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 Sily ABSENT H ABSENT SPECIES FORMULA LOG BETA F OR V MOL.ABS. 1 Sily(1)H(1)................... 11.5000 VARY VARY 2 Sily(1)H(2)................... 20.8000 VARY VARY 3 Sily(1)H(3)................... 30.1000 VARY VARY 4 Sily(1)H(4)................... 36.8000 VARY VARY NUMBER OF METALS = 0 NUMBER OF LIGANDS = 1 NUMBER OF COMPLEXES = 4 NUMBER OF CONSTANT TO BE VARIED = 4 NUMBER OF SETS OF MOLAR ABSORPTIVITIES TO BE FOUND = 5 THE FOLLOWING#MOL. ABS. OF THE COMPONENT(S) WILL BE VARIED. I.E... Sily 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 0.7988 0.8131 0.8308 0.8352 0.8118 0.7527 0.6669 0.5780 0.5133 0.4836 0.4869 0.5132 0.5502 0.5870 0.6167 0.6368 0.6398 0.6153 0.5837 0.5526 0.5183 0.4822 0.4559 0.4405 0.4341 0.4286 0.4185 0.4014 0.3784 0.3477 0.3144 0.2802 0.2487 0.2205 0.1959 0.1747 0.1561 0.1384 0.1244 2 0.7882 0.8030 0.8213 0.8270 0.8048 0.7469 0.6616 0.5746 0.5098 0.4808 0.4843 0.5106 0.5472 0.5840 0.6129 0.6323 0.6345 0.6098 0.5772 0.5446 0.5102 0.4751 0.4490 0.4363 0.4315 0.4290 0.4229 0.4097 0.3887 0.3605 0.3266 0.2929 0.2607 0.2302 0.2030 0.1797 0.1582 0.1388 0.1230 3 0.7637 0.7800 0.8006 0.8088 0.7896 0.7355 0.6533 0.5677 0.5047 0.4762 0.4810 0.5069 0.5431 0.5789 0.6067 0.6242 0.6242 0.5969 0.5631 0.5292 0.4928 0.4592 0.4356 0.4264 0.4289 0.4341 0.4359 0.4304 0.4156 0.3923 0.3610 0.3256 0.2898 0.2546 0.2215 0.1912 0.1643 0.1400 0.1204 4 0.7343 0.7498 0.7713 0.7814 0.7669 0.7169 0.6385 0.5571 0.4974 0.4721 0.4782 0.5050 0.5412 0.5754 0.6010 0.6161 0.6123 0.5824 0.5460 0.5099 0.4733 0.4404 0.4207 0.4174 0.4273 0.4418 0.4524 0.4568 0.4506 0.4319 0.4028 0.3676 0.3266 0.2856 0.2443 0.2065 0.1713 0.1403 0.1160 5 0.7236 0.7376 0.7575 0.7679 0.7542 0.7061 0.6300 0.5497 0.4925 0.4690 0.4758 0.5036 0.5397 0.5733 0.5984 0.6125 0.6066 0.5754 0.5378 0.5024 0.4668 0.4341 0.4157 0.4142 0.4260 0.4427 0.4566 0.4638 0.4590 0.4416 0.4140 0.3785 0.3365 0.2942 0.2501 0.2104 0.1731 0.1409 0.1157 6 0.7139 0.7235 0.7417 0.7516 0.7383 0.6922 0.6197 0.5423 0.4872 0.4653 0.4737 0.5016 0.5382 0.5719 0.5956 0.6084 0.6015 0.5687 0.5304 0.4946 0.4597 0.4282 0.4117 0.4123 0.4260 0.4445 0.4608 0.4696 0.4669 0.4510 0.4237 0.3881 0.3451 0.3017 0.2556 0.2145 0.1756 0.1422 0.1152 7 0.7000 0.7044 0.7185 0.7268 0.7145 0.6708 0.6012 0.5295 0.4780 0.4600 0.4698 0.4995 0.5364 0.5693 0.5921 0.6037 0.5934 0.5584 0.5192 0.4850 0.4506 0.4213 0.4066 0.4092 0.4242 0.4447 0.4630 0.4732 0.4721 0.4575 0.4314 0.3946 0.3531 0.3068 0.2601 0.2171 0.1769 0.1419 0.1141 8 0.6636 0.6478 0.6469 0.6481 0.6363 0.6000 0.5437 0.4856 0.4486 0.4402 0.4576 0.4912 0.5291 0.5610 0.5810 0.5882 0.5693 0.5277 0.4880 0.4544 0.4257 0.4029 0.3947 0.4020 0.4213 0.4445 0.4652 0.4783 0.4796 0.4678 0.4424 0.4067 0.3641 0.3169 0.2677 0.2225 0.1796 0.1432 0.1139 9 0.6354 0.6004 0.5856 0.5796 0.5677 0.5378 0.4921 0.4467 0.4217 0.4220 0.4454 0.4830 0.5225 0.5532 0.5707 0.5739 0.5471 0.5002 0.4598 0.4290 0.4041 0.3869 0.3842 0.3956 0.4174 0.4419 0.4638 0.4784 0.4805 0.4694 0.4457 0.4112 0.3670 0.3198 0.2696 0.2236 0.1805 0.1428 0.1127 10 0.5937 0.5312 0.4958 0.4793 0.4666 0.4449 0.4149 0.3891 0.3800 0.3930 0.4252 0.4672 0.5091 0.5388 0.5523 0.5505 0.5140 0.4590 0.4182 0.3906 0.3726 0.3636 0.3688 0.3856 0.4098 0.4366 0.4594 0.4745 0.4788 0.4690 0.4467 0.4113 0.3691 0.3213 0.2709 0.2235 0.1797 0.1411 0.1112 11 0.5557 0.4705 0.4184 0.3936 0.3801 0.3654 0.3480 0.3368 0.3408 0.3631 0.4003 0.4460 0.4890 0.5181 0.5294 0.5237 0.4794 0.4199 0.3793 0.3556 0.3427 0.3411 0.3524 0.3731 0.3998 0.4270 0.4497 0.4657 0.4707 0.4621 0.4411 0.4076 0.3647 0.3176 0.2668 0.2196 0.1751 0.1371 0.1072 