000 27.560 0.000 70.915 1.522 0.002 0.000 0.000 315.000 0.000 0.000 25.505 0.000 72.839 1.654 0.002 0.000 0.000 318.000 0.000 0.000 23.263 0.000 74.970 1.765 0.003 0.000 0.000 321.000 0.000 0.000 20.977 0.000 77.167 1.854 0.003 0.000 0.000 324.000 0.000 0.000 18.908 0.000 79.158 1.930 0.003 0.000 0.000 327.000 0.000 0.000 17.061 0.000 80.941 1.995 0.003 0.000 0.000 330.000 0.000 0.000 15.601 0.000 82.347 2.048 0.003 0.000 0.000 333.000 0.000 0.000 14.603 0.000 83.304 2.090 0.003 0.000 0.000 336.000 0.000 0.000 14.038 0.000 83.846 2.113 0.003 0.000 0.000 339.000 0.000 0.000 14.146 0.000 83.748 2.103 0.003 0.000 0.000 342.000 0.000 0.000 14.926 0.000 82.973 2.098 0.003 0.000 0.000 345.000 0.000 0.000 16.379 0.000 81.570 2.048 0.003 0.000 0.000 348.000 0.000 0.000 18.644 0.000 79.358 1.995 0.003 0.000 0.000 351.000 0.000 0.000 21.525 0.000 76.585 1.887 0.003 0.000 0.000 354.000 0.000 0.000 25.108 0.000 73.061 1.828 0.003 0.000 0.000 357.000 0.000 0.000 28.912 0.000 69.408 1.678 0.002 0.000 0.000 1 COMPARISON SPECTRA NUMBER 7 RESIDUAL 243.00 * 2 L 1 ET * 1.4087D-03 246.00 * 2 L 1 S * 1.3953D-03 249.00 * 2 L 1 S * 1.4284D-03 252.00 * 2 L 1 S * 1.5382D-03 255.00 *2 L 1 S * 1.5992D-03 258.00 *2 L + + + + 1 + S + + + + * 1.0080D-03 261.00 *2 L 1 S * 1.6209D-03 264.00 *2 L 1 S * 9.6478D-04 267.00 *2 L 1 S * 7.9095D-04 270.00 *2L 1 S * 1.8185D-04 273.00 *2L 1 S * 7.7776D-04 276.00 *2L 1 S * 3.8003D-04 279.00 *2L 1 S * 1.8487D-04 282.00 *2L 1 S * 5.8968D-05 285.00 *2L 1 S *-1.2138D-04 288.00 *2 L + + 1 S + + + + + + + *-2.4061D-04 291.00 *2 L 1 S *-6.3660D-04 294.00 *2 L 1 S *-3.9342D-04 297.00 *2 L 1 S * 9.1719D-05 300.00 *2 L 1 S *-5.1800D-04 303.00 *2 L 1 S *-6.1222D-04 306.00 * 2 L 1 S *-6.1123D-04 309.00 * 2 L 1 S *-4.7426D-04 312.00 * 2 L 1 S *-3.1783D-04 315.00 * 2 L 1 S *-1.4178D-04 318.00 * 2L + + + + 1 + S + + + + *-3.4634D-05 321.00 * 2L 1 S *-1.3552D-04 324.00 * * 1 S * 1.7288D-04 327.00 * * 1 S * 2.4005D-04 330.00 * * 1 S * 2.2984D-04 333.00 * L2 1 S * 6.5345D-04 336.00 * L2 1 S * 3.9301D-04 339.00 * * 1 S * 2.1722D-04 342.00 *L2 1 S * 2.5876D-04 345.00 *L2 1 S * 2.8154D-04 348.00 ** + + 1 S + + + + + + + * 4.0562D-04 351.00 ** 1 S * 2.3418D-04 354.00 ** 1 S * 4.5547D-04 357.00 *L 1 S * 1.5248D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 7 = 7.7276D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 5 243.000 0.000 0.000 12.492 0.000 82.339 5.143 0.026 0.000 0.000 246.000 0.000 0.000 12.109 0.000 83.460 4.409 0.022 0.000 0.000 249.000 0.000 0.000 11.713 0.000 84.431 3.837 0.018 0.000 0.000 252.000 0.000 0.000 11.293 0.000 85.280 3.412 0.016 0.000 0.000 255.000 0.000 0.000 10.849 0.000 86.010 3.127 0.014 0.000 0.000 258.000 0.000 0.000 10.462 0.000 86.562 2.963 0.013 0.000 0.000 261.000 0.000 0.000 10.182 0.000 86.926 2.880 0.012 0.000 0.000 264.000 0.000 0.000 10.016 0.000 86.925 3.045 0.013 0.000 0.000 267.000 0.000 0.000 9.853 0.000 86.512 3.620 0.015 0.000 0.000 270.000 0.000 0.000 9.742 0.000 85.671 4.568 0.019 0.000 0.000 273.000 0.000 0.000 9.610 0.000 84.795 5.571 0.024 0.000 0.000 276.000 0.000 0.000 9.598 0.000 83.976 6.398 0.028 0.000 0.000 279.000 0.000 0.000 9.737 0.000 83.413 6.820 0.031 0.000 0.000 282.000 0.000 0.000 10.008 0.000 83.182 6.779 0.031 0.000 0.000 285.000 0.000 0.000 10.402 0.000 83.183 6.385 0.030 0.000 0.000 288.000 0.000 0.000 10.836 0.000 83.339 5.797 0.027 0.000 0.000 291.000 0.000 0.000 11.328 0.000 83.561 5.088 0.024 0.000 0.000 294.000 0.000 0.000 11.808 0.000 83.784 4.387 0.021 0.000 0.000 297.000 0.000 0.000 12.128 0.000 83.854 3.999 0.019 0.000 0.000 300.000 0.000 0.000 12.316 0.000 83.688 3.978 0.018 0.000 0.000 303.000 0.000 0.000 12.320 0.000 83.473 4.188 0.019 0.000 0.000 306.000 0.000 0.000 12.049 0.000 83.409 4.521 0.021 0.000 0.000 309.000 0.000 0.000 11.521 0.000 83.477 4.979 0.023 0.000 0.000 312.000 0.000 0.000 10.710 0.000 83.796 5.470 0.025 0.000 0.000 315.000 0.000 0.000 9.721 0.000 84.423 5.829 0.027 0.000 0.000 318.000 0.000 0.000 8.692 0.000 85.183 6.097 0.028 0.000 0.000 321.000 0.000 0.000 7.688 0.000 86.002 6.282 0.029 0.000 0.000 324.000 0.000 0.000 6.813 0.000 86.727 6.430 0.030 0.000 0.000 327.000 0.000 0.000 6.056 0.000 87.367 6.547 0.030 0.000 0.000 330.000 0.000 0.000 5.473 0.000 87.851 6.645 0.031 0.000 0.000 333.000 0.000 0.000 5.082 0.000 88.161 6.725 0.031 0.000 0.000 336.000 0.000 0.000 4.864 0.000 88.335 6.770 0.031 0.000 0.000 339.000 0.000 0.000 4.906 0.000 88.319 6.744 0.032 0.000 0.000 342.000 0.000 0.000 5.206 0.000 87.998 6.766 0.031 0.000 0.000 345.000 0.000 0.000 5.779 0.000 87.510 6.680 0.031 0.000 0.000 348.000 0.000 0.000 6.694 0.000 86.651 6.624 0.030 0.000 0.000 351.000 0.000 0.000 7.915 0.000 85.638 6.418 0.029 0.000 0.000 354.000 0.000 0.000 9.502 0.000 84.075 6.395 0.028 0.000 0.000 357.000 0.000 0.000 11.314 0.000 82.590 6.071 0.026 0.000 0.000 1 COMPARISON SPECTRA NUMBER 8 RESIDUAL 243.00 * 2 1 S *-7.8340D-05 246.00 * 2 1 S *-3.0400D-05 249.00 * 2 1 S *-1.7485D-04 252.00 * 2 1 S *-4.1645D-04 255.00 * 2 1 S *-5.1131D-04 258.00 * 2 + + + 1 + S + + + + + *-2.5749D-04 261.00 * 2 1 S *-1.7072D-04 264.00 * 2 1 S * 1.0216D-04 267.00 * 2 1 S *-4.7545D-05 270.00 * 2 1 S *-2.8524D-04 273.00 * 2 1 S *-3.5234D-04 276.00 * 2 1 S *-2.6384D-04 279.00 * 2 1 S *-2.0696D-04 282.00 * 2 1 S *-3.0876D-05 285.00 * 2 1 S * 1.6753D-04 288.00 * 2+ 1 + S + + + + + + + * 4.4940D-04 291.00 * 2 1 S * 6.3698D-04 294.00 * 2 1 S * 6.8309D-04 297.00 * 2 1 S * 6.9149D-04 300.00 * 2 1 S * 6.9119D-04 303.00 * 2 1 S * 3.4507D-04 306.00 * 2 1 S * 2.7714D-04 309.00 * 2 1 S *-1.1093D-04 312.00 * 2 1 TE *-4.8862D-04 315.00 * 2 1 S *-7.7066D-04 318.00 * + 2 + + 1 + + S + + + + *-6.5377D-04 321.00 * 2 1 S *-7.9766D-04 324.00 * 2 1 S *-8.3758D-04 327.00 * 2 1 S *-8.4400D-04 330.00 * 2 1 S *-8.0433D-04 333.00 * 2 1 S *-6.8657D-04 336.00 * 2 1 S *-5.4906D-04 339.00 * 2 1 S *-6.6718D-06 342.00 * 2 1 S *-3.4667D-04 345.00 * 2 1 S *-2.2683D-04 348.00 * 2+ 1 + S + + + + + + + *-4.2636D-05 351.00 * 2 1 S *-2.8493D-05 354.00 * 2 1 S *-3.4061D-04 357.00 * 2 1 S *-2.6276D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 8 = 4.9071D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 5 243.000 0.000 0.000 1.372 0.000 66.728 30.753 1.145 0.002 0.000 246.000 0.000 0.000 1.381 0.000 70.226 27.376 1.016 0.001 0.000 249.000 0.000 0.000 1.376 0.000 73.202 24.549 0.872 0.001 0.000 252.000 0.000 0.000 1.356 0.000 75.579 22.315 0.750 0.001 0.000 255.000 0.000 0.000 1.321 0.000 77.280 20.732 0.666 0.001 0.000 258.000 0.000 0.000 1.283 0.000 78.314 19.782 0.620 0.001 0.000 261.000 0.000 0.000 1.252 0.000 78.860 19.279 0.608 0.001 0.000 264.000 0.000 0.000 1.218 0.000 77.979 20.160 0.642 0.001 0.000 267.000 0.000 0.000 1.157 0.000 74.967 23.144 0.731 0.001 0.000 270.000 0.000 0.000 1.084 0.000 70.362 27.685 0.868 0.002 0.000 273.000 0.000 0.000 1.013 0.000 65.977 31.987 1.021 0.002 0.000 276.000 0.000 0.000 