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 Zuzka Azathioprin 6 METAL1 METAL2 LIGAND1 LIGAND2 PROTON HYDROXO ******** ******** ********* ********* ******** ********* ABSENT ABSENT rasa ABSENT H ABSENT SPECIES FORMULA LOG BETA F OR V MOL.ABS. 1 rasa(1)H(1)................... 8.0000 VARY VARY NUMBER OF METALS = 0 NUMBER OF LIGANDS = 1 NUMBER OF COMPLEXES = 1 NUMBER OF CONSTANT TO BE VARIED = 1 NUMBER OF SETS OF MOLAR ABSORPTIVITIES TO BE FOUND = 2 THE FOLLOWING#MOL. ABS. OF THE COMPONENT(S) WILL BE VARIED. I.E... rasa 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 230.4 TO 300.0 AT 2.4 INTERVALS ABSORBANCE MATRIX FOR 20 SOLUTIONS AND 30 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 1 0.4301 0.3893 0.3569 0.3360 0.3218 0.3144 0.3105 0.3124 0.3173 0.3270 0.3372 0.3513 0.3673 0.3900 0.4248 0.4668 0.5137 0.5651 0.6139 0.6535 0.6662 0.6667 0.6571 0.6231 0.5638 0.4906 0.4252 0.3699 0.3310 0.3039 2 0.4322 0.3906 0.3567 0.3362 0.3233 0.3152 0.3105 0.3122 0.3165 0.3255 0.3361 0.3513 0.3663 0.3896 0.4221 0.4668 0.5122 0.5641 0.6123 0.6512 0.6636 0.6622 0.6582 0.6248 0.5624 0.4895 0.4282 0.3712 0.3330 0.3017 3 0.4344 0.3904 0.3601 0.3354 0.3222 0.3130 0.3121 0.3118 0.3157 0.3249 0.3361 0.3496 0.3672 0.3895 0.4238 0.4642 0.5117 0.5621 0.6128 0.6492 0.6621 0.6642 0.6595 0.6227 0.5645 0.4918 0.4274 0.3722 0.3339 0.3061 4 0.4372 0.3940 0.3605 0.3379 0.3227 0.3126 0.3104 0.3121 0.3153 0.3235 0.3355 0.3486 0.3665 0.3882 0.4224 0.4641 0.5098 0.5610 0.6104 0.6472 0.6629 0.6609 0.6555 0.6230 0.5637 0.4926 0.4300 0.3728 0.3359 0.3069 5 0.4415 0.3969 0.3637 0.3393 0.3243 0.3132 0.3110 0.3112 0.3148 0.3241 0.3342 0.3480 0.3648 0.3866 0.4213 0.4620 0.5095 0.5592 0.6092 0.6463 0.6584 0.6604 0.6527 0.6211 0.5644 0.4940 0.4314 0.3765 0.3387 0.3091 6 0.4503 0.4071 0.3695 0.3439 0.3258 0.3157 0.3109 0.3105 0.3118 0.3214 0.3318 0.3457 0.3624 0.3850 0.4176 0.4584 0.5053 0.5560 0.6028 0.6408 0.6550 0.6582 0.6550 0.6198 0.5652 0.4979 0.4376 0.3827 0.3456 0.3151 7 0.4587 0.4110 0.3745 0.3484 0.3288 0.3163 0.3113 0.3095 0.3124 0.3197 0.3314 0.3443 0.3605 0.3828 0.4175 0.4589 0.5029 0.5530 0.6017 0.6349 0.6540 0.6573 0.6548 0.6197 0.5675 0.4998 0.4404 0.3877 0.3504 0.3182 8 0.4612 0.4144 0.3757 0.3487 0.3283 0.3158 0.3103 0.3094 0.3118 0.3183 0.3288 0.3412 0.3585 0.3812 0.4144 0.4564 0.5003 0.5498 0.5987 0.6357 0.6512 0.6544 0.6516 0.6212 0.5678 0.5017 0.4417 0.3884 0.3517 0.3193 9 0.4692 0.4207 0.3799 0.3518 0.3303 0.3178 0.3089 0.3080 0.3101 0.3173 0.3264 0.3417 0.3563 0.3797 0.4117 0.4522 0.4980 0.5476 0.5941 0.6319 0.6493 0.6530 0.6493 0.6202 0.5684 0.5041 0.4469 0.3938 0.3567 0.3256 10 0.4782 0.4267 0.3869 0.3561 0.3329 0.3178 0.3107 0.3076 0.3082 0.3152 0.3248 0.3370 0.3531 0.3778 0.4095 0.4509 0.4945 0.5433 0.5899 0.6258 0.6432 0.6512 0.6457 0.6199 0.5711 0.5090 0.4504 0.4018 0.3617 0.3340 11 0.5034 0.4495 0.4011 0.3662 0.3378 0.3200 0.3093 0.3036 0.3028 0.3094 0.3172 0.3308 0.3464 0.3690 0.4014 0.4404 0.4828 0.5322 0.5760 0.6127 0.6336 0.6409 0.6420 0.6203 0.5734 0.5176 0.4634 0.4146 0.3773 0.3471 12 0.5201 0.4613 0.4120 0.3729 0.3422 0.3211 0.3093 0.3020 0.3013 0.3040 0.3142 0.3261 0.3440 0.3633 0.3962 0.4335 0.4769 0.5236 0.5693 0.6049 0.6246 0.6357 0.6374 0.6172 0.5764 0.5231 0.4733 0.4263 0.3892 0.3556 13 0.5385 0.4772 0.4231 0.3813 0.3473 0.3235 0.3084 0.3002 0.2971 0.3007 0.3089 0.3216 0.3367 0.3598 0.3902 0.4278 0.4682 0.5144 0.5597 0.5947 0.6170 0.6300 0.6316 0.6161 0.5792 0.5305 0.4817 0.4380 0.4009 0.3658 14 0.5622 0.4963 0.4388 0.3902 0.3526 0.3257 0.3075 0.2980 0.2930 0.2962 0.3022 0.3150 0.3301 0.3518 0.3822 0.4188 0.4587 0.5044 0.5458 0.5837 0.6073 0.6206 0.6275 0.6141 0.5831 0.5395 0.4972 0.4489 0.4169 0.3797 15 0.5760 0.5081 0.4470 0.3956 0.3553 0.3273 0.3079 0.2946 0.2920 0.2926 0.3002 0.3122 0.3276 0.3475 0.3798 0.4149 0.4543 0.4966 0.5406 0.5756 0.6001 0.6173 0.6240 0.6143 0.5868 0.5456 0.5048 0.4603 0.4236 0.3877 16 0.5877 0.5180 0.4534 0.4003 0.3576 0.3278 0.3074 0.2951 0.2893 0.2911 0.2951 0.3078 0.3229 0.3448 0.3750 0.4090 0.4478 0.4916 0.5328 0.5684 0.5953 0.6108 0.6237 0.6134 0.5885 0.5496 0.5076 0.4667 0.4314 0.3947 17 0.6061 0.5326 0.4649 0.4071 0.3628 0.3297 0.3069 0.2922 0.2853 0.2864 0.2903 0.3026 0.3168 0.3405 0.3690 0.4023 0.4399 0.4848 0.5244 0.5618 0.5867 0.6044 0.6175 0.6106 0.5926 0.5578 0.5225 0.4779 0.4455 0.4085 18 0.6190 0.5446 0.4740 0.4149 0.3660 0.3314 0.3064 0.2918 0.2827 0.2839 0.2873 0.2990 0.3134 0.3356 0.3635 0.3979 0.4349 0.4763 0.5175 0.5537 0.5798 0.6032 0.6144 0.6117 0.5956 0.5626 0.5278 0.4884 0.4533 0.4161 19 0.6430 0.5640 0.4885 0.4229 0.3720 0.3330 0.3063 0.2879 0.2792 0.2788 0.2824 0.2926 0.3066 0.3299 0.3579 0.3898 0.4256 0.4664 0.5065 0.5427 0.5693 0.5930 0.6087 0.6097 0.5953 0.5711 0.5390 0.5002 0.4674 0.4263 20 0.6588 0.5763 0.4979 0.4307 0.3763 0.3346 0.3061 0.2867 0.2778 0.2737 0.2785 0.2878 0.3040 0.3256 0.3531 0.3853 0.4191 0.4590 0.4981 0.5340 0.5668 0.5887 0.6067 0.6084 0.6014 0.5771 0.5469 0.5111 0.4767 0.4357 TRACE= 6.279877 FOR SECOND MOMENT OF ABSORBANCE MATRIX (SQUARE MATRIX) OF N= 30 COLUMNS AND 20 ROWS I(RANK) EIGENVALUE SUM OF EIGENV. TRACE MINUS SUM OF E. DEGREE OF FR. RESID.STAND.DEV. 1 6.246855 6.246855 0.033022 29 0.033745 2 0.033004 6.279859 0.000019 28 0.000815 3 0.000003 6.279862 0.000015 27 0.000748 4 0.000003 6.279865 0.000012 26 0.000681 5 0.000002 6.279867 0.000010 25 0.000629 6 0.000002 6.279869 0.000008 24 0.000575 7 0.000001 6.279871 0.000006 23 0.000531 8 0.000001 6.279872 0.000005 22 0.000487 9 0.000001 6.279873 0.000004 21 0.000447 10 0.000001 6.279874 0.000003 20 0.000403 11 0.000001 6.279875 0.000002 19 0.000360 12 0.000001 6.279875 0.000002 18 0.000322 13 0.000000 6.279876 0.000001 17 0.000288 14 0.000000 6.279876 0.000001 16 0.000253 15 0.000000 6.279877 0.000001 15 0.000214 16 0.000000 6.279877 0.000000 14 0.000181 17 0.000000 6.279877 0.000000 13 0.000133 18 0.000000 6.279877 0.000000 12 0.000087 19 0.000000 6.279877 0.000000 11 0.000061 20 0.000000 6.279877 0.000000 10 0.000029 21 0.000000 6.279877 0.000000 9 0.000026 22 0.000000 6.279877 0.000000 8 0.000025 23 0.000000 6.279877 0.000000 7 0.000023 24 0.000000 6.279877 0.000000 6 0.000021 25 0.000000 6.279877 0.000000 5 0.000020 26 0.000000 6.279877 0.000000 4 0.000019 27 0.000000 6.279877 0.000000 3 0.000019 28 0.000000 6.279877 0.000000 2 0.000018 29 0.000000 6.279877 0.000000 1 0.000017 SEARCH OF FATAL ABSORBANCE VALUES AND FOLLOWING CORRECTIONS SOL. WAVELENGTH AND CORRECTION 7 20 0.003 10 30 -0.003 17 27 -0.002 TRACE= 6.279862 FOR SECOND MOMENT OF ABSORBANCE MATRIX (SQUARE MATRIX) OF N= 30 COLUMNS AND 20 ROWS I(RANK) EIGENVALUE SUM OF EIGENV. TRACE MINUS SUM OF E. DEGREE OF FR. RESID.STAND.DEV. 1 6.246838 6.246838 0.033024 29 0.033746 2 0.033007 6.279845 0.000017 28 0.000784 3 0.000003 6.279848 0.000014 27 0.000727 4 0.000002 6.279850 0.000012 26 0.000677 5 0.000002 6.279852 0.000010 25 0.000627 6 0.000002 6.279854 0.000008 24 0.000572 7 0.000001 6.279855 0.000006 23 0.000529 8 0.000001 6.279857 0.000005 22 0.000485 9 0.000001 6.279858 0.000004 21 0.000441 10 0.000001 6.279859 0.000003 20 0.000393 11 0.000001 6.279859 0.000002 19 0.000356 12 0.000001 6.279860 0.000002 18 0.000323 13 0.000000 6.279860 0.000001 17 0.000292 14 0.000000 6.279860 0.000001 16 0.000257 15 0.000000 6.279861 0.000001 15 0.000222 16 0.000000 6.279861 0.000000 14 0.000185 17 0.000000 6.279861 0.000000 13 0.000142 18 0.000000 6.279861 0.000000 12 0.000087 19 0.000000 6.279861 0.000000 11 0.000060 20 0.000000 6.279861 0.000000 10 0.000036 21 0.000000 6.279861 0.000000 9 0.000034 22 0.000000 6.279861 0.000000 8 0.000032 23 0.000000 6.279861 0.000000 7 0.000029 24 0.000000 6.279861 0.000000 6 0.000027 25 0.000000 6.279861 0.000000 5 0.000024 26 0.000000 6.279861 0.000000 4 0.000022 27 0.000000 6.279861 0.000000 3 0.000021 28 0.000000 6.279861 0.000000 2 0.000019 29 0.000000 6.279861 0.000000 1 0.000019 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 4.0000D-05 0.0000D-01 6.329 1.000 0.00 0.00 0.00 0.00 0.01********** 2 0.0000D-01 0.0000D-01 4.0000D-05 0.0000D-01 6.507 1.000 0.00 0.00 0.00 0.00 0.01********** 3 0.0000D-01 0.0000D-01 4.0000D-05 0.0000D-01 6.651 1.000 0.00 0.00 0.00 0.00 0.01********** 4 0.0000D-01 0.0000D-01 4.0000D-05 0.0000D-01 6.773 1.000 0.00 0.00 0.00 0.00 0.00********** 5 0.0000D-01 0.0000D-01 4.0000D-05 0.0000D-01 6.886 1.000 0.00 0.00 0.00 0.00 0.00********** 6 0.0000D-01 0.0000D-01 4.0000D-05 0.0000D-01 7.097 1.000 0.00 0.00 0.00 0.00 0.00********** 7 0.0000D-01 0.0000D-01 4.0000D-05 0.0000D-01 7.212 1.000 0.00 0.00 0.00 0.00 0.00********** 8 0.0000D-01 0.0000D-01 4.0000D-05 0.0000D-01 7.261 1.000 0.00 0.00 0.00 0.00 0.00********** 9 0.0000D-01 0.0000D-01 4.0000D-05 0.0000D-01 7.355 1.000 0.00 0.00 0.00 0.00 0.00********** 10 0.0000D-01 0.0000D-01 4.0000D-05 0.0000D-01 7.454 1.000 0.00 0.00 0.00 0.00 