12 0.5349 0.4377 0.3771 0.3477 0.3341 0.3225 0.3117 0.3071 0.3169 0.3427 0.3825 0.4290 0.4731 0.5026 0.5135 0.5066 0.4596 0.3973 0.3574 0.3364 0.3269 0.3289 0.3435 0.3658 0.3932 0.4205 0.4433 0.4589 0.4643 0.4567 0.4363 0.4036 0.3618 0.3130 0.2644 0.2169 0.1722 0.1343 0.1051 13 0.5213 0.4182 0.3531 0.3215 0.3077 0.2984 0.2903 0.2893 0.3015 0.3280 0.3675 0.4150 0.4595 0.4897 0.5016 0.4948 0.4471 0.3847 0.3455 0.3254 0.3170 0.3207 0.3354 0.3580 0.3838 0.4096 0.4319 0.4465 0.4517 0.4450 0.4247 0.3937 0.3524 0.3066 0.2573 0.2105 0.1670 0.1300 0.1009 14 0.5069 0.3996 0.3325 0.3002 0.2872 0.2797 0.2751 0.2772 0.2911 0.3183 0.3585 0.4068 0.4532 0.4857 0.4988 0.4946 0.4469 0.3844 0.3449 0.3233 0.3120 0.3123 0.3226 0.3402 0.3613 0.3831 0.4012 0.4133 0.4174 0.4102 0.3914 0.3629 0.3246 0.2824 0.2366 0.1938 0.1541 0.1195 0.0925 15 0.5002 0.3906 0.3224 0.2905 0.2787 0.2728 0.2700 0.2738 0.2897 0.3180 0.3596 0.4088 0.4567 0.4908 0.5059 0.5027 0.4557 0.3925 0.3513 0.3273 0.3123 0.3077 0.3130 0.3256 0.3429 0.3595 0.3747 0.3836 0.3860 0.3790 0.3613 0.3341 0.2999 0.2608 0.2187 0.1796 0.1427 0.1109 0.0863 16 0.4954 0.3848 0.3165 0.2848 0.2740 0.2692 0.2680 0.2727 0.2889 0.3185 0.3597 0.4104 0.4589 0.4940 0.5104 0.5073 0.4605 0.3978 0.3554 0.3289 0.3120 0.3044 0.3072 0.3172 0.3307 0.3454 0.3579 0.3661 0.3676 0.3600 0.3435 0.3173 0.2846 0.2476 0.2083 0.1705 0.1356 0.1055 0.0827 17 0.4865 0.3716 0.3021 0.2712 0.2622 0.2604 0.2634 0.2723 0.2916 0.3244 0.3682 0.4229 0.4748 0.5131 0.5321 0.5317 0.4854 0.4210 0.3751 0.3422 0.3173 0.2998 0.2926 0.2926 0.2975 0.3037 0.3092 0.3116 0.3106 0.3023 0.2874 0.2657 0.2381 0.2082 0.1759 0.1458 0.1175 0.0924 0.0731 18 0.4805 0.3629 0.2932 0.2626 0.2552 0.2557 0.2608 0.2723 0.2945 0.3277 0.3749 0.4297 0.4831 0.5241 0.5445 0.5452 0.4980 0.4340 0.3855 0.3491 0.3180 0.2947 0.2810 0.2746 0.2730 0.2739 0.2754 0.2749 0.2717 0.2623 0.2485 0.2294 0.2064 0.1808 0.1525 0.1269 0.1034 0.0817 0.0652 19 0.4723 0.3507 0.2801 0.2505 0.2452 0.2489 0.2583 0.2740 0.2986 0.3357 0.3841 0.4417 0.4987 0.5416 0.5648 0.5669 0.5206 0.4546 0.4026 0.3601 0.3219 0.2892 0.2666 0.2509 0.2409 0.2342 0.2286 0.2234 0.2167 0.2074 0.1951 0.1796 0.1624 0.1424 0.1223 0.1031 0.0849 0.0691 0.0566 20 0.4688 0.3453 0.2739 0.2451 0.2407 0.2459 0.2573 0.2749 0.3009 0.3396 0.3890 0.4486 0.5064 0.5509 0.5750 0.5780 0.5330 0.4653 0.4116 0.3661 0.3232 0.2876 0.2601 0.2392 0.2252 0.2143 0.2059 0.1985 0.1899 0.1803 0.1681 0.1546 0.1391 0.1229 0.1055 0.0901 0.0755 0.0614 0.0510 TRACE= 7.212930 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 7.060405 7.060405 0.152525 38 0.063355 2 0.109093 7.169498 0.043432 37 0.034261 3 0.042121 7.211619 0.001311 36 0.006034 4 0.001268 7.212888 0.000042 35 0.001097 5 0.000039 7.212926 0.000004 34 0.000322 6 0.000002 7.212928 0.000002 33 0.000244 7 0.000000 7.212928 0.000002 32 0.000239 8 0.000000 7.212928 0.000002 31 0.000234 9 0.000000 7.212928 0.000002 30 0.000230 10 0.000000 7.212928 0.000001 29 0.000226 11 0.000000 7.212928 0.000001 28 0.000221 12 0.000000 7.212928 0.000001 27 0.000218 13 0.000000 7.212928 0.000001 26 0.000215 14 0.000000 7.212928 0.000001 25 0.000211 15 0.000000 7.212928 0.000001 24 0.000208 16 0.000000 7.212928 0.000001 23 0.000205 17 0.000000 7.212928 0.000001 22 0.000201 18 0.000000 7.212928 0.000001 21 0.000198 19 0.000000 7.212928 0.000001 20 0.000195 20 0.000000 7.212928 0.000001 19 0.000193 21 0.000000 7.212928 0.000001 18 0.000190 22 0.000000 7.212928 0.000001 17 0.000188 23 0.000000 7.212928 0.000001 16 0.000185 24 0.000000 7.212928 0.000001 15 0.000183 25 0.000000 7.212928 0.000000 14 0.000180 26 0.000000 7.212928 0.000000 13 