0.971 0.000 62.659 35.225 1.142 0.002 0.000 279.000 0.000 0.000 0.965 0.000 61.006 36.805 1.221 0.002 0.000 282.000 0.000 0.000 0.995 0.000 61.050 36.711 1.241 0.003 0.000 285.000 0.000 0.000 1.057 0.000 62.391 35.340 1.209 0.003 0.000 288.000 0.000 0.000 1.138 0.000 64.561 33.140 1.159 0.002 0.000 291.000 0.000 0.000 1.238 0.000 67.406 30.283 1.071 0.002 0.000 294.000 0.000 0.000 1.346 0.000 70.468 27.229 0.956 0.002 0.000 297.000 0.000 0.000 1.416 0.000 72.262 25.433 0.887 0.002 0.000 300.000 0.000 0.000 1.442 0.000 72.320 25.367 0.870 0.002 0.000 303.000 0.000 0.000 1.426 0.000 71.287 26.395 0.891 0.001 0.000 306.000 0.000 0.000 1.366 0.000 69.780 27.911 0.942 0.001 0.000 309.000 0.000 0.000 1.269 0.000 67.857 29.869 1.004 0.001 0.000 312.000 0.000 0.000 1.143 0.000 66.001 31.790 1.064 0.001 0.000 315.000 0.000 0.000 1.012 0.000 64.839 33.037 1.111 0.001 0.000 318.000 0.000 0.000 0.886 0.000 64.107 33.860 1.146 0.001 0.000 321.000 0.000 0.000 0.772 0.000 63.718 34.342 1.167 0.001 0.000 324.000 0.000 0.000 0.675 0.000 63.433 34.706 1.184 0.001 0.000 327.000 0.000 0.000 0.594 0.000 63.240 34.968 1.197 0.001 0.000 330.000 0.000 0.000 0.532 0.000 63.062 35.197 1.208 0.001 0.000 333.000 0.000 0.000 0.491 0.000 62.889 35.401 1.218 0.001 0.000 336.000 0.000 0.000 0.469 0.000 62.798 35.513 1.219 0.001 0.000 339.000 0.000 0.000 0.473 0.000 62.872 35.427 1.227 0.001 0.000 342.000 0.000 0.000 0.503 0.000 62.705 35.574 1.217 0.001 0.000 345.000 0.000 0.000 0.562 0.000 62.835 35.392 1.210 0.001 0.000 348.000 0.000 0.000 0.657 0.000 62.752 35.398 1.192 0.001 0.000 351.000 0.000 0.000 0.791 0.000 63.132 34.911 1.165 0.001 0.000 354.000 0.000 0.000 0.960 0.000 62.710 35.200 1.128 0.001 0.000 357.000 0.000 0.000 1.176 0.000 63.367 34.370 1.086 0.001 0.000 1 COMPARISON SPECTRA NUMBER 9 RESIDUAL 243.00 * 4 2 3 S *-8.9081D-04 246.00 * 4 2 3 S *-6.0027D-04 249.00 * 4 2 3 S * 9.5265D-05 252.00 *4 2 3 S * 7.0804D-04 255.00 *4 2 3 S * 8.9793D-04 258.00 *4 2 + 3 + S + + + + + + + * 6.9058D-04 261.00 *4 2 3 S * 3.3611D-04 264.00 *4 2 3 S *-1.8907D-04 267.00 *4 2 3 S * 1.7858D-05 270.00 *4 2 3 S * 5.7842D-04 273.00 *4 2 3 S * 3.4094D-04 276.00 * 4 2 3 S * 1.9148D-04 279.00 * 4 2 3 S *-1.5321D-04 282.00 * 4 2 3 S *-5.8170D-04 285.00 * 4 2 3 S *-1.2004D-03 288.00 * 4 2 + 3 + S + + + + + + + *-1.7737D-03 291.00 * 4 2 3 TE *-2.1379D-03 294.00 * 4 2 3 S *-2.1460D-03 297.00 * 4 2 3 S *-2.1919D-03 300.00 * 4 2 3 S *-1.7101D-03 303.00 * 4 2 3 S *-5.9308D-04 306.00 * 4 2 3 S *-3.3925D-04 309.00 * 4 2 3 S * 7.7958D-04 312.00 * 4 2 3 S * 1.7959D-03 315.00 * 4 2 3 S * 2.5630D-03 318.00 * 4 +2 + + 3 + S + + + + + * 2.7365D-03 321.00 * 4 2 3 S * 3.0041D-03 324.00 * 4 2 3 S * 3.1433D-03 327.00 * 4 2 3 ET * 3.2839D-03 330.00 * 4 2 3 S * 3.2314D-03 333.00 * 4 2 3 S * 2.7839D-03 336.00 * 4 2 3 S * 2.5329D-03 339.00 * 4 2 3 S * 1.4334D-03 342.00 *4 2 3 S * 1.6381D-03 345.00 *4 2 3 ET * 1.5668D-03 348.00 *4 2 + 3 + S + + + + + + + * 8.7785D-04 351.00 * 2 3 S * 7.5938D-04 354.00 * 2 3 S * 1.3341D-03 357.00 * 2 3 S * 6.7975D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 9 = 1.7895D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 5 243.000 0.000 0.000 0.000 0.000 0.585 22.376 69.145 7.734 0.159 246.000 0.000 0.000 0.000 0.000 0.697 22.564 69.496 7.107 0.136 249.000 0.000 0.000 0.000 0.000 0.841 23.412 69.012 6.616 0.118 252.000 0.000 0.000 0.000 0.000 0.998 24.452 68.162 6.281 0.107 255.000 0.000 0.000 0.000 0.000 1.134 25.246 67.334 6.181 0.104 258.000 0.000 0.000 0.000 0.000 1.222 25.609 66.651 6.405 0.114 261.000 0.000 0.000 0.000 0.000 1.248 25.323 66.249 7.042 0.137 264.000 0.000 0.000 0.000 0.000 1.161 24.902 65.819 7.947 0.171 267.000 0.000 0.000 0.000 0.000 0.970 24.843 65.091 8.894 0.202 270.000 0.000 0.000 0.000 0.000 0.760 24.819 64.581 9.615 0.225 273.000 0.000 0.000 0.000 0.000 0.606 24.393 64.621 10.138 0.242 276.000 0.000 0.000 0.000 0.000 0.515 24.021 64.650 10.559 0.255 279.000 0.000 0.000 0.000 0.000 0.471 23.565 64.888 10.812 0.265 282.000 0.000 0.000 0.000 0.000 0.465 23.185 65.056 11.020 0.274 285.000 0.000 0.000 0.000 0.000 0.488 22.933 65.111 11.186 0.282 288.000 0.000 0.000 0.000 0.000 0.529 22.534 65.396 11.255 0.286 291.000 0.000 0.000 0.000 0.000 0.599 22.338 65.533 11.243 0.288 294.000 0.000 0.000 0.000 0.000 0.701 22.468 65.439 11.107 0.285 297.000 0.000 0.000 0.000 0.000 0.778 22.711 65.702 10.545 0.264 300.000 0.000 0.000 0.000 0.000 0.798 23.240 66.134 9.599 0.228 303.000 0.000 0.000 0.000 0.000 0.775 23.814 66.723 8.503 0.185 306.000 0.000 0.000 0.000 0.000 0.727 24.116 67.529 7.483 0.145 309.000 0.000 0.000 0.000 0.000 0.669 24.430 68.137 6.653 0.111 312.000 0.000 0.000 0.000 0.000 0.618 24.698 68.608 5.991 0.084 315.000 0.000 0.000 0.000 0.000 0.585 24.752 69.077 5.519 0.065 318.000 0.000 0.000 0.000 0.000 0.564 24.740 69.472 5.172 0.052 321.000 0.000 0.000 0.000 0.000 0.553 24.723 69.725 4.956 0.043 324.000 0.000 0.000 0.000 0.000 0.544 24.692 69.926 4.802 0.037 327.000 0.000 0.000 0.000 0.000 0.538 24.667 70.053 4.709 0.033 330.000 0.000 0.000 0.000 0.000 0.532 24.634 70.148 4.655 0.031 333.000 0.000 0.000 0.000 0.000 0.527 24.600 70.214 4.630 0.030 336.000 0.000 0.000 0.000 0.000 0.525 24.632 70.172 4.642 0.030 339.000 0.000 0.000 0.000 0.000 0.523 24.473 70.314 4.659 0.031 342.000 0.000 0.000 0.000 0.000 0.524 24.678 70.048 4.717 0.033 345.000 0.000 0.000 0.000 0.000 0.528 24.678 69.990 4.769 0.035 348.000 0.000 0.000 0.000 0.000 0.532 24.925 69.637 4.866 0.039 351.000 0.000 0.000 0.000 0.000 0.546 25.043 69.324 5.043 0.044 354.000 0.000 0.000 0.000 0.000 0.553 25.747 68.499 5.150 0.051 357.000 0.000 0.000 0.000 0.000 0.576 25.943 68.015 5.406 0.059 1 COMPARISON SPECTRA NUMBER 10 RESIDUAL 243.00 * 2 4 3 S * 1.5848D-03 246.00 * 24 3 S * 6.2143D-04 249.00 * * 3 S *-6.9024D-04 252.00 * * 3 S *-1.0628D-03 255.00 * * 3 S *-1.0283D-03 258.00 * * + 3 +S + + + + + + + *-1.3996D-03 261.00 * * 3 S *-1.1906D-03 264.00 * * 3 S *-5.2999D-04 267.00 * * 3 TE *-1.9391D-04 270.00 * 24 3 S *-1.2451D-04 273.00 * 24 3 S * 5.3803D-04 276.00 * 2 4 3 S * 7.7441D-04 279.00 * 2 4 3 S * 1.4897D-03 282.00 * 2 4 3 S * 1.7645D-03 285.00 * 2 4 3 S * 2.5141D-03 288.00 * 2 4 + 3 + S + + + + + + + * 2.6790D-03 291.00 * 2 4 3 S * 2.9113D-03 294.00 * 2 4 3 S * 2.5317D-03 297.00 * 2 4 3 S * 2.3226D-03 300.00 * 2 4 3 S * 1.5471D-03 303.00 * 24 3 S * 4.0127D-04 306.00 * 24 3 S * 7.3842D-05 309.00 * * 3 S *-9.7783D-04 312.00 * * 3 S *-1.7380D-03 315.00 * 42 3 S *-2.5113D-03 318.00 * * + + + 3 + TE + + + + + *-3.6674D-03 321.00 * 42 3 S *-3.6091D-03 324.00 * 42 3 S *-4.0112D-03 327.00 * 42 3 S *-4.4829D-03 330.00 * 42 3 S *-4.4747D-03 333.00 * 4 2 3 S *-4.2054D-03 336.00 * 4 2 3 TE *-3.9922D-03 339.00 * 42 3 S *-3.5947D-03 342.00 * 42 3 S *-2.7463D-03 345.00 * * 3 S *-2.9416D-03 348.00 * 42 + 3 + S + + + + + + + *-2.1582D-03 351.00 * * 3 S *-1.8964D-03 354.00 ** 3 S *-1.8577D-03 