0.00********** 11 0.0000D-01 0.0000D-01 4.0000D-05 0.0000D-01 7.678 1.000 0.00 0.00 0.00 0.00 0.00********** 12 0.0000D-01 0.0000D-01 4.0000D-05 0.0000D-01 7.802 1.000 0.00 0.00 0.00 0.00 0.00********** 13 0.0000D-01 0.0000D-01 4.0000D-05 0.0000D-01 7.938 1.000 0.00 0.00 0.00 0.00 0.00********** 14 0.0000D-01 0.0000D-01 4.0000D-05 0.0000D-01 8.099 1.000 0.00 0.00 0.00 0.00 0.00********** 15 0.0000D-01 0.0000D-01 4.0000D-05 0.0000D-01 8.193 1.000 0.00 0.00 0.00 0.00 0.00********** 16 0.0000D-01 0.0000D-01 4.0000D-05 0.0000D-01 8.284 1.000 0.00 0.00 0.00 0.00 0.00********** 17 0.0000D-01 0.0000D-01 4.0000D-05 0.0000D-01 8.428 1.000 0.00 0.00 0.00 0.00 0.00********** 18 0.0000D-01 0.0000D-01 4.0000D-05 0.0000D-01 8.558 1.000 0.00 0.00 0.00 0.00 0.00********** 19 0.0000D-01 0.0000D-01 4.0000D-05 0.0000D-01 8.819 1.000 0.00 0.00 0.00 0.00 0.00********** 20 0.0000D-01 0.0000D-01 4.0000D-05 0.0000D-01 9.085 1.000 0.00 0.00 0.00 0.00 0.00********** INTERMEDIATE CALCULATIONS COEFFICIENT MATRIX CC = 0.172728D+00 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.427020D-02 DE = 0.493148D-01 BC(INVERT) = 0.578946D+01 CORRELATION MATRIX 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA WITH THE INPUT#CONSTANTS IS 9.7402D-04 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 8.6789D-04 1 8.0247 0.0021 SHIFT= 0.0247 1 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.173198D+00 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.133846D-04 DE = 0.495229D-01 BC(INVERT) = 0.577374D+01 CORRELATION MATRIX 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 8.6789D-04 1 8.0246 0.0021 SHIFT= -0.0001 2 CYCLE(S) CALCULATED *** CONVERGENCE ACHIEVED IN 2 CYCLES *** ***************************************************************************************************************************** ABSORBANCE MATRIX FOR 20 SOLUTIONS AND 30 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 1 0.4301 0.3893 0.3569 0.3360 0.3218 0.3144 0.3105 0.3124 0.3173 0.3270 0.3372 0.3513 0.3673 0.3900 0.4248 0.4668 0.5137 0.5651 0.6139 0.6535 0.6662 0.6667 0.6571 0.6231 0.5638 0.4906 0.4252 0.3699 0.3310 0.3039 2 0.4322 0.3906 0.3567 0.3362 0.3233 0.3152 0.3105 0.3122 0.3165 0.3255 0.3361 0.3513 0.3663 0.3896 0.4221 0.4668 0.5122 0.5641 0.6123 0.6512 0.6636 0.6622 0.6582 0.6248 0.5624 0.4895 0.4282 0.3712 0.3330 0.3017 3 0.4344 0.3904 0.3601 0.3354 0.3222 0.3130 0.3121 0.3118 0.3157 0.3249 0.3361 0.3496 0.3672 0.3895 0.4238 0.4642 0.5117 0.5621 0.6128 0.6492 0.6621 0.6642 0.6595 0.6227 0.5645 0.4918 0.4274 0.3722 0.3339 0.3061 4 0.4372 0.3940 0.3605 0.3379 0.3227 0.3126 0.3104 0.3121 0.3153 0.3235 0.3355 0.3486 0.3665 0.3882 0.4224 0.4641 0.5098 0.5610 0.6104 0.6472 0.6629 0.6609 0.6555 0.6230 0.5637 0.4926 0.4300 0.3728 0.3359 0.3069 5 0.4415 0.3969 0.3637 0.3393 0.3243 0.3132 0.3110 0.3112 0.3148 0.3241 0.3342 0.3480 0.3648 0.3866 0.4213 0.4620 0.5095 0.5592 0.6092 0.6463 0.6584 0.6604 0.6527 0.6211 0.5644 0.4940 0.4314 0.3765 0.3387 0.3091 6 0.4503 0.4071 0.3695 0.3439 0.3258 0.3157 0.3109 0.3105 0.3118 0.3214 0.3318 0.3457 0.3624 0.3850 0.4176 0.4584 0.5053 0.5560 0.6028 0.6408 0.6550 0.6582 0.6550 0.6198 0.5652 0.4979 0.4376 0.3827 0.3456 0.3151 7 0.4587 0.4110 0.3745 0.3484 0.3288 0.3163 0.3113 0.3095 0.3124 0.3197 0.3314 0.3443 0.3605 0.3828 0.4175 0.4589 0.5029 0.5530 0.6017 0.6381 0.6540 0.6573 0.6548 0.6197 0.5675 0.4998 0.4404 0.3877 0.3504 0.3182 8 0.4612 0.4144 0.3757 0.3487 0.3283 0.3158 0.3103 0.3094 0.3118 0.3183 0.3288 0.3412 0.3585 0.3812 0.4144 0.4564 0.5003 0.5498 0.5987 0.6357 0.6512 0.6544 0.6516 0.6212 0.5678 0.5017 0.4417 0.3884 0.3517 0.3193 9 0.4692 0.4207 0.3799 0.3518 0.3303 0.3178 0.3089 0.3080 0.3101 0.3173 0.3264 0.3417 0.3563 0.3797 0.4117 0.4522 0.4980 0.5476 0.5941 0.6319 0.6493 0.6530 0.6493 0.6202 0.5684 0.5041 0.4469 0.3938 0.3567 0.3256 10 0.4782 0.4267 0.3869 0.3561 0.3329 0.3178 0.3107 0.3076 0.3082 0.3152 0.3248 0.3370 0.3531 0.3778 0.4095 0.4509 0.4945 0.5433 0.5899 0.6258 0.6432 0.6512 0.6457 0.6199 0.5711 0.5090 0.4504 0.4018 0.3617 0.3314 11 0.5034 0.4495 0.4011 0.3662 0.3378 0.3200 0.3093 0.3036 0.3028 0.3094 0.3172 0.3308 0.3464 0.3690 0.4014 0.4404 0.4828 0.5322 0.5760 0.6127 0.6336 0.6409 0.6420 0.6203 0.5734 0.5176 0.4634 0.4146 0.3773 0.3471 12 0.5201 0.4613 0.4120 0.3729 0.3422 0.3211 0.3093 0.3020 0.3013 0.3040 0.3142 0.3261 0.3440 0.3633 0.3962 0.4335 0.4769 0.5236 0.5693 0.6049 0.6246 0.6357 0.6374 0.6172 0.5764 0.5231 0.4733 0.4263 0.3892 0.3556 13 0.5385 0.4772 0.4231 0.3813 0.3473 0.3235 0.3084 0.3002 0.2971 0.3007 0.3089 0.3216 0.3367 0.3598 0.3902 0.4278 0.4682 0.5144 0.5597 0.5947 0.6170 0.6300 0.6316 0.6161 0.5792 0.5305 0.4817 0.4380 0.4009 0.3658 14 0.5622 0.4963 0.4388 0.3902 0.3526 0.3257 0.3075 0.2980 0.2930 0.2962 0.3022 0.3150 0.3301 0.3518 0.3822 0.4188 0.4587 0.5044 0.5458 0.5837 0.6073 0.6206 0.6275 0.6141 0.5831 0.5395 0.4972 0.4489 0.4169 0.3797 15 0.5760 0.5081 0.4470 0.3956 0.3553 0.3273 0.3079 0.2946 0.2920 0.2926 0.3002 0.3122 0.3276 0.3475 0.3798 0.4149 0.4543 0.4966 0.5406 0.5756 0.6001 0.6173 0.6240 0.6143 0.5868 0.5456 0.5048 0.4603 0.4236 0.3877 16 0.5877 0.5180 0.4534 0.4003 0.3576 0.3278 0.3074 0.2951 0.2893 0.2911 0.2951 0.3078 0.3229 0.3448 0.3750 0.4090 0.4478 0.4916 0.5328 0.5684 0.5953 0.6108 0.6237 0.6134 0.5885 0.5496 0.5076 0.4667 0.4314 0.3947 17 0.6061 0.5326 0.4649 0.4071 0.3628 0.3297 0.3069 0.2922 0.2853 0.2864 0.2903 0.3026 0.3168 0.3405 0.3690 0.4023 0.4399 0.4848 0.5244 0.5618 0.5867 0.6044 0.6175 0.6106 0.5926 0.5578 0.5200 0.4779 0.4455 0.4085 18 0.6190 0.5446 0.4740 0.4149 0.3660 0.3314 0.3064 0.2918 0.2827 0.2839 0.2873 0.2990 0.3134 0.3356 0.3635 0.3979 0.4349 0.4763 0.5175 0.5537 0.5798 0.6032 0.6144 0.6117 0.5956 0.5626 0.5278 0.4884 0.4533 0.4161 19 0.6430 0.5640 0.4885 0.4229 0.3720 0.3330 0.3063 0.2879 0.2792 0.2788 0.2824 0.2926 0.3066 0.3299 0.3579 0.3898 0.4256 0.4664 0.5065 0.5427 0.5693 0.5930 0.6087 0.6097 0.5953 0.5711 0.5390 0.5002 0.4674 0.4263 20 0.6588 0.5763 0.4979 0.4307 0.3763 0.3346 0.3061 0.2867 0.2778 0.2737 0.2785 0.2878 0.3040 0.3256 0.3531 0.3853 0.4191 0.4590 0.4981 0.5340 0.5668 0.5887 0.6067 0.6084 0.6014 0.5771 0.5469 0.5111 0.4767 0.4357 ***************************************************************************************************************************** RESIDUAL MATRIX FOR 20 SOLUTIONS AND 30 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 1 -0.0008 -0.0016 -0.0009 -0.0009 -0.0006 -0.0011 0.0006 0.0003 -0.0005 -0.0010 0.0001 0.0001 0.0007 0.0005 0.0000 0.0004 0.0003 0.0003 0.0008 -0.0014 -0.0009 -0.0011 0.0014 -0.0002 -0.0014 -0.0012 0.0000 -0.0005 0.0000 -0.0018 2 -0.0003 -0.0009 0.0009 0.0000 -0.0015 -0.0017 0.0005 0.0002 -0.0001 0.0000 0.0006 -0.0006 0.0010 0.0003 0.0019 -0.0005 0.0008 0.0001 0.0011 -0.0004 0.0007 0.0025 -0.0003 -0.0020 0.0004 0.0008 -0.0017 -0.0004 -0.0003 0.0018 3 0.0003 0.0017 -0.0008 0.0019 0.0003 0.0008 -0.0012 0.0002 0.0001 0.0000 -0.0001 0.0003 -0.0007 -0.0004 -0.0007 0.0011 0.0001 0.0009 -0.0008 0.0002 0.0010 -0.0005 -0.0023 -0.0001 -0.0012 -0.0005 0.0006 0.0004 0.0005 -0.0009 4 0.0006 0.0006 0.0008 0.0007 0.0005 0.0014 0.0005 -0.0004 0.0000 0.0006 -0.0004 0.0005 -0.0009 0.0000 -0.0003 0.0000 0.0007 0.0005 0.0000 0.0005 -0.0012 0.0018 0.0010 -0.0005 0.0001 0.0000 -0.0003 0.0018 0.0006 0.0002 5 0.0000 0.0008 -0.0002 0.0009 -0.0002 0.0012 -0.0001 0.0001 -0.0002 -0.0008 0.0000 0.0000 -0.0002 0.0005 -0.0003 0.0008 -0.0005 0.0006 -0.0007 -0.0005 0.0016 0.0011 0.0029 0.0011 0.0000 0.0000 0.0003 0.0004 0.0002 0.0002 6 0.0009 -0.0015 0.0000 0.0003 0.0005 -0.0004 -0.0003 -0.0004 0.0012 -0.0002 -0.0002 -0.0003 -0.0006 -0.0007 0.0003 0.0008 -0.0004 -0.0007 0.0007 0.0000 0.0007 0.0000 -0.0015 0.0017 0.0008 -0.0002 -0.0008 0.0001 -0.0006 -0.0001 7 -0.0005 0.0004 -0.0007 -0.0013 -0.0008 -0.0003 -0.0009 -0.0001 -0.0006 -0.0001 -0.0015 -0.0008 -0.0007 -0.0005 -0.0019 -0.0022 -0.0009 -0.0010 -0.0017 -0.0009 -0.0014 -0.0015 -0.0030 0.0015 -0.0004 0.0006 0.0002 -0.0005 -0.0009 0.0008 8 0.0004 -0.0002 0.0003 -0.0002 0.0006 0.0005 0.0000 -0.0004 -0.0007 0.0005 0.0002 0.0013 0.0004 0.0001 0.0002 -0.0009 0.0003 0.0006 -0.0005 -0.0003 -0.0001 0.0003 -0.0006 -0.0003 0.0000 0.0000 0.0007 0.0009 0.0000 0.0018 9 -0.0001 -0.0003 0.0007 -0.0002 0.0003 -0.0008 0.0013 0.0001 -0.0003 -0.0001 0.0006 -0.0013 0.0005 -0.0005 0.0005 0.0006 -0.0005 -0.0006 0.0003 -0.0003 -0.0015 -0.0008 0.0000 0.0003 0.0005 0.0004 -0.0005 0.0001 -0.0002 -0.0002 10 0.0000 0.0011 -0.0007 -0.0008 -0.0002 0.0000 -0.0007 -0.0005 0.0001 -0.0001 -0.0002 0.0010 0.0011 -0.0012 -0.0001 -0.0014 -0.0008 -0.0005 -0.0001 0.0011 0.0006 -0.0020 0.0015 0.0000 -0.0006 -0.0010 0.0008 -0.0024 0.0005 -0.0006 11 -0.0003 -0.0011 0.0005 -0.0005 0.0008 0.0002 0.0001 0.0006 0.0010 0.0000 0.0009 0.0003 0.0006 0.0004 0.0002 0.0001 0.0006 -0.0010 0.0011 0.0013 -0.0008 -0.0001 -0.0006 -0.0020 0.0012 -0.0001 0.0011 0.0003 0.0009 -0.0016 12 -0.0007 0.0004 -0.0003 -0.0004 0.0002 0.0006 -0.0002 0.0004 -0.0002 0.0017 -0.0003 0.0005 -0.0015 0.0015 0.0002 0.0011 -0.0003 0.0001 -0.0005 0.0006 0.0010 -0.0004 0.0003 0.0001 0.0008 0.0007 -0.0001 -0.0014 -0.0006 -0.0005 13 0.0001 0.0004 0.0005 -0.0009 -0.0003 0.0000 0.0002 0.0000 0.0005 0.0007 0.0000 -0.0002 0.0002 -0.0006 0.0001 -0.0002 0.0004 0.0003 -0.0007 0.0009 0.0000 -0.0012 0.0017 0.0000 0.0012 0.0006 0.0017 -0.0012 0.0000 0.0006 14 -0.0001 0.0005 -0.0007 -0.0001 -0.0001 -0.0001 0.0005 -0.0005 0.0005 0.0000 0.0005 -0.0001 0.0002 0.0007 0.0008 0.0003 0.0002 -0.0005 0.0012 -0.0003 -0.0007 0.0004 0.0004 0.0006 0.0011 0.0006 -0.0013 0.0024 -0.0010 0.0005 15 -0.0005 -0.0002 -0.0005 0.0001 0.0004 -0.0004 -0.0002 0.0013 -0.0008 0.0005 -0.0010 -0.0010 -0.0011 0.0012 -0.0010 -0.0007 -0.0010 0.0011 -0.0004 0.0009 0.0006 -0.0008 0.0008 -0.0005 -0.0003 -0.0003 -0.0017 -0.0007 0.0009 0.0004 16 0.0003 0.0002 0.0008 0.0006 0.0011 0.0003 0.0000 -0.0006 -0.0003 -0.0007 0.0010 -0.0001 0.0000 0.0003 -0.0002 0.0007 0.0004 0.0002 0.0010 0.0016 -0.0001 0.0014 -0.0017 -0.0004 0.0000 0.0005 0.0021 0.0006 0.0010 0.0007 17 0.0001 0.0006 0.0006 0.0013 0.0001 0.0000 0.0001 0.0003 0.0005 -0.0002 0.0010 0.0001 0.0009 -0.0006 0.0001 0.0009 0.0007 -0.0014 0.0001 -0.0012 0.0004 0.0017 0.0002 0.0012 -0.0011 -0.0008 -0.0006 0.0006 -0.0015 -0.0023 18 0.0016 0.0004 0.0003 -0.0005 0.0003 -0.0003 0.0003 -0.0009 0.0006 -0.0009 0.0002 -0.0003 0.0003 0.0001 0.0011 0.0000 -0.0002 0.0005 -0.0003 -0.0006 0.0010 -0.0019 0.0000 -0.0008 -0.0018 0.0000 -0.0007 -0.0009 0.0000 -0.0015 19 0.0000 -0.0006 -0.0002 0.0009 -0.0004 0.0002 -0.0002 0.0004 0.0002 -0.0009 -0.0008 -0.0001 0.0007 -0.0006 -0.0004 0.0000 -0.0002 0.0000 -0.0007 -0.0012 0.0016 0.0008 0.0005 -0.0001 0.0022 0.0000 0.0000 0.0011 0.0002 0.0015 20 -0.0010 -0.0007 -0.0006 -0.0008 -0.0012 -0.0001 -0.0003 -0.0002 -0.0010 0.0009 -0.0006 0.0008 -0.0009 -0.0005 -0.0003 -0.0008 0.0001 0.0005 0.0002 -0.0001 -0.0025 0.0001 -0.0008 0.0003 -0.0014 -0.0003 0.0001 -0.0007 0.0003 0.0008 ***************************************************************************************************************************** STATISTICAL ANALYSIS OF RESIDUALS - - - EACH SPECTRUM HAS 29 DEGREES OF FREEDOM SOLN. ARITH. MEAN MEAN DEVIAT. STAND. DEV. VARIANCE SKEWNESS CURTOSIS ERROR SQ.SUM RFACTOR 1 -3.44261D-04 7.04560D-04 8.77429D-04 7.69882D-07 -1.01856D+00 2.19389D+00 2.23266D-05 1.88596D-03 2 1.02312D-04 8.10085D-04 1.06360D-03 1.13124D-06 3.11129D-01 2.83036D+00 3.28059D-05 2.28873D-03 3 1.09786D-05 6.80039D-04 8.84276D-04 7.81943D-07 -1.24317D-01 3.20631D+00 2.26764D-05 1.90241D-03 4 3.16173D-04 5.93792D-04 7.71703D-04 5.95526D-07 1.15515D+00 3.04311D+00 1.72703D-05 1.66172D-03 5 2.97290D-04 5.44081D-04 8.20719D-04 6.73580D-07 2.11203D+00 6.45430D+00 1.95338D-05 1.76787D-03 6 -1.90820D-05 5.63829D-04 7.33500D-04 5.38022D-07 8.42226D-02 3.03148D+00 1.56026D-05 1.57946D-03 7 -7.13080D-04 9.53129D-04 1.16730D-03 1.36258D-06 -1.34122D+00 2.76545D+00 3.95148D-05 2.51003D-03 8 1.62567D-04 4.45055D-04 6.01830D-04 3.62199D-07 1.33837D+00 4.26598D+00 1.05038D-05 1.29666D-03 9 -7.29824D-05 4.86309D-04 6.06493D-04 3.67833D-07 -5.69148D-01 2.92442D+00 1.06672D-05 1.30637D-03 10 -2.07650D-04 7.20314D-04 9.39062D-04 8.81837D-07 -8.58446D-01 2.99895D+00 2.55733D-05 2.02270D-03 11 1.41360D-04 6.79998D-04 8.47336D-04 7.17978D-07 -2.61960D-01 2.44454D+00 2.08214D-05 1.82634D-03 12 9.12971D-05 5.87390D-04 7.48465D-04 5.60201D-07 4.07062D-01 2.99619D+00 1.62458D-05 1.61286D-03 13 1.70465D-04 5.26854D-04 7.27241D-04 5.28880D-07 8.38039D-01 3.30075D+00 1.53375D-05 1.56647D-03 14 1.97778D-04 5.60073D-04 7.48641D-04 5.60463D-07 1.18876D+00 4.60766D+00 1.62534D-05 1.61061D-03 15 -1.62858D-04 7.08141D-04 8.13230D-04 6.61343D-07 -3.13496D-01 1.87699D+00 1.91789D-05 1.74659D-03 16 3.57677D-04 6.33061D-04 8.41705D-04 7.08468D-07 9.66769D-01 3.18063D+00 2.05456D-05 1.80797D-03 17 7.12529D-05 7.13844D-04 9.22445D-04 8.50905D-07 -3.97798D-01 2.80315D+00 2.46762D-05 1.97664D-03 18 -1.66539D-04 6.11447D-04 8.15107D-04 6.64399D-07 -7.95600D-01 3.05946D+00 1.92676D-05 1.74297D-03 19 1.29109D-04 5.54276D-04 7.80785D-04 6.09626D-07 1.28049D+00 3.91165D+00 1.76792D-05 1.66619D-03 20 -3.61808D-04 6.32554D-04 8.20186D-04 6.72705D-07 -1.51734D+00 3.96826D+00 1.95084D-05 1.74445D-03 ***************************************************************************************************************************** 600 2.03541D-17 6.35442D-04 8.67886D-04 7.53226D-07 -8.87086D-02 3.20610D+00 4.05989D-04 1.75371D-03 ***************************************************************************************************************************** 1 CONCENTRATION MATRIX Q(NUMPH,NSPECIES) FREE M1 FREE M2 FREE L1 FREE L2 SOLN. 1 0.0000E-01 0.0000E-01 7.9022E-07 0.0000E-01 SOLN. 2 0.0000E-01 0.0000E-01 1.1788E-06 0.0000E-01 SOLN. 3 0.0000E-01 0.0000E-01 1.6234E-06 0.0000E-01 SOLN. 4 0.0000E-01 0.0000E-01 2.1220E-06 0.0000E-01 SOLN. 5 0.0000E-01 0.0000E-01 2.7099E-06 0.0000E-01 SOLN. 6 0.0000E-01 0.0000E-01 4.2259E-06 0.0000E-01 SOLN. 7 0.0000E-01 0.0000E-01 5.3362E-06 0.0000E-01 SOLN. 8 0.0000E-01 0.0000E-01 5.8798E-06 0.0000E-01 SOLN. 9 0.0000E-01 0.0000E-01 7.0503E-06 0.0000E-01 SOLN. 10 0.0000E-01 0.0000E-01 8.4730E-06 0.0000E-01 SOLN. 11 0.0000E-01 0.0000E-01 1.2417E-05 0.0000E-01 SOLN. 12 0.0000E-01 0.0000E-01 1.4983E-05 0.0000E-01 SOLN. 13 0.0000E-01 0.0000E-01 1.8012E-05 0.0000E-01 SOLN. 14 0.0000E-01 0.0000E-01 2.1708E-05 0.0000E-01 SOLN. 15 0.0000E-01 0.0000E-01 2.3829E-05 0.0000E-01 SOLN. 16 0.0000E-01 0.0000E-01 2.5801E-05 0.0000E-01 SOLN. 17 0.0000E-01 0.0000E-01 2.8673E-05 0.0000E-01 SOLN. 18 0.0000E-01 0.0000E-01 3.0939E-05 0.0000E-01 SOLN. 19 0.0000E-01 0.0000E-01 3.4466E-05 0.0000E-01 SOLN. 20 0.0000E-01 0.0000E-01 3.6798E-05 0.0000E-01 NSPECIES 1 SOLN. 1 3.9210E-05 SOLN. 2 3.8821E-05 SOLN. 3 3.8377E-05 SOLN. 4 3.7878E-05 SOLN. 5 3.7290E-05 SOLN. 6 3.5774E-05 SOLN. 7 3.4664E-05 SOLN. 8 3.4120E-05 SOLN. 9 3.2950E-05 SOLN. 10 3.1527E-05 SOLN. 11 2.7583E-05 SOLN. 12 2.5017E-05 SOLN. 13 2.1988E-05 SOLN. 14 1.8292E-05 SOLN. 15 1.6171E-05 SOLN. 16 1.4199E-05 SOLN. 17 1.1327E-05 SOLN. 18 9.0606E-06 SOLN. 19 5.5340E-06 SOLN. 20 3.2023E-06 MOLAR ABSORPTIVITIES OF INDIVIDUAL SPECIES CALCULATED BY PROGRAM USING MULTIPLE REGRESSION ALGORITHM. HEADING 1#REFERS TO THE SPECIES rasa(1)H(1) HEADING 2#REFERS TO THE SPECIES rasa WAVELENGTH 1 2 230.40 1.0609D+04 1.6952D+04 232.80 9.5893D+03 1.4807D+04 235.20 8.8233D+03 1.2748D+04 237.60 8.3260D+03 1.0957D+04 240.00 8.0007D+03 9.4972D+03 242.40 7.8209D+03 8.4118D+03 244.80 7.7804D+03 7.6337D+03 247.20 7.8306D+03 7.1064D+03 249.60 7.9414D+03 6.8307D+03 252.00 8.1797D+03 6.7511D+03 254.40 8.4661D+03 6.8136D+03 256.80 8.8193D+03 7.0730D+03 259.20 9.2362D+03 7.4330D+03 261.60 9.7999D+03 7.9821D+03 264.00 1.0658D+04 8.6605D+03 266.40 1.1725D+04 9.4273D+03 268.80 1.2902D+04 1.0270D+04 271.20 1.4193D+04 1.1253D+04 273.60 1.5431D+04 1.2197D+04 276.00 1.6368D+04 1.3085D+04 278.40 1.6690D+04 1.3884D+04 280.80 1.6681D+04 1.4549D+04 283.20 1.6490D+04 1.5030D+04 285.60 1.5582D+04 1.5183D+04 288.00 1.4040D+04 1.5083D+04 290.40 1.2186D+04 1.4613D+04 292.80 1.0563D+04 1.3944D+04 295.20 9.1567D+03 1.3073D+04 297.60 8.1967D+03 1.2250D+04 300.00 7.4788D+03 1.1212D+04 1Titrace Zuzka Azathioprin 6 STANDARD DEVN. OF CALCULATED MOLAR ABSORPTIVITIES WAVELENGTH 1 2 230.40 5.3935D+00 8.1814D+00 232.80 7.8577D+00 1.1919D+01 235.20 5.5508D+00 8.4199D+00 237.60 7.4601D+00 1.1316D+01 240.00 5.9445D+00 9.0171D+00 242.40 6.5263D+00 9.8997D+00 244.80 4.9307D+00 7.4793D+00 247.20 4.5939D+00 6.9684D+00 249.60 5.4059D+00 8.2001D+00 252.00 6.2492D+00 9.4793D+00 254.40 5.9683D+00 9.0532D+00 256.80 5.7489D+00 8.7204D+00 259.20 7.0089D+00 1.0632D+01 261.60 6.1223D+00 9.2869D+00 264.00 6.9290D+00 1.0510D+01 266.40 7.8251D+00 1.1870D+01 268.80 4.9831D+00 7.5588D+00 271.20 6.1270D+00 9.2940D+00 273.60 7.1880D+00 1.0903D+01 276.00 7.7635D+00 1.1776D+01 278.40 1.0068D+01 1.5271D+01 280.80 1.1458D+01 1.7380D+01 283.20 1.2811D+01 1.9433D+01 285.60 8.7114D+00 1.3214D+01 288.00 9.4617D+00 1.4352D+01 290.40 5.1506D+00 7.8128D+00 292.80 9.2508D+00 1.4032D+01 295.20 1.0036D+01 1.5224D+01 297.60 6.0058D+00 9.1101D+00 300.00 1.0590D+01 1.6064D+01 1Titrace Zuzka Azathioprin 6 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 rasa CHARACTER 1 IS USED TO REPRESENT THE SPECIES rasa(1)H(1) 1 COMPARISON SPECTRA NUMBER 1 RESIDUAL 230.40 * 1S *-7.6127D-04 232.80 * 1S *-1.6318D-03 235.20 * 1S *-8.6841D-04 237.60 * 1S *-8.6945D-04 240.00 * S *-5.5342D-04 242.40 * + + *E + + + + + + + *-1.0613D-03 244.80 * S * 5.6412D-04 247.20 * S * 2.7434D-04 249.60 * 1S *-5.3665D-04 252.00 * S *-9.5335D-04 254.40 * S * 1.1570D-04 256.80 * S * 5.0655D-05 259.20 * S * 7.4193D-04 