0.000177 27 0.000000 7.212928 0.000000 12 0.000174 28 0.000000 7.212928 0.000000 11 0.000170 29 0.000000 7.212928 0.000000 10 0.000167 30 0.000000 7.212928 0.000000 9 0.000163 31 0.000000 7.212928 0.000000 8 0.000159 32 0.000000 7.212928 0.000000 7 0.000155 33 0.000000 7.212928 0.000000 6 0.000150 34 0.000000 7.212928 0.000000 5 0.000142 35 0.000000 7.212928 0.000000 4 0.000133 36 0.000000 7.212928 0.000000 3 0.000125 37 0.000000 7.212928 0.000000 2 0.000113 38 0.000000 7.212928 0.000000 1 0.000112 SEARCH OF FATAL ABSORBANCE VALUES AND FOLLOWING CORRECTIONS SOL. WAVELENGTH AND CORRECTION 8 1 0.001 12 34 0.001 17 1 0.001 TRACE= 7.213138 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 7.060604 7.060604 0.152534 38 0.063356 2 0.109099 7.169703 0.043435 37 0.034262 3 0.042127 7.211830 0.001308 36 0.006027 4 0.001266 7.213096 0.000042 35 0.001093 5 0.000039 7.213134 0.000003 34 0.000303 6 0.000001 7.213136 0.000002 33 0.000239 7 0.000000 7.213136 0.000002 32 0.000235 8 0.000000 7.213136 0.000002 31 0.000231 9 0.000000 7.213136 0.000002 30 0.000227 10 0.000000 7.213136 0.000001 29 0.000223 11 0.000000 7.213136 0.000001 28 0.000219 12 0.000000 7.213136 0.000001 27 0.000216 13 0.000000 7.213136 0.000001 26 0.000213 14 0.000000 7.213136 0.000001 25 0.000209 15 0.000000 7.213136 0.000001 24 0.000206 16 0.000000 7.213136 0.000001 23 0.000203 17 0.000000 7.213136 0.000001 22 0.000200 18 0.000000 7.213136 0.000001 21 0.000197 19 0.000000 7.213136 0.000001 20 0.000194 20 0.000000 7.213136 0.000001 19 0.000192 21 0.000000 7.213136 0.000001 18 0.000188 22 0.000000 7.213136 0.000001 17 0.000185 23 0.000000 7.213136 0.000001 16 0.000182 24 0.000000 7.213136 0.000000 15 0.000178 25 0.000000 7.213136 0.000000 14 0.000175 26 0.000000 7.213136 0.000000 13 0.000172 27 0.000000 7.213136 0.000000 12 0.000169 28 0.000000 7.213136 0.000000 11 0.000166 29 0.000000 7.213136 0.000000 10 0.000163 30 0.000000 7.213136 0.000000 9 0.000159 31 0.000000 7.213136 0.000000 8 0.000155 32 0.000000 7.213136 0.000000 7 0.000149 33 0.000000 7.213136 0.000000 6 0.000140 34 0.000000 7.213136 0.000000 5 0.000132 35 0.000000 7.213136 0.000000 4 0.000127 36 0.000000 7.213136 0.000000 3 0.000125 37 0.000000 7.213136 0.000000 2 0.000121 38 0.000000 7.213136 0.000000 1 0.000120 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 3.0000D-05 0.0000D-01 12.172 1.000 0.00 0.00 0.00 0.00 0.00********** 2 0.0000D-01 0.0000D-01 3.0000D-05 0.0000D-01 11.956 1.000 0.00 0.00 0.00 0.00 0.00********** 3 0.0000D-01 0.0000D-01 3.0000D-05 0.0000D-01 11.540 1.000 0.00 0.00 0.00 0.00 0.00********** 4 0.0000D-01 0.0000D-01 3.0000D-05 0.0000D-01 11.004 1.000 0.00 0.00 0.00 0.00 0.00********** 5 0.0000D-01 0.0000D-01 3.0000D-05 0.0000D-01 10.811 1.000 0.00 0.00 0.00 0.00 0.00********** 6 0.0000D-01 0.0000D-01 3.0000D-05 0.0000D-01 10.620 1.000 0.00 0.00 0.00 0.00 0.00********** 7 0.0000D-01 0.0000D-01 3.0000D-05 0.0000D-01 10.405 1.000 0.00 0.00 0.00 0.00 0.00********** 8 0.0000D-01 0.0000D-01 3.0000D-05 0.0000D-01 9.963 1.000 0.00 0.00 0.00 0.00 0.00********** 9 0.0000D-01 0.0000D-01 3.0000D-05 0.0000D-01 9.685 1.000 0.00 0.00 0.00 0.00 0.00********** 10 0.0000D-01 0.0000D-01 3.0000D-05 0.0000D-01 9.306 1.000 0.00 0.00 0.00 0.00 0.00********** 11 0.0000D-01 0.0000D-01 3.0000D-05 0.0000D-01 8.921 1.000 0.00 0.00 0.00 0.00 0.00********** 12 0.0000D-01 0.0000D-01 3.0000D-05 0.0000D-01 8.563 1.000 0.00 0.00 0.00 0.00 0.00********** 13 0.0000D-01 0.0000D-01 3.0000D-05 0.0000D-01 8.211 1.000 0.00 0.00 0.00 0.00 0.00********** 14 0.0000D-01 0.0000D-01 3.0000D-05 0.0000D-01 7.664 1.000 0.00 0.00 0.00 0.00 0.00********** 15 