357.00 ** 3 S *-1.5264D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 10 = 2.5528D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 5 243.000 0.000 0.000 0.000 0.000 0.151 11.585 71.591 16.015 0.658 246.000 0.000 0.000 0.000 0.000 0.182 11.788 72.611 14.850 0.568 249.000 0.000 0.000 0.000 0.000 0.222 12.371 72.926 13.982 0.499 252.000 0.000 0.000 0.000 0.000 0.267 13.059 72.801 13.417 0.457 255.000 0.000 0.000 0.000 0.000 0.305 13.571 72.386 13.289 0.449 258.000 0.000 0.000 0.000 0.000 0.328 13.766 71.649 13.769 0.488 261.000 0.000 0.000 0.000 0.000 0.333 13.491 70.586 15.005 0.585 264.000 0.000 0.000 0.000 0.000 0.305 13.089 69.184 16.705 0.717 267.000 0.000 0.000 0.000 0.000 0.252 12.893 67.556 18.461 0.838 270.000 0.000 0.000 0.000 0.000 0.195 12.753 66.366 19.761 0.924 273.000 0.000 0.000 0.000 0.000 0.154 12.419 65.797 20.643 0.986 276.000 0.000 0.000 0.000 0.000 0.130 12.141 65.351 21.346 1.032 279.000 0.000 0.000 0.000 0.000 0.118 11.846 65.232 21.737 1.067 282.000 0.000 0.000 0.000 0.000 0.116 11.605 65.121 22.061 1.097 285.000 0.000 0.000 0.000 0.000 0.122 11.445 64.982 22.327 1.125 288.000 0.000 0.000 0.000 0.000 0.132 11.217 65.104 22.407 1.139 291.000 0.000 0.000 0.000 0.000 0.149 11.115 65.215 22.375 1.146 294.000 0.000 0.000 0.000 0.000 0.175 11.212 65.308 22.169 1.136 297.000 0.000 0.000 0.000 0.000 0.196 11.425 66.100 21.217 1.063 300.000 0.000 0.000 0.000 0.000 0.204 11.851 67.440 19.576 0.930 303.000 0.000 0.000 0.000 0.000 0.201 12.331 69.093 17.609 0.766 306.000 0.000 0.000 0.000 0.000 0.191 12.652 70.849 15.700 0.608 309.000 0.000 0.000 0.000 0.000 0.177 12.959 72.279 14.113 0.472 312.000 0.000 0.000 0.000 0.000 0.165 13.218 73.432 12.823 0.362 315.000 0.000 0.000 0.000 0.000 0.158 13.323 74.356 11.882 0.282 318.000 0.000 0.000 0.000 0.000 0.153 13.369 75.077 11.177 0.224 321.000 0.000 0.000 0.000 0.000 0.150 13.393 75.535 10.737 0.186 324.000 0.000 0.000 0.000 0.000 0.148 13.397 75.876 10.420 0.160 327.000 0.000 0.000 0.000 0.000 0.146 13.396 76.085 10.228 0.144 330.000 0.000 0.000 0.000 0.000 0.144 13.384 76.221 10.116 0.135 333.000 0.000 0.000 0.000 0.000 0.143 13.367 76.299 10.061 0.130 336.000 0.000 0.000 0.000 0.000 0.143 13.384 76.255 10.088 0.130 339.000 0.000 0.000 0.000 0.000 0.142 13.284 76.326 10.114 0.134 342.000 0.000 0.000 0.000 0.000 0.142 13.401 76.071 10.244 0.142 345.000 0.000 0.000 0.000 0.000 0.143 13.392 75.959 10.351 0.154 348.000 0.000 0.000 0.000 0.000 0.145 13.529 75.592 10.564 0.171 351.000 0.000 0.000 0.000 0.000 0.148 13.575 75.152 10.932 0.193 354.000 0.000 0.000 0.000 0.000 0.150 13.992 74.443 11.193 0.222 357.000 0.000 0.000 0.000 0.000 0.156 14.073 73.784 11.729 0.258 1 COMPARISON SPECTRA NUMBER 11 RESIDUAL 243.00 *52 4 3 S * 2.0476D-04 246.00 * 2 4 3 S * 4.4700D-04 249.00 *2 4 3 S * 1.2330D-03 252.00 *2 4 3 S * 8.4332D-04 255.00 *2 4 3 S * 4.7467D-04 258.00 *2 4 + 3 + + + + + + + + * 9.5921D-04 261.00 *2 4 3 S * 8.8385D-04 264.00 * 4 3 S * 4.9299D-04 267.00 * 4 3 S * 1.7502D-04 270.00 * 4 3 S *-2.9021D-04 273.00 *2 4 3 S *-6.0518D-04 276.00 *2 4 3 S *-5.9078D-04 279.00 *2 4 3 S *-6.6234D-04 282.00 *2 4 3 TE *-3.9619D-04 285.00 ** 4 3 S *-2.9373D-04 288.00 ** + 3 + S+ + + + + + + * 7.5623D-06 291.00 ** 4 3 S * 2.8668D-04 294.00 ** 4 3 ET * 5.5162D-04 297.00 *2 4 3 S * 6.1792D-04 300.00 *2 4 3 S * 5.3269D-04 303.00 *2 4 3 S * 3.5922D-04 306.00 *2 4 3 S * 2.4427D-04 309.00 *2 4 3 S *-1.7030D-04 312.00 * 2 4 3 S *-8.1380D-04 315.00 * 2 4 3 S *-9.1001D-04 318.00 * 2 4 + + 3+ +S + + + + + *-3.8796D-04 321.00 * 2 4 3 S *-7.6299D-04 324.00 * 2 4 3 S *-6.6531D-04 327.00 * 2 4 3 S *-3.2870D-04 330.00 * 2 4 3 S *-4.2460D-04 333.00 * 2 4 3 S *-3.9876D-04 336.00 * 2 4 3 S *-2.9190D-04 339.00 * 2 4 3 S * 8.1097D-05 342.00 * 2 4 3 S * 2.8594D-04 345.00 *2 4 3 S *-1.5877D-04 348.00 *2 4 + 3 + S + + + + + + + * 1.2128D-04 351.00 *2 4 3 S * 2.7225D-04 354.00 * 4 3 S *-3.3868D-04 357.00 * 4 3 S * 2.4814D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 11 = 5.6726D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 5 243.000 0.000 0.000 0.000 0.000 0.035 5.230 64.039 28.386 2.311 246.000 0.000 0.000 0.000 0.000 0.042 5.395 65.853 26.686 2.024 249.000 0.000 0.000 0.000 0.000 0.052 5.734 66.973 25.444 1.798 252.000 0.000 0.000 0.000 0.000 0.063 6.111 67.510 24.653 1.663 255.000 0.000 0.000 0.000 0.000 0.072 6.376 67.393 24.516 1.642 258.000 0.000 0.000 0.000 0.000 0.078 6.440 66.416 25.290 1.777 261.000 0.000 0.000 0.000 0.000 0.077 6.217 64.457 27.151 2.097 264.000 0.000 0.000 0.000 0.000 0.070 5.909 61.891 29.612 2.518 267.000 0.000 0.000 0.000 0.000 0.056 5.708 59.261 32.090 2.885 270.000 0.000 0.000 0.000 0.000 0.043 5.566 57.392 33.862 3.137 273.000 0.000 0.000 0.000 0.000 0.034 5.362 56.294 34.998 3.312 276.000 0.000 0.000 0.000 0.000 0.028 5.199 55.447 35.887 3.439 279.000 0.000 0.000 0.000 0.000 0.025 5.045 55.047 36.347 3.536 282.000 0.000 0.000 0.000 0.000 0.025 4.920 54.710 36.727 3.618 285.000 0.000 0.000 0.000 0.000 0.026 4.835 54.403 37.038 3.698 288.000 0.000 0.000 0.000 0.000 0.028 4.730 54.402 37.102 3.738 291.000 0.000 0.000 0.000 0.000 0.032 4.686 54.483 37.040 3.759 294.000 0.000 0.000 0.000 0.000 0.037 4.739 54.698 36.791 3.735 297.000 0.000 0.000 0.000 0.000 0.042 4.881 55.954 35.589 3.534 300.000 0.000 0.000 0.000 0.000 0.045 5.159 58.181 33.465 3.149 303.000 0.000 0.000 0.000 0.000 0.045 5.494 60.999 30.805 2.657 306.000 0.000 0.000 0.000 0.000 0.044 5.763 63.954 28.083 2.157 309.000 0.000 0.000 0.000 0.000 0.042 6.017 66.504 25.731 1.706 312.000 0.000 0.000 0.000 0.000 0.039 6.236 68.645 23.753 1.328 315.000 0.000 0.000 0.000 0.000 0.038 6.357 70.300 22.260 1.046 318.000 0.000 0.000 0.000 0.000 0.037 6.432 71.576 21.115 0.840 321.000 0.000 0.000 0.000 0.000 0.037 6.478 72.396 20.391 0.698 324.000 0.000 0.000 0.000 0.000 0.036 6.504 72.993 19.862 0.605 327.000 0.000 0.000 0.000 0.000 0.036 6.518 73.360 19.542 0.544 330.000 0.000 0.000 0.000 0.000 0.036 6.521 73.583 19.351 0.510 333.000 0.000 0.000 0.000 0.000 0.035 6.516 73.699 19.257 0.493 336.000 0.000 0.000 0.000 0.000 0.035 6.523 73.643 19.304 0.495 339.000 0.000 0.000 0.000 0.000 0.035 6.469 73.649 19.339 0.508 342.000 0.000 0.000 0.000 0.000 0.035 6.520 73.338 19.569 0.537 345.000 0.000 0.000 0.000 0.000 0.035 6.507 73.129 19.747 0.582 348.000 0.000 0.000 0.000 0.000 0.035 6.561 72.643 20.117 0.643 351.000 0.000 0.000 0.000 0.000 0.036 6.558 71.943 20.738 0.725 354.000 0.000 0.000 0.000 0.000 0.037 6.751 71.173 21.205 0.834 357.000 0.000 0.000 0.000 0.000 0.038 6.752 70.151 22.096 0.963 1 COMPARISON SPECTRA NUMBER 12 RESIDUAL 243.00 * 5 4 3 S *-1.6023D-04 246.00 * 5 4 3 S * 7.0449D-04 249.00 *5 4 3 S * 9.4423D-04 252.00 *5 4 3 S * 7.9436D-04 255.00 *5 4 3 S * 6.5058D-04 258.00 * 4 + S+ + + + + + + + * 4.6778D-04 261.00 * 4 3 S * 3.2044D-04 264.00 *5 43 S * 1.4690D-04 267.00 *5 * S *-6.8964D-04 270.00 *5 34 S *-1.0870D-03 273.00 *5 34 S *-1.5589D-03 276.00 * 5 3 4 S *-2.1110D-03 279.00 * 5 3 4 S *-2.5385D-03 282.00 * 5 3 4 TE *-2.7421D-03 285.00 * 5 3 4 S *-3.0771D-03 288.00 * 5 + 3 4 + +S + + + + + + *-2.8638D-03 291.00 * 5 3 4 S *-2.7179D-03 294.00 * 5 3 4 S *-2.5891D-03 297.00 * 5 3 4 S *-2.1100D-03 300.00 * 5 * S *-1.4378D-03 303.00 *5 43 S *-7.8850D-04 306.00 *5 4 3 S * 6.4573D-06 309.00 *5 4 3 S * 6.7095D-04 312.00 *5 4 3 S * 1.2583D-03 315.00 ** 4 3 S * 1.8730D-03 318.00 *2 + 4 + 3 + S + + + + + + * 2.9418D-03 321.00 *2 4 3 S * 3.5272D-03 324.00 *2 4 3 ET * 3.8519D-03 327.00 *2 4 3 S * 4.1853D-03 330.00 *2 4 3 S * 4.4007D-03 333.00 *2 4 3 S * 4.2436D-03 336.00 *2 4 3 S * 4.4186D-03 339.00 *2 4 3 ET * 4.4023D-03 342.00 * 4 3 S * 2.3266D-03 345.00 * 4 3 S * 2.9872D-03 348.00 * 4 + 3 S+ + + + + + + + * 2.0388D-03 351.00 * 4 3 S * 1.8320D-03 354.00 * 4 3 S * 1.2440D-03 357.00 * 4 3 ET * 9.6270D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 12 = 2.5657D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 5 243.000 0.000 0.000 0.000 0.000 0.008 2.222 50.316 41.244 6.209 246.000 0.000 0.000 0.000 0.000 0.010 2.333 52.660 39.463 5.534 249.000 0.000 0.000 0.000 0.000 0.012 2.515 54.322 38.165 4.986 252.000 0.000 0.000 0.000 0.000 0.015 2.706 55.286 37.335 4.657 255.000 0.000 0.000 0.000 0.000 0.017 2.831 55.324 37.218 4.611 258.000 0.000 0.000 0.000 0.000 0.018 2.836 54.100 38.095 4.950 261.000 0.000 0.000 0.000 0.000 0.018 2.685 51.474 40.097 5.726 264.000 0.000 0.000 0.000 0.000 0.016 2.487 48.172 42.622 6.703 267.000 0.000 0.000 0.000 0.000 0.012 2.346 45.040 45.102 7.499 270.000 0.000 0.000 0.000 0.000 0.009 2.250 42.906 46.814 8.020 273.000 0.000 0.000 0.000 0.000 0.007 2.144 41.622 47.852 8.375 276.000 0.000 0.000 0.000 0.000 0.006 2.061 40.652 48.657 8.624 279.000 0.000 0.000 0.000 0.000 0.005 1.990 40.154 49.030 8.820 282.000 0.000 0.000 0.000 0.000 0.005 1.933 39.741 49.335 8.987 285.000 0.000 0.000 0.000 0.000 0.005 1.892 39.375 49.574 9.152 288.000 0.000 0.000 0.000 0.000 0.006 1.849 39.319 49.589 9.238 291.000 0.000 0.000 0.000 0.000 0.007 1.831 39.372 49.499 9.291 294.000 0.000 0.000 0.000 0.000 0.008 1.856 39.613 49.274 9.249 297.000 0.000 0.000 0.000 0.000 0.009 1.933 40.991 48.213 8.854 300.000 0.000 0.000 0.000 0.000 0.010 2.088 43.536 46.309 8.058 303.000 0.000 0.000 0.000 0.000 0.010 2.285 46.910 43.809 6.987 306.000 0.000 0.000 0.000 0.000 0.010 2.466 50.600 41.089 5.835 309.000 0.000 0.000 0.000 0.000 0.010 2.641 53.985 38.626 4.737 312.000 0.000 0.000 0.000 0.000 0.010 2.799 56.970 36.454 3.768 315.000 0.000 0.000 0.000 0.000 0.009 2.901 59.331 34.741 3.018 318.000 0.000 0.000 0.000 0.000 0.009 2.973 61.184 33.379 2.455 321.000 0.000 0.000 0.000 0.000 0.009 3.020 62.407 32.505 2.059 324.000 0.000 0.000 0.000 0.000 0.009 3.050 63.296 31.852 1.793 327.000 0.000 0.000 0.000 0.000 0.009 3.068 63.850 31.453 1.620 330.000 0.000 0.000 0.000 0.000 0.009 3.076 64.182 31.213 1.521 333.000 0.000 0.000 0.000 0.000 0.009 3.076 64.349 31.094 1.471 336.000 0.000 0.000 0.000 0.000 0.009 3.079 64.277 31.159 1.476 339.000 0.000 0.000 0.000 0.000 0.009 3.051 64.234 31.191 1.515 342.000 0.000 0.000 0.000 0.000 0.009 3.068 63.828 31.496 1.599 345.000 0.000 0.000 0.000 0.000 0.009 3.055 63.498 31.708 1.730 348.000 0.000 0.000 0.000 0.000 0.009 3.069 62.838 32.181 1.903 351.000 0.000 0.000 0.000 0.000 0.009 3.049 61.845 32.966 2.130 354.000 0.000 0.000 0.000 0.000 0.009 3.123 60.883 33.545 2.439 357.000 0.000 0.000 0.000 0.000 0.009 3.095 59.465 34.637 2.793 1 COMPARISON SPECTRA NUMBER 13 RESIDUAL 243.00 * 5 34 S *-1.1265D-04 246.00 * 5 43 S *-4.8434D-05 249.00 * 5 4 3 S *-1.4166D-04 252.00 *5 4 3 TE *-3.4689D-04 255.00 *5 43 S *-3.9389D-04 258.00 *5 43+ S+ + + + + + + + *-5.6953D-05 261.00 *5 * S * 2.8950D-04 264.00 *5 34 S * 5.5751D-04 267.00 *5 3 4 S * 4.7191D-04 270.00 * 5 3 4 S * 5.6138D-04 273.00 * 5 3 4 S * 4.3841D-04 276.00 * 5 3 4 S * 5.7059D-04 279.00 * 5 3 4 S * 4.2869D-04 282.00 * 5 3 4 S * 6.8101D-04 285.00 * 5 3 4 S * 5.6342D-04 288.00 * 5 + 4 + + S + + + + + + * 7.5053D-04 291.00 * 5 3 4 S * 4.6080D-04 294.00 * 5 3 4 S * 6.1300D-04 297.00 * 5 3 4 S * 8.2596D-04 300.00 * 5 3 4 S * 8.3320D-04 303.00 * 5 3 4 S * 4.4423D-04 306.00 * 5 * S * 2.7257D-04 309.00 * 5 43 S * 9.5232D-05 312.00 *5 4 3 S *-3.6739D-05 315.00 *5 4 3 S *-4.2880D-04 318.00 *5 + 4 + + S + + + + + + *-2.9052D-04 321.00 *5 4 3 S *-8.6406D-04 324.00 *5 4 3 TE *-7.6529D-04 327.00 * 4 3 S *-9.2727D-04 330.00 * 4 3 S *-1.0641D-03 333.00 * 4 3 S *-3.9924D-04 336.00 * 4 3 S *-1.1067D-03 339.00 * 4 3 S *-1.9962D-04 342.00 * 4 3 S *-4.0336D-04 345.00 * 4 3 S *-3.3098D-04 348.00 * 4 + S + + + + + + + + * 2.4223D-04 351.00 * 4 3 S *-7.7188D-05 354.00 * 4 3 S *-1.7047D-04 357.00 * 43 S * 4.3471D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 13 = 5.7165D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 5 243.000 0.000 0.000 0.000 0.000 0.004 1.539 44.070 45.688 8.699 246.000 0.000 0.000 0.000 0.000 0.005 1.629 46.489 44.062 7.815 249.000 0.000 0.000 0.000 0.000 0.007 1.766 48.260 42.881 7.086 252.000 0.000 0.000 0.000 0.000 0.008 1.909 49.317 42.121 6.645 255.000 0.000 0.000 0.000 0.000 0.010 1.998 49.388 42.021 6.584 258.000 0.000 0.000 0.000 0.000 0.010 1.994 48.109 42.845 7.041 261.000 0.000 0.000 0.000 0.000 0.010 1.871 45.360 44.688 8.071 264.000 0.000 0.000 0.000 0.000 0.009 1.713 41.970 46.966 9.342 267.000 0.000 0.000 0.000 0.000 0.007 1.600 38.848 49.200 10.346 270.000 0.000 0.000 0.000 0.000 0.005 1.524 36.757 50.723 10.991 273.000 0.000 0.000 0.000 0.000 0.004 1.446 35.502 51.621 11.426 276.000 0.000 0.000 0.000 0.000 0.003 1.386 34.563 52.320 11.728 279.000 0.000 0.000 0.000 0.000 0.003 1.335 34.073 52.618 11.971 282.000 0.000 0.000 0.000 0.000 0.003 1.295 33.667 52.858 12.177 285.000 0.000 0.000 0.000 0.000 0.003 1.266 33.309 53.038 12.384 288.000 0.000 0.000 0.000 0.000 0.003 1.236 33.243 53.025 12.493 291.000 0.000 0.000 0.000 0.000 0.004 1.224 33.285 52.924 12.563 294.000 0.000 0.000 0.000 0.000 0.004 1.242 33.514 52.723 12.517 297.000 0.000 0.000 0.000 0.000 0.005 1.299 34.837 51.823 12.036 300.000 0.000 0.000 0.000 0.000 0.005 1.415 37.322 50.208 11.049 303.000 0.000 0.000 0.000 0.000 0.006 1.567 40.683 48.052 9.692 306.000 0.000 0.000 0.000 0.000 0.006 1.712 44.442 45.642 8.198 309.000 0.000 0.000 0.000 0.000 0.005 1.856 47.983 43.421 6.735 312.000 0.000 0.000 0.000 0.000 0.005 1.988 51.177 41.417 5.414 315.000 0.000 0.000 0.000 0.000 0.005 2.078 53.744 39.800 4.373 318.000 0.000 0.000 0.000 0.000 0.005 2.143 55.782 38.488 3.581 321.000 0.000 0.000 0.000 0.000 0.005 2.186 57.147 37.646 3.015 324.000 0.000 0.000 0.000 0.000 0.005 2.215 58.142 37.003 2.635 327.000 0.000 0.000 0.000 0.000 0.005 2.233 58.765 36.612 2.385 330.000 0.000 0.000 0.000 0.000 0.005 2.241 59.139 36.374 2.242 333.000 0.000 0.000 0.000 0.000 0.005 2.243 59.326 36.256 2.170 336.000 0.000 