261.60 * S * 5.1349D-04 264.00 * 1S * 3.1563D-07 266.40 * + + + 1S + + + + + + * 3.6288D-04 268.80 * S * 2.5480D-04 271.20 * 1S * 3.0095D-04 273.60 * 1S * 7.8451D-04 276.00 * S *-1.4031D-03 278.40 * 1S *-8.5556D-04 280.80 * 1S *-1.1342D-03 283.20 * 1S * 1.3641D-03 285.60 * 1S *-1.8277D-04 288.00 * 1S *-1.3973D-03 290.40 * + + + S + + + + + + *-1.2425D-03 292.80 * 1S * 2.9164D-05 295.20 * 1S *-4.9422D-04 297.60 * 1S * 4.7483D-05 300.00 * 1S *-1.7871D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 1 = 8.7743D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 230.400 0.000 0.000 3.120 0.000 96.880 232.800 0.000 0.000 3.018 0.000 96.982 235.200 0.000 0.000 2.829 0.000 97.171 237.600 0.000 0.000 2.584 0.000 97.416 240.000 0.000 0.000 2.336 0.000 97.664 242.400 0.000 0.000 2.122 0.000 97.878 244.800 0.000 0.000 1.939 0.000 98.061 247.200 0.000 0.000 1.796 0.000 98.204 249.600 0.000 0.000 1.704 0.000 98.296 252.000 0.000 0.000 1.636 0.000 98.364 254.400 0.000 0.000 1.596 0.000 98.404 256.800 0.000 0.000 1.591 0.000 98.409 259.200 0.000 0.000 1.596 0.000 98.404 261.600 0.000 0.000 1.615 0.000 98.385 264.000 0.000 0.000 1.611 0.000 98.389 266.400 0.000 0.000 1.595 0.000 98.405 268.800 0.000 0.000 1.579 0.000 98.421 271.200 0.000 0.000 1.573 0.000 98.427 273.600 0.000 0.000 1.568 0.000 98.432 276.000 0.000 0.000 1.586 0.000 98.414 278.400 0.000 0.000 1.649 0.000 98.351 280.800 0.000 0.000 1.727 0.000 98.273 283.200 0.000 0.000 1.804 0.000 98.196 285.600 0.000 0.000 1.926 0.000 98.074 288.000 0.000 0.000 2.119 0.000 97.881 290.400 0.000 0.000 2.360 0.000 97.640 292.800 0.000 0.000 2.592 0.000 97.408 295.200 0.000 0.000 2.797 0.000 97.203 297.600 0.000 0.000 2.924 0.000 97.076 300.000 0.000 0.000 2.933 0.000 97.067 1 COMPARISON SPECTRA NUMBER 2 RESIDUAL 230.40 *L 1S *-3.3072D-04 232.80 *L 1S *-8.7456D-04 235.20 *L 1S * 8.5050D-04 237.60 * 1S *-2.9295D-05 240.00 * 1S *-1.5100D-03 242.40 * + + *E + + + + + + + *-1.6807D-03 244.80 * S * 5.0611D-04 247.20 * S * 1.9496D-04 249.60 * 1S *-1.1218D-04 252.00 * S * 3.4602D-05 254.40 * S * 5.7363D-04 256.80 * S *-5.7185D-04 259.20 * S * 1.0463D-03 261.60 * 1S * 2.6218D-04 264.00 * *T * 1.8521D-03 266.40 * + + + 1S + + + + + + *-4.8270D-04 268.80 * 1S * 8.2017D-04 271.20 * 1S * 1.3676D-04 273.60 *L 1S * 1.1251D-03 276.00 *L 1S *-3.6750D-04 278.40 *L 1S * 7.2310D-04 280.80 *L 1S * 2.4926D-03 283.20 *L 1 S *-2.6720D-04 285.60 *L 1S *-1.9725D-03 288.00 *L 1 S * 3.8596D-04 290.40 *L + + + 1S + + + + + + * 8.4042D-04 292.80 *L 1S *-1.7461D-03 295.20 *L 1S *-3.5860D-04 297.60 *L 1S *-3.1268D-04 300.00 * 1S * 1.8414D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 2 = 1.0636D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 230.400 0.000 0.000 4.627 0.000 95.373 232.800 0.000 0.000 4.479 0.000 95.521 235.200 0.000 0.000 4.203 0.000 95.797 237.600 0.000 0.000 3.842 0.000 96.158 240.000 0.000 0.000 3.479 0.000 96.521 242.400 0.000 0.000 3.162 0.000 96.838 244.800 0.000 0.000 2.893 0.000 97.107 247.200 0.000 0.000 2.682 0.000 97.318 249.600 0.000 0.000 2.545 0.000 97.455 252.000 0.000 0.000 2.445 0.000 97.555 254.400 0.000 0.000 2.385 0.000 97.615 256.800 0.000 0.000 2.377 0.000 97.623 259.200 0.000 0.000 2.385 0.000 97.615 261.600 0.000 0.000 2.413 0.000 97.587 264.000 0.000 0.000 2.408 0.000 97.592 266.400 0.000 0.000 2.383 0.000 97.617 268.800 0.000 0.000 2.360 0.000 97.640 271.200 0.000 0.000 2.351 0.000 97.649 273.600 0.000 0.000 2.344 0.000 97.656 276.000 0.000 0.000 2.370 0.000 97.630 278.400 0.000 0.000 2.464 0.000 97.536 280.800 0.000 0.000 2.580 0.000 97.420 283.200 0.000 0.000 2.693 0.000 97.307 285.600 0.000 0.000 2.874 0.000 97.126 288.000 0.000 0.000 3.159 0.000 96.841 290.400 0.000 0.000 3.513 0.000 96.487 292.800 0.000 0.000 3.854 0.000 96.146 295.200 0.000 0.000 4.155 0.000 95.845 297.600 0.000 0.000 4.341 0.000 95.659 300.000 0.000 0.000 4.354 0.000 95.646 1 COMPARISON SPECTRA NUMBER 3 RESIDUAL 230.40 * L 1 S * 2.8465D-04 232.80 *L 1 S * 1.6904D-03 235.20 *L 1 S *-7.5643D-04 237.60 *L 1S * 1.8824D-03 240.00 *L 1S * 2.7242D-04 242.40 *L + + *T + + + + + + + * 7.8002D-04 244.80 * 1S *-1.1621D-03 247.20 * S * 2.2695D-04 249.60 * 1S * 1.3798D-04 252.00 * S * 1.0425D-05 254.40 * 1S *-1.1914D-04 256.80 * 1S * 3.1669D-04 259.20 * 1S *-7.1540D-04 261.60 * 1S *-4.1110D-04 264.00 *L 1 S *-7.2512D-04 266.40 *L + + + 1 S + + + + + + * 1.0509D-03 268.80 *L 1S * 1.3590D-04 271.20 *L 1 S * 8.8167D-04 273.60 *L 1S *-8.0678D-04 276.00 *L 1S * 1.5999D-04 278.40 *L 1 S * 9.6535D-04 280.80 *L 1 S *-4.6224D-04 283.20 *L 1 S *-2.2734D-03 285.60 *L 1 S *-6.1640D-05 288.00 *L 1 S *-1.2303D-03 290.40 *L + + + 1 S + + + + + + *-4.5553D-04 292.80 *L 1 S * 6.3830D-04 295.20 *L 1 S * 4.0770D-04 297.60 *L 1S * 5.2353D-04 300.00 *L 1S *-8.5664D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 3 = 8.8428D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 230.400 0.000 0.000 6.331 0.000 93.669 232.800 0.000 0.000 6.131 0.000 93.869 235.200 0.000 0.000 5.760 0.000 94.240 237.600 0.000 0.000 5.273 0.000 94.727 240.000 0.000 0.000 4.781 0.000 95.219 242.400 0.000 0.000 4.352 0.000 95.648 244.800 0.000 0.000 3.985 0.000 96.015 247.200 0.000 0.000 3.697 0.000 96.303 249.600 0.000 0.000 3.511 0.000 96.489 252.000 0.000 0.000 3.374 0.000 96.626 254.400 0.000 0.000 3.292 0.000 96.708 256.800 0.000 0.000 3.281 0.000 96.719 259.200 0.000 0.000 3.292 0.000 96.708 261.600 0.000 0.000 3.331 0.000 96.669 264.000 0.000 0.000 3.323 0.000 96.677 266.400 0.000 0.000 3.289 0.000 96.711 268.800 0.000 0.000 3.258 0.000 96.742 271.200 0.000 0.000 3.245 0.000 96.755 273.600 0.000 0.000 3.235 0.000 96.765 276.000 0.000 0.000 3.271 0.000 96.729 278.400 0.000 0.000 3.399 0.000 96.601 280.800 0.000 0.000 3.558 0.000 96.442 283.200 0.000 0.000 3.712 0.000 96.288 285.600 0.000 0.000 3.959 0.000 96.041 288.000 0.000 0.000 4.347 0.000 95.653 290.400 0.000 0.000 4.828 0.000 95.172 292.800 0.000 0.000 5.289 0.000 94.711 295.200 0.000 0.000 5.695 0.000 94.305 297.600 0.000 0.000 5.946 0.000 94.054 300.000 0.000 0.000 5.964 0.000 94.036 1 COMPARISON SPECTRA NUMBER 4 RESIDUAL 230.40 * L 1 S * 6.4936D-04 232.80 * L 1 S * 6.3095D-04 235.20 *L 1 S * 7.7046D-04 237.60 *L 1S * 6.8914D-04 240.00 *L 1S * 5.4758D-04 242.40 *L + +1ET + + + + + + + * 1.4466D-03 244.80 *L 1S * 4.9369D-04 247.20 *L 1S *-4.1015D-04 249.60 *L 1S * 8.2074D-06 252.00 *L 1S * 6.3615D-04 254.40 *L 1S *-3.8009D-04 256.80 *L 1S * 4.6298D-04 259.20 *L 1S *-9.1445D-04 261.60 *L 1S *-3.0487D-05 264.00 *L 1S *-3.1219D-04 266.40 *L + + + 1 S + + + + + + * 2.4428D-05 268.80 *L 1 S * 7.3759D-04 271.20 *L 1 S * 4.9093D-04 273.60 *L 1 S * 3.8473D-06 276.00 * L 1 S * 5.4632D-04 278.40 * L 1 S *-1.2489D-03 280.80 * L 1 S * 1.8149D-03 283.20 * L 1 S * 1.0135D-03 285.60 * L 1 S *-5.3524D-04 288.00 * L 1 S * 1.2471D-04 290.40 * L + + + 1 S + + + + + + * 2.9499D-05 292.80 * L 1 S *-3.3280D-04 295.20 * L 1 S * 1.7744D-03 297.60 *L 1 S * 5.6149D-04 300.00 *L 1 S * 1.9277D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 4 = 7.7170D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 230.400 0.000 0.000 8.216 0.000 91.784 232.800 0.000 0.000 7.962 0.000 92.038 235.200 0.000 0.000 7.488 0.000 92.512 237.600 0.000 0.000 6.866 0.000 93.134 240.000 0.000 0.000 6.235 0.000 93.765 242.400 0.000 0.000 5.683 0.000 94.317 244.800 0.000 0.000 5.210 0.000 94.790 247.200 0.000 0.000 4.838 0.000 95.162 249.600 0.000 0.000 4.597 0.000 95.403 252.000 0.000 0.000 4.419 0.000 95.581 254.400 0.000 0.000 4.314 0.000 95.686 256.800 0.000 0.000 4.300 0.000 95.700 259.200 0.000 0.000 4.314 0.000 95.686 261.600 0.000 0.000 4.364 0.000 95.636 264.000 0.000 0.000 4.354 0.000 95.646 266.400 0.000 0.000 4.310 0.000 95.690 268.800 0.000 0.000 4.269 0.000 95.731 271.200 0.000 0.000 4.253 0.000 95.747 273.600 0.000 0.000 4.240 0.000 95.760 276.000 0.000 0.000 4.287 0.000 95.713 278.400 0.000 0.000 4.453 0.000 95.547 280.800 0.000 0.000 4.659 0.000 95.341 283.200 0.000 0.000 4.858 0.000 95.142 285.600 0.000 0.000 5.176 0.000 94.824 288.000 0.000 0.000 5.677 0.000 94.323 290.400 0.000 0.000 6.295 0.000 93.705 292.800 0.000 0.000 6.886 0.000 93.114 295.200 0.000 0.000 7.406 0.000 92.594 297.600 0.000 0.000 7.726 0.000 92.274 300.000 0.000 0.000 7.748 0.000 92.252 1 COMPARISON SPECTRA NUMBER 5 RESIDUAL 230.40 * L 1 S * 2.3447D-05 232.80 * L 1 S * 7.7740D-04 235.20 * L 1 S *-1.5021D-04 237.60 * L 1 S * 9.0776D-04 240.00 *L 1 S *-2.0863D-04 242.40 *L + +1ET + + + + + + + * 1.1940D-03 244.80 *L 1S *-1.3959D-04 247.20 *L 1S * 6.4088D-05 249.60 *L 1 S *-1.8474D-04 252.00 *L 1S *-7.7668D-04 254.40 *L 1S *-6.6055D-06 256.80 *L 1S *-1.6557D-06 259.20 *L 1S *-2.2651D-04 261.60 *L 1 S * 4.9381D-04 264.00 *L 1S *-3.4064D-04 266.40 *L + + + 1S + + + + + + * 7.8987D-04 268.80 * L 1 S *-5.0974D-04 271.20 * L 1 S * 5.6970D-04 273.60 * L 1 S *-6.8327D-04 276.00 * L 1 S *-4.5545D-04 278.40 * L 1 S * 1.5734D-03 280.80 * L 1 S * 1.1076D-03 283.20 * L 1 ET * 2.9081D-03 285.60 * L 1 S * 1.0866D-03 288.00 * L 1 S *-1.8143D-05 290.40 * L + + + 1 S + + + + + + * 3.7217D-05 292.80 * L 1 S * 3.1100D-04 295.20 * L 1 S * 3.7071D-04 297.60 * L 1 S * 1.9436D-04 300.00 * L 1 S * 2.1151D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 5 = 8.2072D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 230.400 0.000 0.000 10.404 0.000 89.596 232.800 0.000 0.000 10.089 0.000 89.911 235.200 0.000 0.000 9.502 0.000 90.498 237.600 0.000 0.000 8.728 0.000 91.272 240.000 0.000 0.000 7.941 0.000 92.059 242.400 0.000 0.000 7.249 0.000 92.751 244.800 0.000 0.000 6.655 0.000 93.345 247.200 0.000 0.000 6.187 0.000 93.813 249.600 0.000 0.000 5.883 0.000 94.117 252.000 0.000 0.000 5.658 0.000 94.342 254.400 0.000 0.000 5.525 0.000 94.475 256.800 0.000 0.000 5.507 0.000 94.493 259.200 0.000 0.000 5.525 0.000 94.475 261.600 0.000 0.000 5.588 0.000 94.412 264.000 0.000 0.000 5.576 0.000 94.424 266.400 0.000 0.000 5.521 0.000 94.479 268.800 0.000 0.000 5.468 0.000 94.532 271.200 0.000 0.000 5.448 0.000 94.552 273.600 0.000 0.000 5.432 0.000 94.568 276.000 0.000 0.000 5.491 0.000 94.509 278.400 0.000 0.000 5.701 0.000 94.299 280.800 0.000 0.000 5.961 0.000 94.039 283.200 0.000 0.000 6.212 0.000 93.788 285.600 0.000 0.000 6.613 0.000 93.387 288.000 0.000 0.000 7.242 0.000 92.758 290.400 0.000 0.000 8.016 0.000 91.984 292.800 0.000 0.000 8.753 0.000 91.247 295.200 0.000 0.000 9.400 0.000 90.600 297.600 0.000 0.000 9.797 0.000 90.203 300.000 0.000 0.000 9.824 0.000 90.176 1 COMPARISON SPECTRA NUMBER 6 RESIDUAL 230.40 * L 1 S * 8.5015D-04 232.80 * L 1 S *-1.5072D-03 235.20 * L 1 S * 3.6023D-05 237.60 * L 1 S * 2.7522D-04 240.00 * L 1 S * 5.3118D-04 242.40 * L + + S + + + + + + + *-3.9718D-04 244.80 * L 1 S *-2.7507D-04 247.20 * L 1 S *-3.5488D-04 249.60 * L 1 S * 1.2114D-03 252.00 * L 1 S *-2.3347D-04 254.40 * L 1 S *-1.6697D-04 256.80 * L 1 S *-3.1918D-04 259.20 * L 1 S *-5.8623D-04 261.60 * L 1 S *-6.8221D-04 264.00 * L 1 S * 2.5166D-04 266.40 * L + + + S + + + + + + * 8.3801D-04 268.80 * L 1 S *-3.5604D-04 271.20 * L 1 S *-6.8313D-04 273.60 * L 1 S * 7.2606D-04 276.00 * L 1 S * 2.9002D-05 278.40 * L 1 S * 7.4383D-04 280.80 * L 1 S * 4.9792D-05 283.20 * L 1 TE *-1.5426D-03 285.60 * L 1 S * 1.7497D-03 288.00 * L 1 S * 7.5906D-04 290.40 * L + + +1 S + + + + + + *-1.6251D-04 292.80 * L 1 S *-7.6679D-04 295.20 * L 1 S * 1.2009D-04 297.60 * L 1 S *-5.6460D-04 300.00 * L 1 S *-1.4560D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 6 = 7.3350D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 230.400 0.000 0.000 15.878 0.000 84.122 232.800 0.000 0.000 15.427 0.000 84.573 235.200 0.000 0.000 14.579 0.000 85.421 237.600 0.000 0.000 13.454 0.000 86.546 240.000 0.000 0.000 12.298 0.000 87.702 242.400 0.000 0.000 11.273 0.000 88.727 244.800 0.000 0.000 10.386 0.000 89.614 247.200 0.000 0.000 9.682 0.000 90.318 249.600 0.000 0.000 9.224 0.000 90.776 252.000 0.000 0.000 8.884 0.000 91.116 254.400 0.000 0.000 8.682 0.000 91.318 256.800 0.000 0.000 8.654 0.000 91.346 259.200 0.000 0.000 8.681 0.000 91.319 261.600 0.000 0.000 8.777 0.000 91.223 264.000 0.000 0.000 8.758 0.000 91.242 266.400 0.000 0.000 8.674 0.000 91.326 268.800 0.000 0.000 8.595 0.000 91.405 271.200 0.000 0.000 8.564 0.000 91.436 273.600 0.000 0.000 8.540 0.000 91.460 276.000 0.000 0.000 8.629 0.000 91.371 278.400 0.000 0.000 8.947 0.000 91.053 280.800 0.000 0.000 9.341 0.000 90.659 283.200 0.000 0.000 9.720 0.000 90.280 285.600 0.000 0.000 10.323 0.000 89.677 288.000 0.000 0.000 11.261 0.000 88.739 290.400 0.000 0.000 12.408 0.000 87.592 292.800 0.000 0.000 13.490 0.000 86.510 295.200 0.000 0.000 14.431 0.000 85.569 297.600 0.000 0.000 15.005 0.000 84.995 300.000 0.000 0.000 15.045 0.000 84.955 1 COMPARISON SPECTRA NUMBER 7 RESIDUAL 230.40 * L 1 S *-5.0131D-04 232.80 * L 1 S * 4.3184D-04 235.20 * L 1 S *-6.6249D-04 237.60 * L 1 S *-1.2979D-03 240.00 * L 1 S *-7.5631D-04 242.40 * L + 1+ S + + + + + + + *-3.1915D-04 244.80 * L 1 S *-8.7401D-04 247.20 * L 1 S *-9.3951D-05 249.60 * L 1 S *-6.3071D-04 252.00 * L 1 S *-1.4353D-04 254.40 * L 1 S *-1.5257D-03 256.80 * L 1 S *-8.0703D-04 259.20 * L 1 S *-6.5919D-04 261.60 * L 1 S *-5.3550D-04 264.00 * L 1 S *-1.8613D-03 266.40 * L + + 1+ S + + + + + + *-2.2146D-03 268.80 * L 1 S *-8.8123D-04 271.20 * L 1 S *-9.9896D-04 273.60 * L 1 TE *-1.7323D-03 276.00 * L 1 S *-8.7305D-04 278.40 * L 1 S *-1.4199D-03 280.80 * L 1 S *-1.4650D-03 283.20 * L 1 TE *-2.9558D-03 285.60 * L 1 S * 1.4885D-03 288.00 * L 1 S *-3.8199D-04 290.40 * L + + + S + + + + + + * 6.2891D-04 292.80 * L 1 S * 2.0326D-04 295.20 * L 1 S *-4.9883D-04 297.60 * L 1 S *-9.0344D-04 300.00 * L 1 S * 8.4826D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 7 = 1.1673D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 230.400 0.000 0.000 19.742 0.000 80.258 232.800 0.000 0.000 19.205 0.000 80.795 235.200 0.000 0.000 18.195 0.000 81.805 237.600 0.000 0.000 16.846 0.000 83.154 240.000 0.000 0.000 15.450 0.000 84.550 242.400 0.000 0.000 14.205 0.000 85.795 244.800 0.000 0.000 13.122 0.000 86.878 247.200 0.000 0.000 12.258 0.000 87.742 249.600 0.000 0.000 11.693 0.000 88.307 252.000 0.000 0.000 11.273 0.000 88.727 254.400 0.000 0.000 11.024 0.000 88.976 256.800 0.000 0.000 10.989 0.000 89.011 259.200 0.000 0.000 11.023 0.000 88.977 261.600 0.000 0.000 11.142 0.000 88.858 264.000 0.000 0.000 11.118 0.000 88.882 266.400 0.000 0.000 11.014 0.000 88.986 268.800 0.000 0.000 10.916 0.000 89.084 271.200 0.000 0.000 10.878 0.000 89.122 273.600 0.000 0.000 10.848 0.000 89.152 276.000 0.000 0.000 10.958 0.000 89.042 278.400 0.000 0.000 11.352 0.000 88.648 280.800 0.000 0.000 11.837 0.000 88.163 283.200 0.000 0.000 12.305 0.000 87.695 285.600 0.000 0.000 13.044 0.000 86.956 288.000 0.000 0.000 14.191 0.000 85.809 290.400 0.000 0.000 15.583 0.000 84.417 292.800 0.000 0.000 16.890 0.000 83.110 295.200 0.000 0.000 18.018 0.000 81.982 297.600 0.000 0.000 18.703 0.000 81.297 300.000 0.000 0.000 18.751 0.000 81.249 1 COMPARISON SPECTRA NUMBER 8 RESIDUAL 230.40 * L 1 S * 4.3221D-04 232.80 * L 1 S *-1.8950D-04 235.20 * L 1 S * 3.3925D-04 237.60 * L 1 S *-1.8869D-04 240.00 * L 1 S * 5.7328D-04 242.40 * L + 1+ S + + + + + + + * 4.8009D-04 244.80 * L 1 S * 6.2117D-06 247.20 * L 1 S *-4.0668D-04 249.60 * L 1 S *-6.8753D-04 252.00 * L 1 S * 4.8482D-04 254.40 * L 1 S * 1.7587D-04 256.80 * L 1 S * 1.2766D-03 259.20 * L 1 S * 3.7150D-04 261.60 * L 1 S * 8.1197D-05 264.00 * L 1 S * 2.3059D-04 266.40 * L + + 1+ S + + + + + + *-9.2851D-04 268.80 * L 1 S * 3.0886D-04 271.20 * L 1 S * 5.9184D-04 273.60 * L 1 S *-4.9336D-04 276.00 * L 1 S *-3.2702D-04 278.40 * L 1 S *-8.8508D-05 280.80 * L 1 ET * 3.4509D-04 283.20 * L 1 S *-6.0864D-04 285.60 * L 1 S *-2.8908D-04 288.00 * L 1 S *-2.5974D-05 290.40 * L + + + S + + + + + + * 1.4280D-05 292.80 * L 1 S * 6.6950D-04 295.20 * L 1 S * 9.1029D-04 297.60 * L 1 S *-3.8483D-06 300.00 * L 1 S * 1.8229D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 8 = 6.0183D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 230.400 0.000 0.000 21.591 0.000 78.409 232.800 0.000 0.000 21.017 0.000 78.983 235.200 0.000 0.000 19.935 0.000 80.065 237.600 0.000 0.000 18.486 0.000 81.514 240.000 0.000 0.000 16.982 0.000 83.018 242.400 0.000 0.000 15.637 0.000 84.363 244.800 0.000 0.000 14.462 0.000 85.538 247.200 0.000 0.000 13.524 0.000 86.476 249.600 0.000 0.000 12.909 0.000 87.091 252.000 0.000 0.000 12.452 0.000 87.548 254.400 0.000 0.000 12.180 0.000 87.820 256.800 0.000 0.000 12.142 0.000 87.858 259.200 0.000 0.000 12.179 0.000 87.821 261.600 0.000 0.000 12.308 0.000 87.692 264.000 0.000 0.000 12.283 0.000 87.717 266.400 0.000 0.000 12.170 0.000 87.830 268.800 0.000 0.000 12.063 0.000 87.937 271.200 0.000 0.000 12.021 0.000 87.979 273.600 0.000 0.000 11.988 0.000 88.012 276.000 0.000 0.000 12.109 0.000 87.891 278.400 0.000 0.000 12.538 0.000 87.462 280.800 0.000 0.000 13.067 0.000 86.933 283.200 0.000 0.000 13.575 0.000 86.425 285.600 0.000 0.000 14.378 0.000 85.622 288.000 0.000 0.000 15.621 0.000 84.379 290.400 0.000 0.000 17.126 0.000 82.874 292.800 0.000 0.000 18.533 0.000 81.467 295.200 0.000 0.000 19.745 0.000 80.255 297.600 0.000 0.000 20.480 0.000 79.520 300.000 0.000 0.000 20.531 0.000 79.469 1 COMPARISON SPECTRA NUMBER 9 RESIDUAL 230.40 * L 1 S *-1.3047D-04 232.80 * L 1 S *-3.4846D-04 235.20 * L 1 S * 7.2296D-04 237.60 * L 1 S *-2.4750D-04 240.00 * L 1 S * 3.2486D-04 242.40 * L + 1 + S + + + + + + + *-8.2432D-04 244.80 * L 1 S * 1.2544D-03 247.20 * L 1 S * 1.3166D-04 249.60 * L 1 S *-2.8249D-04 252.00 * L 1 S *-1.4522D-04 254.40 * L 1 S * 5.5067D-04 256.80 * L 1 TE *-1.2624D-03 259.20 * L 1 S * 4.5101D-04 261.60 * L 1 S *-4.7151D-04 264.00 * L 1 S * 