0.0000D-01 0.0000D-01 3.0000D-05 0.0000D-01 7.414 1.000 0.00 0.00 0.00 0.00 0.00********** 16 0.0000D-01 0.0000D-01 3.0000D-05 0.0000D-01 7.289 1.000 0.00 0.00 0.00 0.00 0.00********** 17 0.0000D-01 0.0000D-01 3.0000D-05 0.0000D-01 6.952 1.000 0.00 0.00 0.00 0.00 0.00********** 18 0.0000D-01 0.0000D-01 3.0000D-05 0.0000D-01 6.737 1.000 0.00 0.00 0.00 0.00 0.01********** 19 0.0000D-01 0.0000D-01 3.0000D-05 0.0000D-01 6.399 1.000 0.00 0.00 0.00 0.00 0.01********** 20 0.0000D-01 0.0000D-01 3.0000D-05 0.0000D-01 6.139 1.000 0.00 0.00 0.00 0.00 0.02********** INTERMEDIATE CALCULATIONS COEFFICIENT MATRIX CC = 0.977131D-01 -0.625170D-01 -0.616926D-02 0.317460D-02 CC = -0.625170D-01 0.636446D-01 -0.210696D-01 0.776731D-02 CC = -0.616926D-02 -0.210696D-01 0.163208D+00 -0.138085D+00 CC = 0.317460D-02 0.776731D-02 -0.138085D+00 0.131971D+00 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.299618D-01 DE = 0.275045D-03 CK= 0.333603D-01 DE = 0.877158D-03 CK= -0.393813D-01 DE = -0.104931D-01 CK= 0.309090D-01 DE = 0.914305D-02 BC(INVERT) = 0.497593D+02 0.593269D+02 0.485705D+02 0.461319D+02 BC(INVERT) = 0.593269D+02 0.891700D+02 0.706514D+02 0.672492D+02 BC(INVERT) = 0.485705D+02 0.706514D+02 0.109618D+03 0.109370D+03 BC(INVERT) = 0.461319D+02 0.672492D+02 0.109370D+03 0.116947D+03 CORRELATION MATRIX 0.100000D+01 0.890647D+00 0.100000D+01 0.657648D+00 0.714610D+00 0.100000D+01 0.604742D+00 0.658542D+00 0.965969D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA WITH THE INPUT#CONSTANTS IS 6.4444D-03 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 2.2710D-03 1 11.5014 0.0160 SHIFT= 0.0014 2 21.2935 0.0214 SHIFT= 0.4935 3 30.0653 0.0238 SHIFT= -0.0347 4 36.9688 0.0246 SHIFT= 0.1688 1 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.127351D+00 -0.145924D+00 0.368859D-01 0.561648D-02 CC = -0.145924D+00 0.199158D+00 -0.694254D-01 0.332881D-02 CC = 0.368859D-01 -0.694254D-01 0.162748D+00 -0.132442D+00 CC = 0.561648D-02 0.332881D-02 -0.132442D+00 0.128628D+00 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.163565D-01 DE = -0.181974D-03 CK= -0.208479D-01 DE = 0.117011D-02 CK= 0.675288D-02 DE = -0.109605D-01 CK= -0.640668D-03 DE = 0.985108D-02 BC(INVERT) = 0.796131D+02 0.921897D+02 0.101872D+03 0.990303D+02 BC(INVERT) = 0.921897D+02 0.136205D+03 0.191650D+03 0.189782D+03 BC(INVERT) = 0.101872D+03 0.191650D+03 0.352613D+03 0.353660D+03 BC(INVERT) = 0.990303D+02 0.189782D+03 0.353660D+03 0.362684D+03 CORRELATION MATRIX 0.100000D+01 0.885306D+00 0.100000D+01 0.608014D+00 0.874506D+00 0.100000D+01 0.582789D+00 0.853874D+00 0.988945D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.0409D-03 1 11.5061 0.0093 SHIFT= 0.0047 2 21.1344 0.0121 SHIFT= -0.1591 3 29.8906 0.0195 SHIFT= -0.1747 4 36.7879 0.0198 SHIFT= -0.1809 2 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.151756D+00 -0.152913D+00 0.271310D-01 0.421064D-02 CC = -0.152913D+00 0.178979D+00 -0.473843D-01 0.554821D-02 CC = 0.271310D-01 -0.473843D-01 0.144512D+00 -0.127137D+00 CC = 0.421064D-02 0.554821D-02 -0.127137D+00 0.122696D+00 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.651986D-03 DE = -0.209342D-03 CK= 0.115596D-02 DE = 0.111884D-02 CK= -0.784292D-03 DE = -0.106261D-01 CK= 0.258652D-03 DE = 0.958413D-02 BC(INVERT) = 0.675900D+02 0.792764D+02 0.917650D+02 0.891828D+02 BC(INVERT) = 0.792764D+02 0.116239D+03 0.183444D+03 0.182108D+03 BC(INVERT) = 0.917650D+02 0.183444D+03 0.450027D+03 0.454875D+03 BC(INVERT) = 0.891828D+02 0.182108D+03 0.454875D+03 0.468197D+03 CORRELATION MATRIX 0.100000D+01 0.894389D+00 0.100000D+01 0.526158D+00 0.802061D+00 0.100000D+01 0.501332D+00 0.780617D+00 