0.000 0.000 0.000 0.005 2.244 59.249 36.325 2.177 339.000 0.000 0.000 0.000 0.000 0.005 2.223 59.189 36.350 2.233 342.000 0.000 0.000 0.000 0.000 0.005 2.233 58.745 36.662 2.354 345.000 0.000 0.000 0.000 0.000 0.005 2.221 58.369 36.863 2.543 348.000 0.000 0.000 0.000 0.000 0.005 2.226 57.642 37.334 2.793 351.000 0.000 0.000 0.000 0.000 0.005 2.204 56.550 38.124 3.116 354.000 0.000 0.000 0.000 0.000 0.005 2.251 55.507 38.679 3.557 357.000 0.000 0.000 0.000 0.000 0.005 2.221 53.965 39.755 4.054 1 COMPARISON SPECTRA NUMBER 14 RESIDUAL 243.00 * 5 3 4 S *-9.9371D-04 246.00 * 5 3 4 S *-1.2843D-03 249.00 * 5 3 4 S *-1.9323D-03 252.00 * 5 3 4 S *-1.0917D-03 255.00 * 5 3 4 S *-6.4654D-04 258.00 * 5 3 4+ S + + + + + + + + *-4.7418D-04 261.00 * 5 3 4 S *-3.9482D-04 264.00 * 5 3 4 S * 1.9283D-05 267.00 * 53 4 S * 6.2095D-04 270.00 * 53 4 S * 1.6919D-04 273.00 * 53 4 S * 6.8751D-04 276.00 * 5 3 4 S * 1.0803D-03 279.00 * 53 4 S * 1.2348D-03 282.00 * 53 4 S * 1.1936D-03 285.00 * 53 4 S * 1.0929D-03 288.00 * * + 4+ + S + + + + + + * 1.0492D-03 291.00 * * 4 S * 9.7851D-04 294.00 * 53 4 S * 1.0987D-03 297.00 * 53 4 S * 7.1472D-04 300.00 * 5 3 4 S * 4.3467D-04 303.00 * 5 3 4 S * 3.8417D-04 306.00 * 5 3 4 TE *-2.4491D-04 309.00 * 5 3 4 S *-4.0010D-04 312.00 * 5 3 4 S *-5.4208D-04 315.00 * 5 3 4 S *-6.3455D-04 318.00 * 5 + 34 + + S + + + + + + *-1.2877D-03 321.00 * 5 * S *-1.4655D-03 324.00 *5 * S *-1.6597D-03 327.00 *5 43 S *-1.9765D-03 330.00 *5 43 S *-1.4541D-03 333.00 *5 43 S *-1.8116D-03 336.00 *5 43 S *-1.1740D-03 339.00 *5 * S *-1.3315D-03 342.00 *5 * TE *-1.3819D-03 345.00 *5 * S *-2.2982D-04 348.00 * * + S + + + + + + + + *-7.0140D-04 351.00 * * S *-3.4169D-04 354.00 * * S * 4.2024D-04 357.00 * * S * 1.9586D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 14 = 1.1033D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 5 243.000 0.000 0.000 0.000 0.000 0.001 0.724 32.179 51.788 15.308 246.000 0.000 0.000 0.000 0.000 0.002 0.778 34.494 50.752 13.974 249.000 0.000 0.000 0.000 0.000 0.002 0.855 36.273 50.035 12.835 252.000 0.000 0.000 0.000 0.000 0.003 0.932 37.375 49.554 12.137 255.000 0.000 0.000 0.000 0.000 0.003 0.977 37.479 49.502 12.040 258.000 0.000 0.000 0.000 0.000 0.003 0.967 36.205 50.055 12.770 261.000 0.000 0.000 0.000 0.000 0.003 0.890 33.503 51.238 14.366 264.000 0.000 0.000 0.000 0.000 0.003 0.797 30.304 52.643 16.254 267.000 0.000 0.000 0.000 0.000 0.002 0.730 27.514 54.095 17.659 270.000 0.000 0.000 0.000 0.000 0.001 0.687 25.710 55.076 18.526 273.000 0.000 0.000 0.000 0.000 0.001 0.646 24.636 55.608 19.108 276.000 0.000 0.000 0.000 0.000 0.001 0.616 23.846 56.037 19.500 279.000 0.000 0.000 0.000 0.000 0.001 0.591 23.423 56.152 19.833 282.000 0.000 0.000 0.000 0.000 0.001 0.572 23.074 56.240 20.113 285.000 0.000 0.000 0.000 0.000 0.001 0.557 22.766 56.276 20.399 288.000 0.000 0.000 0.000 0.000 0.001 0.544 22.697 56.202 20.557 291.000 0.000 0.000 0.000 0.000 0.001 0.538 22.718 56.077 20.665 294.000 0.000 0.000 0.000 0.000 0.001 0.547 22.903 55.934 20.615 297.000 0.000 0.000 0.000 0.000 0.001 0.577 24.004 55.432 19.986 300.000 0.000 0.000 0.000 0.000 0.002 0.638 26.135 54.579 18.646 303.000 0.000 0.000 0.000 0.000 0.002 0.723 29.133 53.417 16.726 306.000 0.000 0.000 0.000 0.000 0.002 0.810 32.640 52.038 14.510 309.000 0.000 0.000 0.000 0.000 0.002 0.900 36.127 50.751 12.220 312.000 0.000 0.000 0.000 0.000 0.002 0.986 39.427 49.533 10.051 315.000 0.000 0.000 0.000 0.000 0.002 1.051 42.182 48.494 8.271 318.000 0.000 0.000 0.000 0.000 0.002 1.100 44.433 47.592 6.873 321.000 0.000 0.000 0.000 0.000 0.002 1.133 45.988 47.029 5.848 324.000 0.000 0.000 0.000 0.000 0.002 1.157 47.130 46.565 5.147 327.000 0.000 0.000 0.000 0.000 0.002 1.171 47.859 46.287 4.681 330.000 0.000 0.000 0.000 0.000 0.002 1.179 48.295 46.113 4.411 333.000 0.000 0.000 0.000 0.000 0.002 1.181 48.514 46.026 4.276 336.000 0.000 0.000 0.000 0.000 0.002 1.182 48.433 46.096 4.288 339.000 0.000 0.000 0.000 0.000 0.002 1.169 48.343 46.089 4.396 342.000 0.000 0.000 0.000 0.000 0.002 1.172 47.849 46.357 4.621 345.000 0.000 0.000 0.000 0.000 0.002 1.161 47.394 46.466 4.976 348.000 0.000 0.000 0.000 0.000 0.002 1.159 46.574 46.829 5.437 351.000 0.000 0.000 0.000 0.000 0.002 1.139 45.362 47.474 6.024 354.000 0.000 0.000 0.000 0.000 0.002 1.155 44.201 47.815 6.827 357.000 0.000 0.000 0.000 0.000 0.002 1.127 42.531 48.639 7.700 1 COMPARISON SPECTRA NUMBER 15 RESIDUAL 243.00 * 35 4 S *-1.0460D-03 246.00 * * 4 S *-8.3792D-04 249.00 * 53 4 S *-5.1842D-04 252.00 * 5 3 4 S *-4.5285D-04 255.00 * 53 4 S *-2.9052D-04 258.00 * 53 4+ S + + + + + + + + *-2.9590D-04 261.00 * * 4 S *-1.1414D-04 264.00 * 35 4 S *-2.0581D-04 267.00 * 35 4 S *-5.3149D-05 270.00 * 3 5 4 ET * 3.4495D-04 273.00 * 3 5 4 S * 3.5890D-04 276.00 * 3 5 4 S * 6.4938D-04 279.00 * 3 5 4 S * 4.1413D-04 282.00 * 3 5 4 S *-1.4020D-04 285.00 * 3 5 4 S * 9.9201D-05 288.00 * 3 +5 + + S + + + + + + *-1.2314D-04 291.00 * 3 5 4 S *-2.1863D-04 294.00 * 3 5 4 S *-4.0835D-04 297.00 * 3 5 4 S *-4.9475D-04 300.00 * 3 5 4 S *-1.6497D-04 303.00 * 3 5 4 S * 1.3068D-04 306.00 * * 4 S * 4.3748D-04 309.00 * 5 3 4 S * 8.5104D-04 312.00 * 5 3 4 S * 1.2823D-03 315.00 * 5 3 4 S * 1.4255D-03 318.00 * 5 3+ 4 + + + + + + + + * 1.7539D-03 321.00 * 5 3 4 ET * 1.8342D-03 324.00 * 5 3 4 S * 2.0924D-03 327.00 * 5 3 4 S * 2.2468D-03 330.00 * 5 3 4 S * 1.7617D-03 333.00 * 5 3 4 S * 1.8544D-03 336.00 * 5 3 4 S * 1.6008D-03 339.00 *5 3 4 S * 1.1457D-03 342.00 *5 3 4 S * 1.9380D-03 345.00 *5 3 4 S * 7.7262D-04 348.00 *5 3 4 + S + + + + + + + + * 1.0509D-03 351.00 *5 3 4 S * 3.0308D-04 354.00 *5 3 4 S * 7.2967D-04 357.00 * 3 4 S * 1.9862D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 15 = 1.0966D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 5 243.000 0.000 0.000 0.000 0.000 0.000 0.320 21.768 53.638 24.275 246.000 0.000 0.000 0.000 0.000 0.000 0.349 23.712 53.418 22.520 249.000 0.000 0.000 0.000 0.000 0.001 0.389 25.273 53.375 20.963 252.000 0.000 0.000 0.000 0.000 0.001 0.428 26.263 53.315 19.993 255.000 0.000 0.000 0.000 0.000 0.001 0.449 26.369 53.324 19.857 258.000 0.000 0.000 0.000 0.000 0.001 0.440 25.245 53.439 20.874 261.000 0.000 0.000 0.000 0.000 0.001 0.398 22.914 53.655 23.033 264.000 0.000 0.000 0.000 0.000 0.001 0.348 20.266 53.903 25.483 267.000 0.000 0.000 0.000 0.000 0.001 0.313 18.076 54.414 27.196 270.000 0.000 0.000 0.000 0.000 0.000 0.291 16.704 54.788 28.217 273.000 0.000 0.000 0.000 0.000 0.000 0.272 15.895 54.932 28.901 276.000 0.000 0.000 0.000 0.000 0.000 0.258 15.310 55.084 29.348 279.000 0.000 0.000 0.000 0.000 0.000 0.247 14.988 55.014 29.750 282.000 0.000 0.000 0.000 0.000 0.000 0.238 14.725 54.949 30.088 285.000 0.000 0.000 0.000 0.000 0.000 0.232 14.490 54.842 30.436 288.000 0.000 0.000 0.000 0.000 0.000 0.226 14.430 54.707 30.637 291.000 0.000 0.000 0.000 0.000 0.000 0.223 14.436 54.558 30.783 294.000 0.000 0.000 0.000 