5.1936D-04 266.40 * L + + 1 + S + + + + + + * 5.6764D-04 268.80 * L 1 S *-5.2775D-04 271.20 * L 1 S *-6.4393D-04 273.60 * L 1 S * 2.8467D-04 276.00 * L 1 S *-3.2703D-04 278.40 * L 1 S *-1.4551D-03 280.80 * L 1 S *-7.7297D-04 283.20 * L 1 S * 3.4303D-05 285.60 * L 1 S * 2.8871D-04 288.00 * L 1 S * 5.3075D-04 290.40 * L + + 1+ ET + + + + + + * 4.4376D-04 292.80 * L 1 S *-5.4895D-04 295.20 * L 1 S * 9.5088D-05 297.60 * L 1 S *-2.4173D-04 300.00 * L 1 S *-1.5956D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 9 = 6.0649D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 230.400 0.000 0.000 25.479 0.000 74.521 232.800 0.000 0.000 24.834 0.000 75.166 235.200 0.000 0.000 23.615 0.000 76.385 237.600 0.000 0.000 21.971 0.000 78.029 240.000 0.000 0.000 20.255 0.000 79.745 242.400 0.000 0.000 18.708 0.000 81.292 244.800 0.000 0.000 17.351 0.000 82.649 247.200 0.000 0.000 16.261 0.000 83.739 249.600 0.000 0.000 15.544 0.000 84.456 252.000 0.000 0.000 15.009 0.000 84.991 254.400 0.000 0.000 14.691 0.000 85.309 256.800 0.000 0.000 14.647 0.000 85.353 259.200 0.000 0.000 14.690 0.000 85.310 261.600 0.000 0.000 14.841 0.000 85.159 264.000 0.000 0.000 14.811 0.000 85.189 266.400 0.000 0.000 14.679 0.000 85.321 268.800 0.000 0.000 14.553 0.000 85.447 271.200 0.000 0.000 14.504 0.000 85.496 273.600 0.000 0.000 14.466 0.000 85.534 276.000 0.000 0.000 14.607 0.000 85.393 278.400 0.000 0.000 15.110 0.000 84.890 280.800 0.000 0.000 15.728 0.000 84.272 283.200 0.000 0.000 16.320 0.000 83.680 285.600 0.000 0.000 17.253 0.000 82.747 288.000 0.000 0.000 18.690 0.000 81.310 290.400 0.000 0.000 20.419 0.000 79.581 292.800 0.000 0.000 22.025 0.000 77.975 295.200 0.000 0.000 23.400 0.000 76.600 297.600 0.000 0.000 24.230 0.000 75.770 300.000 0.000 0.000 24.287 0.000 75.713 1 COMPARISON SPECTRA NUMBER 10 RESIDUAL 230.40 * L 1 S *-4.2867D-05 232.80 * L 1 S * 1.0659D-03 235.20 * L 1 S *-7.4317D-04 237.60 * L 1 S *-7.8061D-04 240.00 * L 1 S *-2.3502D-04 242.40 * L + 1 + S + + + + + + + * 3.3836D-07 244.80 * L 1 S *-6.9734D-04 247.20 * L 1 S *-5.3471D-04 249.60 * L 1 S * 7.0336D-05 252.00 * L 1 S *-1.2566D-04 254.40 * L 1 S *-1.6144D-04 256.80 * L 1 S * 1.0021D-03 259.20 * L 1 S * 1.0676D-03 261.60 * L 1 S *-1.1778D-03 264.00 * L 1 S *-1.1486D-04 266.40 * L + + 1 + TE + + + + + + *-1.3708D-03 268.80 * L 1 S *-7.6836D-04 271.20 * L 1 S *-4.6835D-04 273.60 * L 1 S *-5.1140D-05 276.00 * L 1 S * 1.0848D-03 278.40 * L 1 S * 5.9534D-04 280.80 * L 1 S *-2.0458D-03 283.20 * L 1 S * 1.4879D-03 285.60 * L 1 S *-2.8994D-05 288.00 * L 1 S *-6.2340D-04 290.40 * L+ + 1 + S + + + + + + *-9.9250D-04 292.80 * L 1 S * 7.8364D-04 295.20 * L 1 S *-2.3701D-03 297.60 * L 1 S * 5.3196D-04 300.00 * L 1 S *-5.8649D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 10 = 9.3906D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 230.400 0.000 0.000 30.043 0.000 69.957 232.800 0.000 0.000 29.328 0.000 70.672 235.200 0.000 0.000 27.970 0.000 72.030 237.600 0.000 0.000 26.127 0.000 73.873 240.000 0.000 0.000 24.186 0.000 75.814 242.400 0.000 0.000 22.424 0.000 77.576 244.800 0.000 0.000 20.866 0.000 79.134 247.200 0.000 0.000 19.608 0.000 80.392 249.600 0.000 0.000 18.776 0.000 81.224 252.000 0.000 0.000 18.155 0.000 81.845 254.400 0.000 0.000 17.783 0.000 82.217 256.800 0.000 0.000 17.732 0.000 82.268 259.200 0.000 0.000 17.782 0.000 82.218 261.600 0.000 0.000 17.959 0.000 82.041 264.000 0.000 0.000 17.924 0.000 82.076 266.400 0.000 0.000 17.770 0.000 82.230 268.800 0.000 0.000 17.623 0.000 82.377 271.200 0.000 0.000 17.566 0.000 82.434 273.600 0.000 0.000 17.521 0.000 82.479 276.000 0.000 0.000 17.686 0.000 82.314 278.400 0.000 0.000 18.272 0.000 81.728 280.800 0.000 0.000 18.990 0.000 81.010 283.200 0.000 0.000 19.676 0.000 80.324 285.600 0.000 0.000 20.753 0.000 79.247 288.000 0.000 0.000 22.404 0.000 77.596 290.400 0.000 0.000 24.373 0.000 75.627 292.800 0.000 0.000 26.188 0.000 73.812 295.200 0.000 0.000 27.730 0.000 72.270 297.600 0.000 0.000 28.656 0.000 71.344 300.000 0.000 0.000 28.720 0.000 71.280 1 COMPARISON SPECTRA NUMBER 11 RESIDUAL 230.40 * L 1 S *-2.9887D-04 232.80 * L 1 S *-1.1214D-03 235.20 * L 1 S * 5.4858D-04 237.60 * L 1 S *-5.1881D-04 240.00 * L 1 S * 8.2863D-04 242.40 * L + 1 + S + + + + + + + * 1.7154D-04 244.80 * L 1 S * 1.1993D-04 247.20 * L 1 S * 6.0325D-04 249.60 * L 1 S * 1.0463D-03 252.00 * L 1 S * 3.4690D-05 254.40 * L 1 S * 9.2960D-04 256.80 * L 1 S * 3.0835D-04 259.20 * L 1 S * 6.2266D-04 261.60 * L 1 S * 3.7520D-04 264.00 * L 1 S * 1.6687D-04 266.40 * L + + 1 + S + + + + + + * 9.6603D-05 268.80 * L 1 S * 6.2606D-04 271.20 * L 1 TE *-9.5244D-04 273.60 * L 1 S * 1.0840D-03 276.00 * L 1 ET * 1.2578D-03 278.40 * L 1 S *-8.4953D-04 280.80 * L 1 TE *-1.3656D-04 283.20 * L 1 S *-5.6750D-04 285.60 * L 1 S *-2.0028D-03 288.00 * L 1 S * 1.1786D-03 290.40 * + L + 1 + S + + + + + + *-5.1970D-05 292.80 * L 1 ET * 1.1480D-03 295.20 * L 1 S * 2.9922D-04 297.60 * L 1 S * 8.7445D-04 300.00 * L 1 S *-1.5797D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 11 = 8.4734D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 230.400 0.000 0.000 41.836 0.000 58.164 232.800 0.000 0.000 41.006 0.000 58.994 235.200 0.000 0.000 39.408 0.000 60.592 237.600 0.000 0.000 37.201 0.000 62.799 240.000 0.000 0.000 34.826 0.000 65.174 242.400 0.000 0.000 32.622 0.000 67.378 244.800 0.000 0.000 30.635 0.000 69.365 247.200 0.000 0.000 29.003 0.000 70.997 249.600 0.000 0.000 27.912 0.000 72.088 252.000 0.000 0.000 27.089 0.000 72.911 254.400 0.000 0.000 26.594 0.000 73.406 256.800 0.000 0.000 26.525 0.000 73.475 259.200 0.000 0.000 26.593 0.000 73.407 261.600 0.000 0.000 26.828 0.000 73.172 264.000 0.000 0.000 26.781 0.000 73.219 266.400 0.000 0.000 26.576 0.000 73.424 268.800 0.000 0.000 26.380 0.000 73.620 271.200 0.000 0.000 26.303 0.000 73.697 273.600 0.000 0.000 26.243 0.000 73.757 276.000 0.000 0.000 26.464 0.000 73.536 278.400 0.000 0.000 27.244 0.000 72.756 280.800 0.000 0.000 28.193 0.000 71.807 283.200 0.000 0.000 29.092 0.000 70.908 285.600 0.000 0.000 30.490 0.000 69.510 288.000 0.000 0.000 32.596 0.000 67.404 290.400 0.000 0.000 35.056 0.000 64.944 292.800 0.000 0.000 37.274 0.000 62.726 295.200 0.000 0.000 39.124 0.000 60.876 297.600 0.000 0.000 40.218 0.000 59.782 300.000 0.000 0.000 40.293 0.000 59.707 1 COMPARISON SPECTRA NUMBER 12 RESIDUAL 230.40 * L1 S *-6.8388D-04 232.80 * L1 S * 4.4743D-04 235.20 * L 1 S *-2.9360D-04 237.60 * L 1 S *-4.2563D-04 240.00 * L 1 S * 2.3600D-04 242.40 * L+ 1 + S + + + + + + + * 5.7787D-04 244.80 * L 1 S *-2.4667D-04 247.20 * L 1 S * 4.1474D-04 249.60 * L 1 S *-2.4489D-04 252.00 * L 1 S * 1.7457D-03 254.40 * L 1 S *-3.1918D-04 256.80 * L 1 S * 5.0394D-04 259.20 * L 1 S *-1.5446D-03 261.60 * L 1 S * 1.4872D-03 264.00 * L 1 S * 1.8826D-04 266.40 * + +1 +S + + + + + + * 1.0602D-03 268.80 * L 1 S *-2.7624D-04 271.20 * L 1 S * 5.8589D-05 273.60 * L 1 S *-5.1561D-04 276.00 * L 1 S * 6.2311D-04 278.40 * L 1 S * 9.8694D-04 280.80 * L 1 S *-3.5205D-04 283.20 * L 1 S * 2.8336D-04 285.60 * L 1 S * 1.3001D-04 288.00 * L 1 S * 7.8010D-04 290.40 * + L + 1 + S + + + + + + * 6.5685D-04 292.80 * L 1 S *-8.6016D-05 295.20 * L 1 S *-1.3857D-03 297.60 * L 1 S *-5.6097D-04 300.00 * L1 S *-5.0630D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 12 = 7.4847D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 230.400 0.000 0.000 48.901 0.000 51.099 232.800 0.000 0.000 48.046 0.000 51.954 235.200 0.000 0.000 46.389 0.000 53.611 237.600 0.000 0.000 44.076 0.000 55.924 240.000 0.000 0.000 41.552 0.000 58.448 242.400 0.000 0.000 39.178 0.000 60.822 244.800 0.000 0.000 37.012 0.000 62.988 247.200 0.000 0.000 35.213 0.000 64.787 249.600 0.000 0.000 34.000 0.000 66.000 252.000 0.000 0.000 33.079 0.000 66.921 254.400 0.000 0.000 32.524 0.000 67.476 256.800 0.000 0.000 32.447 0.000 67.553 259.200 0.000 0.000 32.523 0.000 67.477 261.600 0.000 0.000 32.787 0.000 67.213 264.000 0.000 0.000 32.734 0.000 67.266 266.400 0.000 0.000 32.503 0.000 67.497 268.800 0.000 0.000 32.283 0.000 67.717 271.200 0.000 0.000 32.197 0.000 67.803 273.600 0.000 0.000 32.129 0.000 67.871 276.000 0.000 0.000 32.377 0.000 67.623 278.400 0.000 0.000 33.253 0.000 66.747 280.800 0.000 0.000 34.313 0.000 65.687 283.200 0.000 0.000 35.311 0.000 64.689 285.600 0.000 0.000 36.852 0.000 63.148 288.000 0.000 0.000 39.150 0.000 60.850 290.400 0.000 0.000 41.799 0.000 58.201 292.800 0.000 0.000 44.153 0.000 55.847 295.200 0.000 0.000 46.093 0.000 53.907 297.600 0.000 0.000 47.231 0.000 52.769 300.000 0.000 0.000 47.309 0.000 52.691 1 COMPARISON SPECTRA NUMBER 13 RESIDUAL 230.40 * 1 L S * 1.3476D-04 232.80 * 1 L ET * 3.8140D-04 235.20 * 1 L S * 5.4638D-04 237.60 * 1L S *-8.5873D-04 240.00 * * S *-2.7950D-04 242.40 * +L1 + S + + + + + + + *-2.4526D-05 244.80 * L 1 S * 1.9286D-04 247.20 * L 1 S * 1.3287D-05 249.60 * L 1 S * 5.0223D-04 252.00 * L 1 S * 7.2903D-04 254.40 * L 1 S *-4.2458D-06 256.80 * L 1 S *-2.3512D-04 259.20 * L 1 S * 2.2411D-04 261.60 * L 1 S *-5.8064D-04 264.00 * L 1 S * 1.4871D-04 266.40 * + L 1 + +S + + + + + + *-1.7959D-04 268.80 * L 1 S * 4.3919D-04 271.20 * L 1 S * 3.2703D-04 273.60 * L 1 TE *-7.2785D-04 276.00 * L 1 S * 9.1728D-04 278.40 * L 1 S * 3.5356D-06 280.80 * L 1 S *-1.1784D-03 283.20 * L 1 S * 1.7259D-03 285.60 * L 1 S * 4.0608D-05 288.00 * L 1 S * 1.1669D-03 290.40 * + *+ + S + + + + + + * 6.3807D-04 292.80 * 1L S * 1.7458D-03 295.20 * 1 L S *-1.2424D-03 297.60 * 1 L S *-3.4801D-05 300.00 * 1 L S * 5.8266D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 13 = 7.2724D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 230.400 0.000 0.000 56.689 0.000 43.311 232.800 0.000 0.000 55.847 0.000 44.153 235.200 0.000 0.000 54.202 0.000 45.798 237.600 0.000 0.000 51.876 0.000 48.124 240.000 0.000 0.000 49.299 0.000 50.701 242.400 0.000 0.000 46.837 0.000 53.163 244.800 0.000 0.000 44.558 0.000 55.442 247.200 0.000 0.000 42.640 0.000 57.360 249.600 0.000 0.000 41.334 0.000 58.666 252.000 0.000 0.000 40.337 0.000 59.663 254.400 0.000 0.000 39.732 0.000 60.268 256.800 0.000 0.000 39.648 0.000 60.352 259.200 0.000 0.000 39.731 0.000 60.269 261.600 0.000 0.000 40.019 0.000 59.981 264.000 0.000 0.000 39.962 0.000 60.038 266.400 0.000 0.000 39.709 0.000 60.291 268.800 0.000 0.000 39.468 0.000 60.532 271.200 0.000 0.000 39.374 0.000 60.626 273.600 0.000 0.000 39.301 0.000 60.699 276.000 0.000 0.000 39.572 0.000 60.428 278.400 0.000 0.000 40.526 0.000 59.474 280.800 0.000 0.000 41.672 0.000 58.328 283.200 0.000 0.000 42.746 0.000 57.254 285.600 0.000 0.000 44.389 0.000 55.611 288.000 0.000 0.000 46.808 0.000 53.192 290.400 0.000 0.000 49.553 0.000 50.447 292.800 0.000 0.000 51.954 0.000 48.046 295.200 0.000 0.000 53.906 0.000 46.094 297.600 0.000 0.000 55.040 0.000 44.960 300.000 0.000 0.000 55.117 0.000 44.883 1 COMPARISON SPECTRA NUMBER 14 RESIDUAL 230.40 * 1 L S *-8.1252D-05 232.80 * 1 L S * 5.3526D-04 235.20 * 1 L S *-6.9006D-04 237.60 * 1 L S *-6.4253D-05 240.00 * 1 L S *-8.9787D-05 242.40 * + L + S + + + + + + + *-7.5389D-05 244.80 * 1 L S * 4.8741D-04 247.20 * 1L S *-4.8573D-04 249.60 * * S * 5.2576D-04 252.00 * * S *-6.4907D-06 254.40 * L1 S * 5.4429D-04 256.80 * * S *-1.4619D-04 259.20 * L1 S * 1.9589D-04 261.60 * L1 S * 7.1477D-04 264.00 * L1 S * 8.0628D-04 266.40 * + * + + + + + + + + * 2.6967D-04 268.80 * L1 S * 2.0023D-04 271.20 * L 1 S *-4.7338D-04 273.60 * L1 S * 1.1917D-03 276.00 * L1 S *-3.0031D-04 278.40 * * S *-6.6663D-04 280.80 * 1L S * 3.9080D-04 283.20 * 1L S * 4.0649D-04 285.60 * 1 L S * 5.5925D-04 288.00 * 1 L S * 1.0991D-03 290.40 * + 1 + L + S+ + + + + + * 5.6969D-04 292.80 * 1 L S *-1.3117D-03 295.20 * 1 L ET * 2.3878D-03 297.60 * 1 L S *-1.0433D-03 300.00 * 1 L S * 4.8331D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 14 = 7.4864D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 230.400 0.000 0.000 65.473 0.000 34.527 232.800 0.000 0.000 64.695 0.000 35.305 235.200 0.000 0.000 63.162 0.000 36.838 237.600 0.000 0.000 60.964 0.000 39.036 240.000 0.000 0.000 58.484 0.000 41.516 242.400 0.000 0.000 56.071 0.000 43.929 244.800 0.000 0.000 53.797 0.000 46.203 247.200 0.000 0.000 51.853 0.000 48.147 249.600 0.000 0.000 50.514 0.000 49.486 252.000 0.000 0.000 49.482 0.000 50.518 254.400 0.000 0.000 48.852 0.000 51.148 256.800 0.000 0.000 48.764 0.000 51.236 259.200 0.000 0.000 48.851 0.000 51.149 261.600 0.000 0.000 49.151 0.000 50.849 264.000 0.000 0.000 49.091 0.000 50.909 266.400 0.000 0.000 48.828 0.000 51.172 268.800 0.000 0.000 48.577 0.000 51.423 271.200 0.000 0.000 48.478 0.000 51.522 273.600 0.000 0.000 48.401 0.000 51.599 276.000 0.000 0.000 48.685 0.000 51.315 278.400 0.000 0.000 49.678 0.000 50.322 280.800 0.000 0.000 50.862 0.000 49.138 283.200 0.000 0.000 51.961 0.000 48.039 285.600 0.000 0.000 53.626 0.000 46.374 288.000 0.000 0.000 56.042 0.000 43.958 290.400 0.000 0.000 58.730 0.000 41.270 292.800 0.000 0.000 61.038 0.000 38.962 295.200 0.000 0.000 62.885 0.000 37.115 297.600 0.000 0.000 63.946 0.000 36.054 300.000 0.000 0.000 64.018 0.000 35.982 1 COMPARISON SPECTRA NUMBER 15 RESIDUAL 230.40 * 1 L S *-5.2277D-04 232.80 * 1 L S *-1.5610D-04 235.20 * 1 L S *-5.3849D-04 237.60 * 1 L S * 9.1070D-05 240.00 * 1 L S * 4.1498D-04 242.40 * 1+ L + TE + + + + + + + *-3.7726D-04 244.80 * 1 L S *-1.6882D-04 247.20 * 1 L S * 1.3284D-03 249.60 * 1 L S *-7.6871D-04 252.00 * 1 L S * 5.2686D-04 254.40 * 1L TE *-9.7538D-04 256.80 * 1 L S *-1.0127D-03 259.20 * 1 L TE *-1.0832D-03 261.60 * 1 L S * 1.2085D-03 264.00 * 1 L S *-1.0345D-03 266.40 * + 1 L + + + + + + + + *-6.7238D-04 268.80 * 1 L S *-9.7866D-04 271.20 * 1 L S * 1.0561D-03 273.60 * 1 L S *-4.2847D-04 276.00 * 1 L S * 8.9817D-04 278.40 * 1 L S * 6.0487D-04 280.80 * 1 L S *-8.1814D-04 283.20 * 1 L S * 7.7478D-04 285.60 * 1 L S *-5.0350D-04 288.00 * 1 L S *-3.1597D-04 290.40 * + 1 + L + T+ + + + + + *-3.0750D-04 292.80 * 1 L TE *-1.7088D-03 295.20 * 1 L S *-6.9357D-04 297.60 * 1 L S * 8.7483D-04 300.00 * 1 L S * 4.0073D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 15 = 8.1323D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 230.400 0.000 0.000 70.189 0.000 29.811 232.800 0.000 0.000 69.468 0.000 30.532 235.200 0.000 0.000 68.041 0.000 31.959 237.600 0.000 0.000 65.976 0.000 34.024 240.000 0.000 0.000 63.625 0.000 36.375 242.400 0.000 0.000 61.313 0.000 38.687 244.800 0.000 0.000 59.112 0.000 40.888 247.200 0.000 0.000 57.214 0.000 42.786 249.600 0.000 0.000 55.897 0.000 44.103 252.000 0.000 0.000 54.877 0.000 45.123 254.400 0.000 0.000 54.252 0.000 45.748 256.800 0.000 0.000 54.165 0.000 45.835 259.200 0.000 0.000 54.251 0.000 45.749 261.600 0.000 0.000 54.549 0.000 45.451 264.000 0.000 0.000 54.490 0.000 45.510 266.400 0.000 0.000 54.229 0.000 45.771 268.800 0.000 0.000 53.979 0.000 46.021 271.200 0.000 0.000 53.881 0.000 46.119 273.600 0.000 0.000 53.805 0.000 46.195 276.000 0.000 0.000 54.086 0.000 45.914 278.400 0.000 0.000 55.071 0.000 44.929 280.800 0.000 0.000 56.240 0.000 43.760 283.200 0.000 0.000 57.320 0.000 42.680 285.600 0.000 0.000 58.947 0.000 41.053 288.000 0.000 0.000 61.285 0.000 38.715 290.400 0.000 0.000 63.859 0.000 36.141 292.800 0.000 0.000 66.046 0.000 33.954 295.200 0.000 0.000 67.781 0.000 32.219 297.600 0.000 0.000 68.771 0.000 31.229 300.000 0.000 0.000 68.838 0.000 31.162 1 COMPARISON SPECTRA NUMBER 16 RESIDUAL 230.40 * 1 L S * 2.7879D-04 232.80 * 1 L ET * 1.6628D-04 235.20 * 1 L S * 7.9742D-04 237.60 * 1 L S * 5.8549D-04 240.00 * 1 L S * 1.0758D-03 242.40 * 1 + L + S + + + + + + + * 3.1284D-04 244.80 * 1 L S * 3.5816D-05 247.20 * 1 L S *-5.5467D-04 249.60 * 1 L S *-2.8274D-04 252.00 * 1 L S *-7.3298D-04 254.40 * 1 L S * 9.5212D-04 256.80 * 1 L S *-8.2121D-05 259.20 * 1 L S *-8.7083D-06 261.60 * 1 L S * 2.7098D-04 264.00 * 1 L S *-2.3462D-04 266.40 * + 1 L + E+ + + + + + + * 7.1178D-04 268.80 * 1 L S * 3.7952D-04 271.20 * 1 L S * 2.4655D-04 273.60 * 1 L S * 1.0121D-03 276.00 * 1 L S * 1.5816D-03 278.40 * 1 L S *-1.1259D-04 280.80 * 1 L S * 1.4025D-03 283.20 * 1 L S *-1.7464D-03 285.60 * 1 L S *-3.7591D-04 288.00 * 1 L S * 1.3551D-05 290.40 * + 1 + L + + + + + + + * 4.7679D-04 292.80 * 1 L S * 2.1334D-03 295.20 * 1 L S * 6.3863D-04 297.60 * 1 L S * 1.0411D-03 300.00 * 1 L ET * 7.4802D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 16 = 8.4171D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 230.400 0.000 0.000 74.381 0.000 25.619 232.800 0.000 0.000 73.723 0.000 26.277 235.200 0.000 0.000 72.416 0.000 27.584 237.600 0.000 0.000 70.511 0.000 29.489 240.000 0.000 0.000 68.323 0.000 31.677 242.400 0.000 0.000 66.151 0.000 33.849 244.800 0.000 0.000 64.064 0.000 35.936 247.200 0.000 0.000 62.249 0.000 37.751 249.600 0.000 0.000 60.981 0.000 39.019 252.000 0.000 0.000 59.995 0.000 40.005 254.400 0.000 0.000 59.388 0.000 40.612 256.800 0.000 0.000 59.304 0.000 40.696 259.200 0.000 0.000 59.387 0.000 40.613 261.600 0.000 0.000 59.677 0.000 40.323 264.000 0.000 0.000 59.619 0.000 40.381 266.400 0.000 0.000 59.366 0.000 40.634 268.800 0.000 0.000 59.122 0.000 40.878 271.200 0.000 0.000 59.027 0.000 40.973 273.600 0.000 0.000 58.953 0.000 41.047 276.000 0.000 0.000 59.227 0.000 40.773 278.400 0.000 0.000 60.183 0.000 39.817 280.800 0.000 0.000 61.312 0.000 38.688 283.200 0.000 0.000 62.351 0.000 37.649 285.600 0.000 0.000 63.906 0.000 36.094 288.000 0.000 0.000 66.124 0.000 33.876 290.400 0.000 0.000 68.542 0.000 31.458 292.800 0.000 0.000 70.576 0.000 29.424 295.200 0.000 0.000 72.177 0.000 27.823 297.600 0.000 0.000 73.086 0.000 26.914 300.000 0.000 0.000 73.147 0.000 26.853 1 COMPARISON SPECTRA NUMBER 17 RESIDUAL 230.40 * 1 L S * 1.2924D-04 232.80 * 1 L S * 6.2293D-04 235.20 * 1 L S * 5.8412D-04 237.60 * 1 L S * 1.3313D-03 240.00 * 1 L S * 1.4447D-04 242.40 * 1 + L + S + + + + + + + * 2.9119D-05 244.80 * 1 L S * 9.8280D-05 247.20 * 1 L S * 2.8404D-04 249.60 * 1 L S * 5.3094D-04 252.00 * 1 L TE *-2.1443D-04 254.40 * 1 L S * 1.0103D-03 256.80 * 1 L S * 1.0670D-04 259.20 * 1 L S * 9.4781D-04 261.60 * 1 L S *-5.9275D-04 264.00 * 1 L S * 6.0003D-05 266.40 * 1+ L+ S+ + + + + + + * 8.5792D-04 268.80 * 1 L S * 6.9223D-04 271.20 * 1 L S *-1.4256D-03 273.60 * 1 L S * 9.1164D-05 276.00 * 1 L S *-1.1913D-03 278.40 * 1 L S * 4.1652D-04 280.80 * 1 L S * 1.7222D-03 283.20 * 1 L S * 2.4030D-04 285.60 * 1 L S * 1.2459D-03 288.00 * 1 L S *-1.1156D-03 290.40 * + + + + + + + + + *-7.5522D-04 292.80 * 1 L S *-5.7849D-04 295.20 * 1 L S * 6.3098D-04 297.60 * 1 L S *-1.4521D-03 300.00 * 1 L S *-2.3134D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 17 = 9.2245D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 230.400 0.000 0.000 80.178 0.000 19.822 232.800 0.000 0.000 79.628 0.000 20.372 235.200 0.000 0.000 78.529 0.000 21.471 237.600 0.000 0.000 76.912 0.000 23.088 240.000 0.000 0.000 75.030 0.000 24.970 242.400 0.000 0.000 73.137 0.000 26.863 244.800 0.000 0.000 71.294 0.000 28.706 247.200 0.000 0.000 69.672 0.000 30.328 249.600 0.000 0.000 68.527 0.000 31.473 252.000 0.000 0.000 67.630 0.000 32.370 254.400 0.000 0.000 67.076 0.000 32.924 256.800 0.000 0.000 66.998 0.000 33.002 259.200 0.000 0.000 67.075 0.000 32.925 261.600 0.000 0.000 67.339 0.000 32.661 264.000 0.000 0.000 67.287 0.000 32.713 266.400 0.000 0.000 67.055 0.000 32.945 268.800 0.000 0.000 66.832 0.000 33.168 271.200 0.000 0.000 66.745 0.000 33.255 273.600 0.000 0.000 66.676 0.000 33.324 276.000 0.000 0.000 66.928 0.000 33.072 278.400 0.000 0.000 67.802 0.000 32.198 280.800 0.000 0.000 68.827 0.000 31.173 283.200 0.000 0.000 69.763 0.000 30.237 285.600 0.000 0.000 71.154 0.000 28.846 288.000 0.000 0.000 73.114 0.000 26.886 290.400 0.000 0.000 75.220 0.000 24.780 292.800 0.000 0.000 76.967 0.000 23.033 295.200 0.000 0.000 78.327 0.000 21.673 297.600 0.000 0.000 79.093 0.000 20.907 300.000 0.000 0.000 79.145 0.000 20.855 1 COMPARISON SPECTRA NUMBER 18 RESIDUAL 230.40 * 1 L S * 1.5828D-03 232.80 * 1 L S * 4.3473D-04 235.20 * 1 L S * 3.3048D-04 237.60 * 1 L S *-4.9710D-04 240.00 * 1 L S * 3.0826D-04 242.40 * 1 + L+ S + + + + + + + *-3.2467D-04 244.80 * 1 L S * 3.0267D-04 247.20 * 1 L S *-9.4238D-04 249.60 * 1 L S * 5.7865D-04 252.00 * 1 L S *-9.1420D-04 254.40 * 1 L S * 1.8686D-04 256.80 * 1 L S *-2.8925D-04 259.20 * 1 L ET * 2.5701D-04 261.60 * 1 L S * 1.4111D-04 264.00 * 1 L S * 1.0662D-03 266.40 * 1 + +L S+ + + + + + + * 2.3184D-05 268.80 * 1 L S *-2.0812D-04 271.20 * 1 L S * 4.5658D-04 273.60 * 1 L S *-3.0814D-04 276.00 * 1 L S *-5.7902D-04 278.40 * 1 L S * 9.9718D-04 280.80 * 1 L S *-1.8873D-03 283.20 * 1 L S * 7.8495D-06 285.60 * 1 L S *-7.6585D-04 288.00 * 1 L S *-1.7678D-03 290.40 * 1 + + + L +S + + + + + *-3.5852D-05 292.80 * 1 L S *-7.1069D-04 295.20 * 1 L S *-9.2187D-04 297.60 * 1 L S *-2.8482D-05 300.00 * 1 L S *-1.4891D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 18 = 8.1511D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 230.400 0.000 0.000 84.511 0.000 15.489 232.800 0.000 0.000 84.058 0.000 15.942 235.200 0.000 0.000 83.147 0.000 16.853 237.600 0.000 0.000 81.797 0.000 18.203 240.000 0.000 0.000 80.211 0.000 19.789 242.400 0.000 0.000 78.599 0.000 21.401 244.800 0.000 0.000 77.013 0.000 22.987 247.200 0.000 0.000 75.603 0.000 24.397 249.600 0.000 0.000 74.601 0.000 25.399 252.000 0.000 0.000 73.811 0.000 26.189 254.400 0.000 0.000 73.320 0.000 26.680 256.800 0.000 0.000 73.252 0.000 26.748 259.200 0.000 0.000 73.320 0.000 26.680 261.600 0.000 0.000 73.554 0.000 26.446 264.000 0.000 0.000 73.508 0.000 26.492 266.400 0.000 0.000 73.302 0.000 26.698 268.800 0.000 0.000 73.105 0.000 26.895 271.200 0.000 0.000 73.027 0.000 26.973 273.600 0.000 0.000 72.966 0.000 27.034 276.000 0.000 0.000 73.190 0.000 26.810 278.400 0.000 0.000 73.962 0.000 26.038 280.800 0.000 0.000 74.864 0.000 25.136 283.200 0.000 0.000 75.683 0.000 24.317 285.600 0.000 0.000 76.892 0.000 23.108 288.000 0.000 0.000 78.579 0.000 21.421 290.400 0.000 0.000 80.372 0.000 19.628 292.800 0.000 0.000 81.844 0.000 18.156 295.200 0.000 0.000 82.979 0.000 17.021 297.600 0.000 0.000 83.615 0.000 16.385 300.000 0.000 0.000 83.658 0.000 16.342 1 COMPARISON SPECTRA NUMBER 19 RESIDUAL 230.40 * 1 L S *-1.4032D-05 232.80 * 1 L S *-6.2821D-04 235.20 * 1 L S *-2.4825D-04 237.60 * 1 L S * 8.5176D-04 240.00 * 1 L S *-3.9608D-04 242.40 * 1 + +L S + + + + + + + * 1.5116D-04 244.80 * 1 L S *-1.7987D-04 247.20 * 1 L S * 4.1155D-04 249.60 * 1 L S * 1.5874D-04 252.00 * 1 L S *-8.7720D-04 254.40 * 1 L S *-7.5806D-04 256.80 * 1 L S *-5.5861D-05 259.20 * 1 L S * 6.8090D-04 261.60 * 1 L S *-5.6986D-04 264.00 * 1 L S *-3.7507D-04 266.40 * 1 + + L S + + + + + + + * 1.0448D-05 268.80 * 1 L S *-2.2725D-04 271.20 * 1 L S * 3.5240D-05 273.60 * 1 L S *-7.2959D-04 276.00 * 1 L S *-1.1713D-03 278.40 * 1 L S * 1.5924D-03 280.80 * 1 L S * 8.0083D-04 283.20 * 1 L S * 5.3232D-04 285.60 * 1 L S *-1.2859D-04 288.00 * 1 L S * 2.2334D-03 290.40 * 1 + + + L +S + + + + + *-1.8228D-05 292.80 * 1 L S * 4.0769D-05 295.20 * 1 L S * 1.0695D-03 297.60 * 1 L S * 1.9595D-04 300.00 * 1 L S * 1.4858D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 19 = 7.8079D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 230.400 0.000 0.000 90.869 0.000 9.131 232.800 0.000 0.000 90.581 0.000 9.419 235.200 0.000 0.000 89.998 0.000 10.002 237.600 0.000 0.000 89.126 0.000 10.874 240.000 0.000 0.000 88.085 0.000 11.915 242.400 0.000 0.000 87.011 0.000 12.989 244.800 0.000 0.000 85.937 0.000 14.063 247.200 0.000 0.000 84.967 0.000 15.033 249.600 0.000 0.000 84.269 0.000 15.731 252.000 0.000 0.000 83.714 0.000 16.286 254.400 0.000 0.000 83.368 0.000 16.632 256.800 0.000 0.000 83.319 0.000 16.681 259.200 0.000 0.000 83.367 0.000 16.633 261.600 0.000 0.000 83.533 0.000 16.467 264.000 0.000 0.000 83.500 0.000 16.500 266.400 0.000 0.000 83.355 0.000 16.645 268.800 0.000 0.000 83.215 0.000 16.785 271.200 0.000 0.000 83.160 0.000 16.840 273.600 0.000 0.000 83.116 0.000 16.884 276.000 0.000 0.000 83.275 0.000 16.725 278.400 0.000 0.000 83.821 0.000 16.179 280.800 0.000 0.000 84.453 0.000 15.547 283.200 0.000 0.000 85.022 0.000 14.978 285.600 0.000 0.000 85.853 0.000 14.147 288.000 0.000 0.000 86.997 0.000 13.003 290.400 0.000 0.000 88.191 0.000 11.809 292.800 0.000 0.000 89.156 0.000 10.844 295.200 0.000 0.000 89.891 0.000 10.109 297.600 0.000 0.000 90.299 0.000 9.701 300.000 0.000 0.000 90.326 0.000 9.674 1 COMPARISON SPECTRA NUMBER 20 RESIDUAL 230.40 * 1 L S *-9.9799D-04 232.80 * 1 L S *-7.2733D-04 235.20 * 1 L S *-5.7508D-04 237.60 *1 L S *-8.3618D-04 240.00 *1 L S *-1.2288D-03 242.40 *1 + + L S + + + + + + + *-5.9121D-05 244.80 *1 L S *-3.1804D-04 247.20 *1 L S *-1.6408D-04 249.60 *1 L S *-1.0399D-03 252.00 *1 L S * 9.2092D-04 254.40 *1 L S *-6.2219D-04 256.80 * 1 L S * 7.5537D-04 259.20 * 1 L S *-8.6842D-04 261.60 * 1 L S *-4.9648D-04 264.00 * 1 L S *-2.9207D-04 266.40 * 1 + + L S + + + + + + + *-8.1502D-04 268.80 * 1 L S * 1.3885D-04 271.20 * 1 L S * 4.9386D-04 273.60 * 1 L S * 1.7334D-04 276.00 * 1 L S *-1.0304D-04 278.40 * 1 L S *-2.5058D-03 280.80 * 1 L S * 1.2639D-04 283.20 * 1 L S *-8.1729D-04 285.60 * 1 L S * 2.5767D-04 288.00 * 1 L TE *-1.3958D-03 290.40 * 1 + + + L+ S + + + + + *-3.1368D-04 292.80 * 1 L S * 8.7640D-05 295.20 * 1 L S *-7.3909D-04 297.60 *1 LS * 3.0073D-04 300.00 *1 LET * 8.0642D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 20 = 8.2019D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 230.400 0.000 0.000 94.835 0.000 5.165 232.800 0.000 0.000 94.665 0.000 5.335 235.200 0.000 0.000 94.319 0.000 5.681 237.600 0.000 0.000 93.797 0.000 6.203 240.000 0.000 0.000 93.170 0.000 6.830 242.400 0.000 0.000 92.514 0.000 7.486 244.800 0.000 0.000 91.853 0.000 8.147 247.200 0.000 0.000 91.250 0.000 8.750 249.600 0.000 0.000 90.812 0.000 9.188 252.000 0.000 0.000 90.462 0.000 9.538 254.400 0.000 0.000 90.242 0.000 9.758 256.800 0.000 0.000 90.211 0.000 9.789 259.200 0.000 0.000 90.242 0.000 9.758 261.600 0.000 0.000 90.347 0.000 9.653 264.000 0.000 0.000 90.326 0.000 9.674 266.400 0.000 0.000 90.234 0.000 9.766 268.800 0.000 0.000 90.145 0.000 9.855 271.200 0.000 0.000 90.110 0.000 9.890 273.600 0.000 0.000 90.082 0.000 9.918 276.000 0.000 0.000 90.183 0.000 9.817 278.400 0.000 0.000 90.529 0.000 9.471 280.800 0.000 0.000 90.928 0.000 9.072 283.200 0.000 0.000 91.284 0.000 8.716 285.600 0.000 0.000 91.801 0.000 8.199 288.000 0.000 0.000 92.506 0.000 7.494 290.400 0.000 0.000 93.234 0.000 6.766 292.800 0.000 0.000 93.815 0.000 6.185 295.200 0.000 0.000 94.255 0.000 5.745 297.600 0.000 0.000 94.497 0.000 5.503 300.000 0.000 0.000 94.514 0.000 5.486