0.990965D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.0141D-03 1 11.5048 0.0083 SHIFT= -0.0013 2 21.1203 0.0109 SHIFT= -0.0141 3 29.8076 0.0215 SHIFT= -0.0831 4 36.7046 0.0219 SHIFT= -0.0833 3 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.168111D+00 -0.166616D+00 0.260350D-01 0.409794D-02 CC = -0.166616D+00 0.189340D+00 -0.447833D-01 0.551043D-02 CC = 0.260350D-01 -0.447833D-01 0.136389D+00 -0.120730D+00 CC = 0.409794D-02 0.551043D-02 -0.120730D+00 0.116387D+00 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.186577D-03 DE = -0.246304D-03 CK= 0.256514D-03 DE = 0.114975D-02 CK= -0.227471D-03 DE = -0.103555D-01 CK= 0.115282D-03 DE = 0.932237D-02 BC(INVERT) = 0.660738D+02 0.768029D+02 0.895902D+02 0.869702D+02 BC(INVERT) = 0.768029D+02 0.108410D+03 0.171157D+03 0.169706D+03 BC(INVERT) = 0.895902D+02 0.171157D+03 0.445837D+03 0.451214D+03 BC(INVERT) = 0.869702D+02 0.169706D+03 0.451214D+03 0.465544D+03 CORRELATION MATRIX 0.100000D+01 0.907460D+00 0.100000D+01 0.521985D+00 0.778522D+00 0.100000D+01 0.495879D+00 0.755408D+00 0.990407D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.0126D-03 1 11.5018 0.0082 SHIFT= -0.0030 2 21.1144 0.0105 SHIFT= -0.0059 3 29.7854 0.0214 SHIFT= -0.0222 4 36.6830 0.0218 SHIFT= -0.0217 4 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.171955D+00 -0.169736D+00 0.257505D-01 0.406457D-02 CC = -0.169736D+00 0.191608D+00 -0.441333D-01 0.548968D-02 CC = 0.257505D-01 -0.441333D-01 0.134492D+00 -0.119248D+00 CC = 0.406457D-02 0.548968D-02 -0.119248D+00 0.114965D+00 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.171902D-04 DE = -0.255756D-03 CK= 0.269537D-04 DE = 0.115506D-02 CK= -0.484343D-04 DE = -0.102925D-01 CK= 0.279384D-04 DE = 0.926380D-02 BC(INVERT) = 0.655625D+02 0.760620D+02 0.887934D+02 0.861515D+02 BC(INVERT) = 0.760620D+02 0.106575D+03 0.168252D+03 0.166742D+03 BC(INVERT) = 0.887934D+02 0.168252D+03 0.445008D+03 0.450414D+03 BC(INVERT) = 0.861515D+02 0.166742D+03 0.450414D+03 0.464885D+03 CORRELATION MATRIX 0.100000D+01 0.909940D+00 0.100000D+01 0.519839D+00 0.772590D+00 0.100000D+01 0.493472D+00 0.749110D+00 0.990273D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.0126D-03 1 11.5008 0.0082 SHIFT= -0.0010 2 21.1125 0.0105 SHIFT= -0.0019 3 29.7794 0.0214 SHIFT= -0.0060 4 36.6772 0.0218 SHIFT= -0.0058 5 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.172934D+00 -0.170496D+00 0.256600D-01 0.405315D-02 CC = -0.170496D+00 0.192115D+00 -0.439409D-01 0.548744D-02 CC = 0.256600D-01 -0.439409D-01 0.134005D+00 -0.118877D+00 CC = 0.405315D-02 0.548744D-02 -0.118877D+00 0.114610D+00 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.317066D-05 DE = -0.258154D-03 CK= 0.507554D-05 DE = 0.115619D-02 CK= -0.120365D-04 DE = -0.102765D-01 CK= 0.723026D-05 DE = 0.924910D-02 BC(INVERT) = 0.654047D+02 0.758431D+02 0.885449D+02 0.858968D+02 BC(INVERT) = 0.758431D+02 0.106076D+03 0.167463D+03 0.165936D+03 BC(INVERT) = 0.885449D+02 0.167463D+03 0.444833D+03 0.450244D+03 BC(INVERT) = 0.858968D+02 0.165936D+03 0.450244D+03 0.464747D+03 CORRELATION MATRIX 0.100000D+01 0.910548D+00 0.100000D+01 0.519111D+00 0.770925D+00 0.100000D+01 0.492679D+00 0.747350D+00 0.990240D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.0126D-03 1 11.5006 0.0082 SHIFT= -0.0003 2 21.1119 0.0104 SHIFT= -0.0005 3 29.7779 0.0214 SHIFT= -0.0015 4 36.6757 0.0218 SHIFT= -0.0015 6 CYCLE(S) CALCULATED *** CONVERGENCE ACHIEVED IN 6 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 0.7988 0.8131 0.8308 0.8352 0.8118 0.7527 0.6669 0.5780 0.5133 0.4836 0.4869 0.5132 0.5502 0.5870 0.6167 0.6368 0.6398 0.6153 0.5837 0.5526 0.5183 0.4822 0.4559 