0.000 0.000 0.227 14.567 54.469 30.736 297.000 0.000 0.000 0.000 0.000 0.000 0.241 15.377 54.368 30.014 300.000 0.000 0.000 0.000 0.000 0.000 0.271 16.989 54.324 28.416 303.000 0.000 0.000 0.000 0.000 0.000 0.313 19.344 54.307 26.035 306.000 0.000 0.000 0.000 0.000 0.000 0.360 22.225 54.253 23.161 309.000 0.000 0.000 0.000 0.000 0.001 0.411 25.252 54.313 20.023 312.000 0.000 0.000 0.000 0.000 0.001 0.462 28.268 54.375 16.894 315.000 0.000 0.000 0.000 0.000 0.001 0.503 30.901 54.392 14.204 318.000 0.000 0.000 0.000 0.000 0.001 0.535 33.126 54.325 12.013 321.000 0.000 0.000 0.000 0.000 0.001 0.559 34.723 54.367 10.351 324.000 0.000 0.000 0.000 0.000 0.001 0.576 35.910 54.321 9.192 327.000 0.000 0.000 0.000 0.000 0.001 0.586 36.682 54.320 8.411 330.000 0.000 0.000 0.000 0.000 0.001 0.592 37.147 54.306 7.954 333.000 0.000 0.000 0.000 0.000 0.001 0.595 37.381 54.299 7.724 336.000 0.000 0.000 0.000 0.000 0.001 0.594 37.304 54.360 7.742 339.000 0.000 0.000 0.000 0.000 0.001 0.588 37.193 54.290 7.929 342.000 0.000 0.000 0.000 0.000 0.001 0.587 36.687 54.420 8.306 345.000 0.000 0.000 0.000 0.000 0.001 0.579 36.189 54.323 8.908 348.000 0.000 0.000 0.000 0.000 0.001 0.574 35.343 54.409 9.673 351.000 0.000 0.000 0.000 0.000 0.001 0.560 34.129 54.687 10.624 354.000 0.000 0.000 0.000 0.000 0.001 0.562 32.945 54.565 11.928 357.000 0.000 0.000 0.000 0.000 0.001 0.542 31.321 54.843 13.294 1 COMPARISON SPECTRA NUMBER 16 RESIDUAL 243.00 * 3 5 4 S *-9.0841D-04 246.00 * 3 5 4 S *-1.6586D-03 249.00 * 3 5 4 S *-1.6129D-03 252.00 * 3 5 4 S *-1.6591D-03 255.00 * 3 5 4 S *-1.5363D-03 258.00 * 3 5 4+ S + + + + + + + + *-1.2714D-03 261.00 * 3 5 4 S *-8.2186D-04 264.00 * 3 5 4 S *-5.8909D-04 267.00 *3 5 4 S * 6.1715D-05 270.00 * 3 5 4 S * 6.1052D-04 273.00 * 3 5 4 ET * 8.2203D-04 276.00 * 3 5 4 S * 5.0821D-04 279.00 * 3 5 4 S * 7.5581D-04 282.00 * 3 5 4 ET * 1.0868D-03 285.00 * 3 5 4 S * 1.4816D-03 288.00 * 3 + 5 4+ + S + + + + + + * 1.2019D-03 291.00 * 3 5 4 S * 1.1357D-03 294.00 * 3 5 4 S * 1.0327D-03 297.00 * 3 5 4 S * 2.5882D-04 300.00 * 3 5 4 S *-8.0218D-07 303.00 * 3 5 4 S *-4.9494D-04 306.00 * 3 5 4 S *-1.6050D-03 309.00 * 3 5 4 S *-2.1639D-03 312.00 * 3 5 4 TE *-2.7497D-03 315.00 * 35 4 TE *-3.5157D-03 318.00 * 53 + 4 + S + + + + + + + *-4.1776D-03 321.00 * 5 3 4 S *-4.5473D-03 324.00 * 5 3 4 S *-5.2486D-03 327.00 * 5 3 4 S *-5.2136D-03 330.00 * 5 3 4 TE *-5.6474D-03 333.00 * 5 3 4 TE *-5.4381D-03 336.00 * 5 3 4 TE *-5.0714D-03 339.00 * 5 3 4 S *-4.5473D-03 342.00 * 5 3 4 TE *-3.7750D-03 345.00 * 5 3 4 S *-3.6227D-03 348.00 * 53 4 + S + + + + + + + + *-2.6732D-03 351.00 *53 4 S *-2.0194D-03 354.00 ** 4 S *-2.0492D-03 357.00 ** 4 S *-1.5467D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 16 = 2.9525D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 5 243.000 0.000 0.000 0.000 0.000 0.000 0.129 13.482 50.981 35.408 246.000 0.000 0.000 0.000 0.000 0.000 0.143 14.918 51.573 33.365 249.000 0.000 0.000 0.000 0.000 0.000 0.162 16.117 52.236 31.484 252.000 0.000 0.000 0.000 0.000 0.000 0.179 16.896 52.635 30.290 255.000 0.000 0.000 0.000 0.000 0.000 0.188 16.984 52.707 30.121 258.000 0.000 0.000 0.000 0.000 0.000 0.183 16.111 52.335 31.371 261.000 0.000 0.000 0.000 0.000 0.000 0.162 14.343 51.541 33.954 264.000 0.000 0.000 0.000 0.000 0.000 0.139 12.416 50.678 36.767 267.000 0.000 0.000 0.000 0.000 0.000 0.123 10.900 50.354 38.622 270.000 0.000 0.000 0.000 0.000 0.000 0.113 9.977 50.219 39.691 273.000 0.000 0.000 0.000 0.000 0.000 0.105 9.437 50.049 40.409 276.000 0.000 0.000 0.000 0.000 0.000 0.099 9.052 49.982 40.867 279.000 0.000 0.000 0.000 0.000 0.000 0.095 8.835 49.768 41.301 282.000 0.000 0.000 0.000 0.000 0.000 0.091 8.658 49.584 41.666 285.000 0.000 0.000 0.000 0.000 0.000 0.089 8.500 49.367 42.045 288.000 0.000 0.000 0.000 0.000 0.000 0.086 8.454 49.188 42.272 291.000 0.000 0.000 0.000 0.000 0.000 0.085 8.452 49.019 42.444 294.000 0.000 0.000 0.000 0.000 0.000 0.087 8.534 48.971 42.407 297.000 0.000 0.000 0.000 0.000 0.000 0.093 9.064 49.179 41.664 300.000 0.000 0.000 0.000 0.000 0.000 0.105 10.146 49.785 39.964 303.000 0.000 0.000 0.000 0.000 0.000 0.124 11.781 50.754 37.340 306.000 0.000 0.000 0.000 0.000 0.000 0.146 13.868 51.951 34.035 309.000 0.000 0.000 0.000 0.000 0.000 0.172 16.185 53.421 30.222 312.000 0.000 0.000 0.000 0.000 0.000 0.198 18.622 54.970 26.209 315.000 0.000 0.000 0.000 0.000 0.000 0.221 20.858 56.342 22.579 318.000 0.000 0.000 0.000 0.000 0.000 0.240 22.824 57.442 19.493 321.000 0.000 0.000 0.000 0.000 0.000 0.255 24.300 58.387 17.059 324.000 0.000 0.000 0.000 0.000 0.000 0.265 25.415 58.998 15.322 327.000 0.000 0.000 0.000 0.000 0.000 0.272 26.158 59.444 14.126 330.000 0.000 0.000 0.000 0.000 0.000 0.276 26.609 59.696 13.419 333.000 0.000 0.000 0.000 0.000 0.000 0.278 26.837 59.824 13.060 336.000 0.000 0.000 0.000 0.000 0.000 0.278 26.771 59.867 13.084 339.000 0.000 0.000 0.000 0.000 0.000 0.274 26.649 59.697 13.379 342.000 0.000 0.000 0.000 0.000 0.000 0.273 26.178 59.591 13.958 345.000 0.000 0.000 0.000 0.000 0.000 0.268 25.682 59.162 14.887 348.000 0.000 0.000 0.000 0.000 0.000 0.264 24.890 58.803 16.043 351.000 0.000 0.000 0.000 0.000 0.000 0.254 23.793 58.509 17.443 354.000 0.000 0.000 0.000 0.000 0.000 0.252 22.699 57.694 19.355 357.000 0.000 0.000 0.000 0.000 0.000 0.240 21.286 57.197 21.276 1 COMPARISON SPECTRA NUMBER 17 RESIDUAL 243.00 * 3 * S * 4.1771D-04 246.00 * 3 54 ET * 8.5461D-04 249.00 * 3 5 4 S * 1.0427D-03 252.00 * 3 54 S * 9.8975D-04 255.00 * 3 5 4 S * 9.2981D-04 258.00 *3 54 + S + + + + + + + + * 5.4909D-04 261.00 *3 * S * 8.8814D-05 264.00 *3 * S *-2.3472D-04 267.00 *3 45 S *-4.5850D-04 270.00 *3 45 S *-3.5282D-04 273.00 *3 4 5 S *-5.6629D-04 276.00 *3 4 5 S *-6.5113D-04 279.00 *3 4 5 S *-6.1372D-04 282.00 *3 4 5 S *-5.3404D-04 285.00 *3 4 5 S *-8.4182D-04 288.00 *3 + 4 +5 + + + + + + + *-1.0634D-03 291.00 *3 4 5 S *-1.0250D-03 294.00 *3 4 5 S *-1.0335D-03 297.00 *3 4 5 S *-6.4135D-04 300.00 *3 4 5 S *-5.2386D-04 303.00 * 3 45 S *-2.5342D-05 306.00 * 3 54 S * 8.5445D-04 309.00 * 3 5 4 S * 1.3845D-03 312.00 * 3 5 4 S * 2.1770D-03 315.00 * 3 5 4 S * 2.7903D-03 318.00 * 3 5 + 4 + S + + + + + + + * 3.0688D-03 321.00 * 3 5 4 S * 3.6807D-03 324.00 * 35 4 ET * 4.0386D-03 327.00 * 35 4 ET * 3.9339D-03 330.00 * * 4 S * 4.5270D-03 333.00 * * 4 S * 3.6545D-03 336.00 * 35 4 S * 3.6926D-03 339.00 * * 4 S * 2.7122D-03 342.00 * * 4 S * 2.5701D-03 345.00 * 35 4 ET * 2.3504D-03 348.00 * * 4 +S + + + + + + + + * 1.4268D-03 351.00 *35 4 S * 1.1422D-03 354.00 *35 4 S * 9.3090D-04 357.00 *5 4 S * 5.7111D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 17 = 2.1145D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 5 243.000 0.000 0.000 0.000 0.000 0.000 0.054 8.230 45.505 46.211 246.000 0.000 0.000 0.000 0.000 0.000 0.061 9.222 46.618 44.099 249.000 0.000 0.000 0.000 0.000 0.000 0.069 10.078 47.761 42.092 252.000 0.000 