0.4405 0.4341 0.4286 0.4185 0.4014 0.3784 0.3477 0.3144 0.2802 0.2487 0.2205 0.1959 0.1747 0.1561 0.1384 0.1244 2 0.7882 0.8030 0.8213 0.8270 0.8048 0.7469 0.6616 0.5746 0.5098 0.4808 0.4843 0.5106 0.5472 0.5840 0.6129 0.6323 0.6345 0.6098 0.5772 0.5446 0.5102 0.4751 0.4490 0.4363 0.4315 0.4290 0.4229 0.4097 0.3887 0.3605 0.3266 0.2929 0.2607 0.2302 0.2030 0.1797 0.1582 0.1388 0.1230 3 0.7637 0.7800 0.8006 0.8088 0.7896 0.7355 0.6533 0.5677 0.5047 0.4762 0.4810 0.5069 0.5431 0.5789 0.6067 0.6242 0.6242 0.5969 0.5631 0.5292 0.4928 0.4592 0.4356 0.4264 0.4289 0.4341 0.4359 0.4304 0.4156 0.3923 0.3610 0.3256 0.2898 0.2546 0.2215 0.1912 0.1643 0.1400 0.1204 4 0.7343 0.7498 0.7713 0.7814 0.7669 0.7169 0.6385 0.5571 0.4974 0.4721 0.4782 0.5050 0.5412 0.5754 0.6010 0.6161 0.6123 0.5824 0.5460 0.5099 0.4733 0.4404 0.4207 0.4174 0.4273 0.4418 0.4524 0.4568 0.4506 0.4319 0.4028 0.3676 0.3266 0.2856 0.2443 0.2065 0.1713 0.1403 0.1160 5 0.7236 0.7376 0.7575 0.7679 0.7542 0.7061 0.6300 0.5497 0.4925 0.4690 0.4758 0.5036 0.5397 0.5733 0.5984 0.6125 0.6066 0.5754 0.5378 0.5024 0.4668 0.4341 0.4157 0.4142 0.4260 0.4427 0.4566 0.4638 0.4590 0.4416 0.4140 0.3785 0.3365 0.2942 0.2501 0.2104 0.1731 0.1409 0.1157 6 0.7139 0.7235 0.7417 0.7516 0.7383 0.6922 0.6197 0.5423 0.4872 0.4653 0.4737 0.5016 0.5382 0.5719 0.5956 0.6084 0.6015 0.5687 0.5304 0.4946 0.4597 0.4282 0.4117 0.4123 0.4260 0.4445 0.4608 0.4696 0.4669 0.4510 0.4237 0.3881 0.3451 0.3017 0.2556 0.2145 0.1756 0.1422 0.1152 7 0.7000 0.7044 0.7185 0.7268 0.7145 0.6708 0.6012 0.5295 0.4780 0.4600 0.4698 0.4995 0.5364 0.5693 0.5921 0.6037 0.5934 0.5584 0.5192 0.4850 0.4506 0.4213 0.4066 0.4092 0.4242 0.4447 0.4630 0.4732 0.4721 0.4575 0.4314 0.3946 0.3531 0.3068 0.2601 0.2171 0.1769 0.1419 0.1141 8 0.6651 0.6478 0.6469 0.6481 0.6363 0.6000 0.5437 0.4856 0.4486 0.4402 0.4576 0.4912 0.5291 0.5610 0.5810 0.5882 0.5693 0.5277 0.4880 0.4544 0.4257 0.4029 0.3947 0.4020 0.4213 0.4445 0.4652 0.4783 0.4796 0.4678 0.4424 0.4067 0.3641 0.3169 0.2677 0.2225 0.1796 0.1432 0.1139 9 0.6354 0.6004 0.5856 0.5796 0.5677 0.5378 0.4921 0.4467 0.4217 0.4220 0.4454 0.4830 0.5225 0.5532 0.5707 0.5739 0.5471 0.5002 0.4598 0.4290 0.4041 0.3869 0.3842 0.3956 0.4174 0.4419 0.4638 0.4784 0.4805 0.4694 0.4457 0.4112 0.3670 0.3198 0.2696 0.2236 0.1805 0.1428 0.1127 10 0.5937 0.5312 0.4958 0.4793 0.4666 0.4449 0.4149 0.3891 0.3800 0.3930 0.4252 0.4672 0.5091 0.5388 0.5523 0.5505 0.5140 0.4590 0.4182 0.3906 0.3726 0.3636 0.3688 0.3856 0.4098 0.4366 0.4594 0.4745 0.4788 0.4690 0.4467 0.4113 0.3691 0.3213 0.2709 0.2235 0.1797 0.1411 0.1112 11 0.5557 0.4705 0.4184 0.3936 0.3801 0.3654 0.3480 0.3368 0.3408 0.3631 0.4003 0.4460 0.4890 0.5181 0.5294 0.5237 0.4794 0.4199 0.3793 0.3556 0.3427 0.3411 0.3524 0.3731 0.3998 0.4270 0.4497 0.4657 0.4707 0.4621 0.4411 0.4076 0.3647 0.3176 0.2668 0.2196 0.1751 0.1371 0.1072 12 0.5349 0.4377 0.3771 0.3477 0.3341 0.3225 0.3117 0.3071 0.3169 0.3427 0.3825 0.4290 0.4731 0.5026 0.5135 0.5066 0.4596 0.3973 0.3574 0.3364 0.3269 0.3289 0.3435 0.3658 0.3932 0.4205 0.4433 0.4589 0.4643 0.4567 0.4363 0.4036 0.3618 0.3143 0.2644 0.2169 0.1722 0.1343 0.1051 13 0.5213 0.4182 0.3531 0.3215 0.3077 0.2984 0.2903 0.2893 0.3015 0.3280 0.3675 0.4150 0.4595 0.4897 0.5016 0.4948 0.4471 0.3847 0.3455 0.3254 0.3170 0.3207 0.3354 0.3580 0.3838 0.4096 0.4319 0.4465 0.4517 0.4450 0.4247 0.3937 0.3524 0.3066 0.2573 0.2105 0.1670 0.1300 0.1009 14 0.5069 0.3996 0.3325 0.3002 0.2872 0.2797 0.2751 0.2772 0.2911 0.3183 0.3585 0.4068 0.4532 0.4857 0.4988 0.4946 0.4469 0.3844 0.3449 0.3233 0.3120 0.3123 0.3226 0.3402 0.3613 0.3831 0.4012 0.4133 0.4174 0.4102 0.3914 0.3629 0.3246 0.2824 0.2366 0.1938 0.1541 0.1195 0.0925 15 0.5002 0.3906 0.3224 0.2905 0.2787 0.2728 0.2700 0.2738 0.2897 0.3180 0.3596 0.4088 0.4567 0.4908 0.5059 0.5027 0.4557 0.3925 0.3513 0.3273 0.3123 0.3077 0.3130 0.3256 0.3429 0.3595 0.3747 0.3836 0.3860 0.3790 0.3613 0.3341 0.2999 0.2608 0.2187 0.1796 0.1427 0.1109 0.0863 16 0.4954 0.3848 0.3165 0.2848 0.2740 0.2692 0.2680 0.2727 0.2889 0.3185 0.3597 0.4104 0.4589 0.4940 0.5104 0.5073 0.4605 0.3978 0.3554 0.3289 0.3120 0.3044 0.3072 0.3172 0.3307 0.3454 0.3579 0.3661 0.3676 0.3600 0.3435 0.3173 0.2846 0.2476 0.2083 0.1705 0.1356 0.1055 0.0827 17 0.4880 0.3716 0.3021 0.2712 0.2622 0.2604 0.2634 0.2723 0.2916 0.3244 0.3682 0.4229 0.4748 0.5131 0.5321 0.5317 0.4854 0.4210 0.3751 0.3422 0.3173 0.2998 0.2926 0.2926 0.2975 0.3037 0.3092 0.3116 0.3106 0.3023 0.2874 0.2657 0.2381 0.2082 0.1759 0.1458 0.1175 0.0924 0.0731 18 0.4805 0.3629 0.2932 0.2626 0.2552 0.2557 0.2608 0.2723 0.2945 0.3277 0.3749 0.4297 0.4831 0.5241 0.5445 0.5452 0.4980 0.4340 0.3855 0.3491 0.3180 0.2947 0.2810 0.2746 0.2730 0.2739 0.2754 0.2749 0.2717 0.2623 0.2485 0.2294 0.2064 0.1808 0.1525 0.1269 0.1034 0.0817 0.0652 19 0.4723 0.3507 0.2801 0.2505 0.2452 0.2489 0.2583 0.2740 0.2986 0.3357 0.3841 0.4417 0.4987 0.5416 0.5648 0.5669 0.5206 0.4546 0.4026 0.3601 0.3219 0.2892 0.2666 0.2509 0.2409 0.2342 0.2286 0.2234 0.2167 0.2074 0.1951 0.1796 0.1624 0.1424 0.1223 0.1031 0.0849 0.0691 0.0566 20 0.4688 0.3453 0.2739 0.2451 0.2407 0.2459 0.2573 0.2749 0.3009 0.3396 0.3890 0.4486 0.5064 0.5509 0.5750 0.5780 0.5330 0.4653 0.4116 0.3661 0.3232 0.2876 0.2601 0.2392 0.2252 0.2143 0.2059 0.1985 0.1899 0.1803 0.1681 0.1546 0.1391 0.1229 0.1055 0.0901 0.0755 0.0614 0.0510 ***************************************************************************************************************************** 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 -0.0016 -0.0014 -0.0014 -0.0013 -0.0014 -0.0013 -0.0015 -0.0008 -0.0012 -0.0012 -0.0011 -0.0013 -0.0014 -0.0013 -0.0014 -0.0016 -0.0014 -0.0014 -0.0013 -0.0018 -0.0021 -0.0014 -0.0018 -0.0014 -0.0014 -0.0012 -0.0007 -0.0001 -0.0003 0.0003 -0.0004 -0.0001 0.0001 -0.0001 0.0000 0.0000 -0.0002 -0.0001 -0.0002 2 0.0005 0.0006 0.0009 0.0007 0.0007 0.0008 0.0010 0.0004 0.0007 0.0004 0.0006 0.0004 0.0005 0.0003 0.0005 0.0005 0.0005 0.0002 0.0005 0.0008 0.0004 0.0003 0.0006 -0.0001 0.0005 0.0005 0.0001 -0.0003 -0.0002 -0.0004 0.0003 -0.0003 -0.0007 -0.0004 -0.0001 -0.0004 0.0000 -0.0001 0.0002 3 0.0024 0.0021 0.0018 0.0017 0.0019 0.0015 0.0012 0.0010 0.0011 0.0017 0.0012 0.0017 0.0019 0.0018 0.0017 0.0019 0.0018 0.0022 0.0017 0.0019 0.0027 0.0018 0.0019 0.0021 0.0013 0.0009 0.0004 -0.0001 0.0001 -0.0007 -0.0007 -0.0001 -0.0003 -0.0001 -0.0005 0.0002 -0.0002 -0.0002 -0.0001 4 -0.0005 -0.0009 -0.0012 -0.0008 -0.0010 -0.0007 -0.0002 -0.0007 -0.0005 -0.0003 -0.0005 -0.0002 -0.0003 -0.0002 -0.0001 -0.0001 -0.0002 -0.0004 -0.0008 0.0000 0.0006 0.0003 0.0003 0.0005 0.0003 0.0000 0.0009 0.0008 0.0005 0.0007 0.0012 0.0008 0.0014 0.0011 0.0006 0.0006 0.0006 0.0008 0.0006 5 -0.0004 -0.0011 -0.0008 -0.0007 -0.0006 -0.0005 -0.0002 0.0003 0.0000 -0.0002 -0.0001 -0.0003 -0.0002 0.0000 -0.0002 -0.0001 0.0002 0.0001 0.0002 0.0000 -0.0002 0.0002 0.0003 0.0006 0.0007 0.0007 0.0010 0.0008 0.0012 0.0017 0.0014 0.0012 0.0016 0.0010 0.0011 0.0009 0.0009 0.0006 -0.0001 6 -0.0011 -0.0005 -0.0006 -0.0006 -0.0002 -0.0002 -0.0009 -0.0005 -0.0004 -0.0002 -0.0004 -0.0001 -0.0003 -0.0005 -0.0001 0.0001 -0.0004 -0.0004 -0.0003 0.0000 -0.0004 0.0000 -0.0003 -0.0004 -0.0004 -0.0001 -0.0001 0.0000 0.0001 0.0003 0.0004 0.0002 0.0008 0.0001 