0.000 0.000 0.000 0.000 0.077 10.644 48.484 40.795 255.000 0.000 0.000 0.000 0.000 0.000 0.081 10.710 48.599 40.609 258.000 0.000 0.000 0.000 0.000 0.000 0.078 10.080 47.878 41.964 261.000 0.000 0.000 0.000 0.000 0.000 0.068 8.831 46.403 44.698 264.000 0.000 0.000 0.000 0.000 0.000 0.058 7.515 44.850 47.577 267.000 0.000 0.000 0.000 0.000 0.000 0.050 6.520 44.039 49.390 270.000 0.000 0.000 0.000 0.000 0.000 0.046 5.927 43.619 50.408 273.000 0.000 0.000 0.000 0.000 0.000 0.043 5.581 43.281 51.095 276.000 0.000 0.000 0.000 0.000 0.000 0.040 5.338 43.098 51.524 279.000 0.000 0.000 0.000 0.000 0.000 0.038 5.198 42.813 51.951 282.000 0.000 0.000 0.000 0.000 0.000 0.037 5.084 42.572 52.308 285.000 0.000 0.000 0.000 0.000 0.000 0.035 4.981 42.303 52.681 288.000 0.000 0.000 0.000 0.000 0.000 0.035 4.949 42.106 52.910 291.000 0.000 0.000 0.000 0.000 0.000 0.034 4.945 41.932 53.089 294.000 0.000 0.000 0.000 0.000 0.000 0.035 4.995 41.908 53.063 297.000 0.000 0.000 0.000 0.000 0.000 0.037 5.328 42.271 52.363 300.000 0.000 0.000 0.000 0.000 0.000 0.043 6.023 43.213 50.721 303.000 0.000 0.000 0.000 0.000 0.000 0.051 7.101 44.730 48.118 306.000 0.000 0.000 0.000 0.000 0.000 0.062 8.524 46.689 44.725 309.000 0.000 0.000 0.000 0.000 0.000 0.074 10.177 49.118 40.631 312.000 0.000 0.000 0.000 0.000 0.000 0.087 12.001 51.799 36.112 315.000 0.000 0.000 0.000 0.000 0.000 0.100 13.753 54.318 31.829 318.000 0.000 0.000 0.000 0.000 0.000 0.111 15.354 56.501 28.034 321.000 0.000 0.000 0.000 0.000 0.000 0.119 16.608 58.347 24.926 324.000 0.000 0.000 0.000 0.000 0.000 0.126 17.574 59.650 22.650 327.000 0.000 0.000 0.000 0.000 0.000 0.130 18.233 60.586 21.051 330.000 0.000 0.000 0.000 0.000 0.000 0.132 18.637 61.136 20.094 333.000 0.000 0.000 0.000 0.000 0.000 0.134 18.843 61.418 19.605 336.000 0.000 0.000 0.000 0.000 0.000 0.133 18.790 61.441 19.635 339.000 0.000 0.000 0.000 0.000 0.000 0.131 18.671 61.156 20.041 342.000 0.000 0.000 0.000 0.000 0.000 0.130 18.263 60.788 20.819 345.000 0.000 0.000 0.000 0.000 0.000 0.127 17.810 59.990 22.073 348.000 0.000 0.000 0.000 0.000 0.000 0.124 17.124 59.154 23.598 351.000 0.000 0.000 0.000 0.000 0.000 0.118 16.207 58.273 25.402 354.000 0.000 0.000 0.000 0.000 0.000 0.116 15.274 56.766 27.844 357.000 0.000 0.000 0.000 0.000 0.000 0.109 14.137 55.544 30.211 1 COMPARISON SPECTRA NUMBER 18 RESIDUAL 243.00 * 3 4 5 S * 1.7565D-03 246.00 *3 4 5 S * 1.4255D-03 249.00 *3 4 5 S * 1.3593D-03 252.00 *3 4 5 S * 1.1904D-03 255.00 *3 4 5 S * 9.7279D-04 258.00 * 4 5 + S + + + + + + + + * 7.0451D-04 261.00 * 4 5 S * 3.4326D-04 264.00 * 4 5 S * 2.2325D-04 267.00 * 4 5 S * 8.0905D-06 270.00 * 4 5 S * 1.1905D-04 273.00 * 4 5 S * 2.6390D-04 276.00 * 4 5 S * 4.2915D-04 279.00 * 4 5 S * 7.2242D-04 282.00 *3 4 5 S * 7.4917D-04 285.00 *3 4 5 S * 6.4954D-04 288.00 *3 + 4 + 5 + +S + + + + + * 8.2194D-04 291.00 *3 4 5 S * 9.3542D-04 294.00 *3 4 5 S * 7.9275D-04 297.00 *3 4 5 S * 1.1411D-03 300.00 *3 4 5 S * 6.7173D-04 303.00 *3 4 5 S * 2.6378D-04 306.00 *3 4 5 S * 7.7547D-04 309.00 *3 4 5 S * 4.2689D-04 312.00 *3 45 S * 2.5754D-04 315.00 *3 5 4 S * 1.8456D-04 318.00 * 3 5 +4 + S + + + + + + + *-2.8232D-04 321.00 * 3 5 4 S * 6.9494D-06 324.00 * 3 5 4 S *-1.7600D-04 327.00 * 3 5 4 S *-1.5702D-04 330.00 * 3 5 4 S *-3.8721D-04 333.00 * 3 5 4 S * 1.8558D-04 336.00 * 3 5 4 S *-4.7618D-04 339.00 *3 5 4 S *-4.2974D-04 342.00 *3 5 4 S *-3.2515D-04 345.00 *3 5 4 S *-4.3971D-04 348.00 *3 5 4 + + + + + + + + + *-5.6576D-04 351.00 * 54 S *-3.0955D-05 354.00 * 54 S *-1.9628D-04 357.00 * * S *-1.3745D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 18 = 7.2882D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 5 243.000 0.000 0.000 0.000 0.000 0.000 0.020 4.561 37.820 57.599 246.000 0.000 0.000 0.000 0.000 0.000 0.023 5.171 39.198 55.608 249.000 0.000 0.000 0.000 0.000 0.000 0.026 5.713 40.601 53.660 252.000 0.000 0.000 0.000 0.000 0.000 0.029 6.077 41.512 52.382 255.000 0.000 0.000 0.000 0.000 0.000 0.031 6.121 41.652 52.196 258.000 0.000 0.000 0.000 0.000 0.000 0.030 5.717 40.724 53.529 261.000 0.000 0.000 0.000 0.000 0.000 0.025 4.934 38.878 56.163 264.000 0.000 0.000 0.000 0.000 0.000 0.021 4.133 36.994 58.852 267.000 0.000 0.000 0.000 0.000 0.000 0.018 3.550 35.957 60.475 270.000 0.000 0.000 0.000 0.000 0.000 0.017 3.208 35.409 61.367 273.000 0.000 0.000 0.000 0.000 0.000 0.015 3.010 35.003 61.971 276.000 0.000 0.000 0.000 0.000 0.000 0.014 2.872 34.772 62.342 279.000 0.000 0.000 0.000 0.000 0.000 0.014 2.791 34.470 62.726 282.000 0.000 0.000 0.000 0.000 0.000 0.013 2.725 34.215 63.047 285.000 0.000 0.000 0.000 0.000 0.000 0.013 2.665 33.939 63.384 288.000 0.000 0.000 0.000 0.000 0.000 0.012 2.645 33.747 63.596 291.000 0.000 0.000 0.000 0.000 0.000 0.012 2.641 33.583 63.764 294.000 0.000 0.000 0.000 0.000 0.000 0.012 2.668 33.571 63.748 297.000 0.000 0.000 0.000 0.000 0.000 0.013 2.857 33.989 63.141 300.000 0.000 0.000 0.000 0.000 0.000 0.015 3.257 35.043 61.684 303.000 0.000 0.000 0.000 0.000 0.000 0.019 3.892 36.770 59.319 306.000 0.000 0.000 0.000 0.000 0.000 0.023 4.757 39.079 56.141 309.000 0.000 0.000 0.000 0.000 0.000 0.028 5.807 42.028 52.138 312.000 0.000 0.000 0.000 0.000 0.000 0.034 7.020 45.439 47.507 315.000 0.000 0.000 0.000 0.000 0.000 0.040 8.242 48.818 42.900 318.000 0.000 0.000 0.000 0.000 0.000 0.045 9.407 51.916 38.631 321.000 0.000 0.000 0.000 0.000 0.000 0.050 10.364 54.604 34.983 324.000 0.000 0.000 0.000 0.000 0.000 0.053 11.119 56.598 32.230 327.000 0.000 0.000 0.000 0.000 0.000 0.055 11.649 58.048 30.248 330.000 0.000 0.000 0.000 0.000 0.000 0.057 11.977 58.923 29.043 333.000 0.000 0.000 0.000 0.000 0.000 0.057 12.147 59.374 28.422 336.000 0.000 0.000 0.000 0.000 0.000 0.057 12.109 59.377 28.457 339.000 0.000 0.000 0.000 0.000 0.000 0.056 12.004 58.963 28.977 342.000 0.000 0.000 0.000 0.000 0.000 0.056 11.682 58.312 29.950 345.000 0.000 0.000 0.000 0.000 0.000 0.054 11.308 57.120 31.518 348.000 0.000 0.000 0.000 0.000 0.000 0.052 10.771 55.797 33.381 351.000 0.000 0.000 0.000 0.000 0.000 0.049 10.078 54.345 35.527 354.000 0.000 0.000 0.000 0.000 0.000 0.047 9.365 52.194 38.394 357.000 0.000 0.000 0.000 0.000 0.000 0.044 8.544 50.345 41.066 1 COMPARISON SPECTRA NUMBER 19 RESIDUAL 243.00 * 4 5 S * 3.1026D-03 246.00 * 4 5 S * 3.2109D-03 249.00 * 4 5 S * 2.9809D-03 252.00 * 4 5 S * 2.5458D-03 255.00 * 4 5 ET * 1.9711D-03 258.00 * 4 + 5 S + + + + + + + + * 1.4663D-03 261.00 * 4 5 S * 8.7676D-04 264.00 * 4 5 S * 3.3560D-04 267.00 * 4 5 S *-3.9675D-04 270.00 * 4 5 S *-1.1694D-03 273.00 * 4 5 S *-1.6437D-03 276.00 * 4 5 TE *-2.1127D-03 279.00 * 4 5 S *-2.2808D-03 282.00 * 4 5 S *-2.3611D-03 285.00 * 4 5 S *-2.4138D-03 288.00 * 4 + + + 5 + TE + + + + + *-2.0059D-03 291.00 * 4 5 S *-1.7614D-03 294.00 * 4 5 S *-1.7058D-03 297.00 * 4 5 S *-1.4211D-03 300.00 * 4 5 TE *-1.1387D-03 303.00 * 4 5 S *-5.7158D-04 306.00 * 4 5 S *-8.3069D-04 309.00 * 4 5 S *-6.0299D-04 312.00 * 4 5 S *-1.1950D-03 315.00 * 4 5 S *-4.9040D-04 318.00 * 4 +5 S + + + + + + + + *-1.5509D-04 321.00 * 4 5 S *-4.1927D-04 324.00 * 4 5 S *-3.5045D-05 327.00 * 4 5 S * 1.1739D-05 330.00 * 4 5 S * 1.7781D-04 333.00 * 4 5 S *-8.4625D-05 336.00 * 4 5 S * 2.1622D-04 339.00 * 4 5 S * 1.3870D-04 342.00 * 45 S * 4.5913D-05 345.00 * 4 5 S *-2.4905D-04 348.00 * 4 5 S + + + + + + + + + * 5.0055D-05 351.00 * 4 5 S *-1.2435D-04 354.00 *4 5 S *-3.3876D-04 357.00 *4 5S *-2.4556D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 19 = 1.5763D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 5 243.000 0.000 0.000 0.000 0.000 0.000 0.001 0.822 18.951 80.226 246.000 0.000 0.000 0.000 0.000 0.000 0.001 0.951 20.036 79.011 249.000 0.000 0.000 0.000 0.000 0.000 0.002 1.071 21.166 77.761 252.000 0.000 0.000 0.000 0.000 0.000 0.002 1.155 21.928 76.915 255.000 0.000 0.000 0.000 0.000 0.000 0.002 1.165 22.044 76.788 258.000 0.000 0.000 0.000 0.000 0.000 0.002 1.074 21.257 77.668 261.000 0.000 0.000 0.000 0.000 0.000 0.002 0.902 19.758 79.338 264.000 0.000 0.000 0.000 0.000 0.000 0.001 0.736 18.307 80.956 267.000 0.000 0.000 0.000 0.000 0.000 0.001 0.622 17.511 81.866 270.000 0.000 0.000 0.000 0.000 0.000 0.001 0.557 17.094 82.348 273.000 0.000 0.000 0.000 0.000 0.000 0.001 0.520 16.800 82.679 276.000 0.000 0.000 0.000 0.000 0.000 0.001 0.494 16.629 82.876 279.000 0.000 0.000 0.000 0.000 0.000 0.001 0.478 16.427 83.094 282.000 0.000 0.000 0.000 0.000 0.000 0.001 0.466 16.258 83.275 285.000 0.000 0.000 0.000 0.000 0.000 0.001 0.454 16.078 83.467 288.000 0.000 0.000 0.000 0.000 0.000 0.001 0.450 15.958 83.592 291.000 0.000 0.000 0.000 0.000 0.000 0.001 0.449 15.858 83.693 294.000 0.000 0.000 0.000 0.000 0.000 0.001 0.453 15.855 83.691 297.000 0.000 0.000 0.000 0.000 0.000 0.001 0.488 16.144 83.367 300.000 0.000 0.000 0.000 0.000 0.000 0.001 0.564 16.874 82.561 303.000 0.000 0.000 0.000 0.000 0.000 0.001 0.690 18.108 81.202 306.000 0.000 0.000 0.000 0.000 0.000 0.002 0.869 19.852 79.277 309.000 0.000 0.000 0.000 0.000 0.000 0.002 1.105 22.231 76.662 312.000 0.000 0.000 0.000 0.000 0.000 0.002 1.403 25.240 73.354 315.000 0.000 0.000 0.000 0.000 0.000 0.003 1.733 28.542 69.721 318.000 0.000 0.000 0.000 0.000 0.000 0.004 2.080 31.911 66.005 321.000 0.000 0.000 0.000 0.000 0.000 0.004 2.396 35.097 62.503 324.000 0.000 0.000 0.000 0.000 0.000 0.005 2.663 37.683 59.649 327.000 0.000 0.000 0.000 0.000 0.000 0.005 2.864 39.670 57.461 330.000 0.000 0.000 0.000 0.000 0.000 0.005 2.993 40.927 56.075 333.000 0.000 0.000 0.000 0.000 0.000 0.005 3.061 41.591 55.343 336.000 0.000 0.000 0.000 0.000 0.000 0.005 3.050 41.568 55.377 339.000 0.000 0.000 0.000 0.000 0.000 0.005 3.002 40.993 56.000 342.000 0.000 0.000 0.000 0.000 0.000 0.005 2.883 40.002 57.110 345.000 0.000 0.000 0.000 0.000 0.000 0.005 2.734 38.385 58.876 348.000 0.000 0.000 0.000 0.000 0.000 0.004 2.541 36.596 60.858 351.000 0.000 0.000 0.000 0.000 0.000 0.004 2.313 34.674 63.009 354.000 0.000 0.000 0.000 0.000 0.000 0.004 2.076 32.160 65.760 357.000 0.000 0.000 0.000 0.000 0.000 0.003 1.834 30.043 68.119 1 COMPARISON SPECTRA NUMBER 20 RESIDUAL 243.00 * *E *-2.9780D-03 246.00 * S *-2.8747D-03 249.00 * 5S *-2.7502D-03 252.00 * S *-2.3679D-03 255.00 * S *-1.8810D-03 258.00 * + S + + + + + + + + *-1.2871D-03 261.00 * S *-6.2469D-04 264.00 * S *-9.9203D-05 267.00 * S * 4.2306D-04 270.00 * S * 7.3622D-04 273.00 * S * 1.0192D-03 276.00 * S * 1.3430D-03 279.00 * S * 1.2733D-03 282.00 * S * 1.2929D-03 285.00 * S * 1.3776D-03 288.00 * + + + + S + + + + + * 1.1756D-03 291.00 * S * 9.6145D-04 294.00 * S * 1.0428D-03 297.00 * S * 7.3632D-04 300.00 * S * 7.4456D-04 303.00 * S * 4.0606D-04 306.00 * 5S * 2.9699D-04 309.00 * S * 1.7933D-04 312.00 * S * 5.0501D-04 315.00 * 5S *-5.2504D-05 318.00 * + S + + + + + + + + *-9.1917D-06 321.00 * 5S *-8.7180D-05 324.00 * *E *-2.6969D-04 327.00 * 5S *-2.8263D-04 330.00 * S *-3.6560D-04 333.00 * S *-1.7206D-04 336.00 * S *-1.6853D-04 339.00 * S * 1.8435D-04 342.00 * S *-6.0132D-05 345.00 * S * 3.6384D-04 348.00 * *T + + + + + + + + + * 2.8974D-04 351.00 * S * 1.8306D-04 354.00 * S * 3.9668D-04 357.00 * S * 3.9521D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 20 = 1.2204D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 5 243.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.670 99.329 246.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.719 99.280 249.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.772 99.227 252.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.808 99.191 255.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.814 99.185 258.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.776 99.223 261.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.707 99.292 264.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.642 99.357 267.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.608 99.392 270.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.590 99.410 273.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.577 99.422 276.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.570 99.429 279.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.562 99.438 282.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.555 99.445 285.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.547 99.452 288.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.543 99.457 291.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.539 99.461 294.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.538 99.461 297.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.550 99.449 300.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.581 99.419 303.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.633 99.366 306.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.711 99.289 309.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.822 99.177 312.000 0.000 0.000 0.000 0.000 0.000 0.000 0.002 0.974 99.025 315.000 0.000 0.000 0.000 0.000 0.000 0.000 0.002 1.156 98.842 318.000 0.000 0.000 0.000 0.000 0.000 0.000 0.003 1.363 98.635 321.000 0.000 0.000 0.000 0.000 0.000 0.000 0.003 1.579 98.418 324.000 0.000 0.000 0.000 0.000 0.000 0.000 0.004 1.773 98.223 327.000 0.000 0.000 0.000 0.000 0.000 0.000 0.004 1.935 98.061 330.000 0.000 0.000 0.000 0.000 0.000 0.000 0.004 2.043 97.953 333.000 0.000 0.000 0.000 0.000 0.000 0.000 0.004 2.102 97.893 336.000 0.000 0.000 0.000 0.000 0.000 0.000 0.004 2.100 97.896 339.000 0.000 0.000 0.000 0.000 0.000 0.000 0.004 2.049 97.947 342.000 0.000 0.000 0.000 0.000 0.000 0.000 0.004 1.962 98.034 345.000 0.000 0.000 0.000 0.000 0.000 0.000 0.004 1.829 98.167 348.000 0.000 0.000 0.000 0.000 0.000 0.000 0.003 1.689 98.307 351.000 0.000 0.000 0.000 0.000 0.000 0.000 0.003 1.548 98.449 354.000 0.000 0.000 0.000 0.000 0.000 0.000 0.003 1.378 98.619 357.000 0.000 0.000 0.000 0.000 0.000 0.000 0.002 1.245 98.753