0.0004 0.0001 -0.0001 -0.0004 -0.0003 7 0.0001 0.0002 0.0004 0.0003 0.0002 0.0003 0.0005 -0.0004 0.0001 -0.0005 -0.0001 -0.0004 -0.0005 -0.0004 -0.0003 -0.0003 -0.0002 -0.0001 0.0004 -0.0007 -0.0003 -0.0003 -0.0003 -0.0004 0.0001 0.0002 -0.0002 0.0003 0.0002 0.0003 -0.0001 0.0008 -0.0006 0.0005 0.0001 0.0002 0.0000 0.0001 0.0002 8 0.0003 0.0015 0.0016 0.0013 0.0011 0.0010 0.0005 0.0006 0.0001 0.0001 0.0000 -0.0001 0.0003 0.0000 -0.0002 -0.0004 -0.0003 -0.0001 -0.0003 0.0002 -0.0006 -0.0009 -0.0008 -0.0009 -0.0011 -0.0010 -0.0012 -0.0013 -0.0015 -0.0022 -0.0019 -0.0018 -0.0025 -0.0019 -0.0017 -0.0014 -0.0008 -0.0009 -0.0005 9 0.0007 0.0004 0.0003 0.0003 0.0000 -0.0004 -0.0002 0.0004 -0.0001 0.0002 0.0004 0.0000 0.0001 0.0002 -0.0003 -0.0004 0.0001 -0.0001 -0.0002 -0.0004 -0.0004 -0.0005 -0.0005 -0.0007 -0.0010 -0.0007 -0.0011 -0.0014 -0.0012 -0.0014 -0.0016 -0.0024 -0.0015 -0.0015 -0.0010 -0.0010 -0.0010 -0.0006 0.0000 10 -0.0006 -0.0015 -0.0018 -0.0017 -0.0017 -0.0014 -0.0010 -0.0009 -0.0003 0.0002 0.0000 0.0002 0.0000 -0.0001 0.0000 -0.0005 -0.0008 -0.0007 -0.0009 -0.0007 -0.0009 -0.0006 -0.0005 -0.0006 -0.0001 -0.0005 -0.0006 -0.0003 -0.0007 -0.0005 -0.0006 0.0002 -0.0005 -0.0004 -0.0005 -0.0001 -0.0005 0.0001 0.0000 11 0.0011 0.0011 0.0012 0.0012 0.0015 0.0015 0.0015 0.0012 0.0012 0.0010 0.0013 0.0013 0.0015 0.0015 0.0017 0.0018 0.0019 0.0013 0.0013 0.0012 0.0016 0.0015 0.0017 0.0018 0.0017 0.0019 0.0024 0.0022 0.0023 0.0026 0.0025 0.0023 0.0028 0.0021 0.0021 0.0017 0.0017 0.0012 0.0010 12 -0.0008 -0.0003 -0.0003 -0.0002 -0.0002 -0.0001 -0.0004 -0.0005 -0.0006 -0.0009 -0.0013 -0.0010 -0.0011 -0.0011 -0.0009 -0.0005 -0.0006 -0.0002 0.0000 -0.0001 0.0001 0.0002 -0.0001 0.0002 -0.0001 -0.0003 -0.0001 -0.0001 0.0001 0.0002 0.0002 0.0003 0.0001 0.0005 0.0000 -0.0001 0.0002 -0.0001 -0.0006 13 -0.0010 -0.0005 -0.0001 0.0000 0.0001 -0.0003 -0.0003 -0.0007 -0.0011 -0.0013 -0.0013 -0.0015 -0.0014 -0.0013 -0.0015 -0.0008 -0.0009 -0.0006 -0.0004 -0.0001 0.0000 -0.0003 -0.0004 -0.0006 -0.0003 -0.0002 -0.0004 -0.0002 0.0001 -0.0002 0.0003 -0.0002 0.0000 -0.0002 -0.0003 -0.0002 -0.0003 -0.0006 -0.0005 14 -0.0004 -0.0008 -0.0010 -0.0010 -0.0008 -0.0008 -0.0009 -0.0011 -0.0008 -0.0006 -0.0007 -0.0006 -0.0007 -0.0006 -0.0001 -0.0005 -0.0002 -0.0001 -0.0003 -0.0005 -0.0003 -0.0009 -0.0010 -0.0011 -0.0010 -0.0016 -0.0015 -0.0018 -0.0019 -0.0018 -0.0016 -0.0019 -0.0013 -0.0013 -0.0008 -0.0008 -0.0011 -0.0008 -0.0003 15 0.0002 -0.0001 0.0000 -0.0001 -0.0001 -0.0001 0.0001 0.0003 -0.0001 0.0003 0.0000 0.0005 0.0004 0.0004 0.0004 0.0000 -0.0002 0.0002 0.0001 -0.0003 -0.0002 -0.0002 0.0001 0.0004 -0.0002 0.0003 0.0000 0.0003 0.0005 0.0002 0.0002 0.0005 0.0000 0.0001 0.0004 0.0001 0.0002 0.0003 0.0004 16 0.0018 0.0011 0.0009 0.0008 0.0004 0.0005 0.0004 0.0008 0.0012 0.0011 0.0018 0.0017 0.0019 0.0019 0.0015 0.0017 0.0014 0.0010 0.0010 0.0012 0.0008 0.0010 0.0008 0.0007 0.0011 0.0011 0.0012 0.0008 0.0008 0.0009 0.0003 0.0009 0.0005 0.0007 0.0003 0.0009 0.0011 0.0011 0.0006 17 -0.0006 0.0005 0.0006 0.0004 0.0006 0.0007 0.0006 0.0008 0.0011 0.0006 0.0012 -0.0002 -0.0003 -0.0004 -0.0007 -0.0012 -0.0014 -0.0013 -0.0014 -0.0009 -0.0013 -0.0006 -0.0004 -0.0004 -0.0005 -0.0003 0.0000 0.0004 -0.0001 -0.0001 -0.0005 -0.0006 -0.0001 -0.0004 -0.0006 -0.0008 -0.0007 -0.0005 -0.0004 18 0.0005 0.0001 -0.0001 0.0002 0.0001 0.0002 0.0006 0.0009 0.0004 0.0015 0.0004 0.0009 0.0013 0.0006 0.0008 0.0005 0.0014 0.0003 0.0003 0.0001 0.0003 0.0005 0.0005 0.0003 0.0005 0.0004 0.0001 0.0000 -0.0005 0.0002 -0.0001 -0.0001 -0.0003 -0.0005 0.0003 0.0004 0.0000 0.0004 0.0005 19 0.0003 0.0003 0.0002 0.0003 0.0003 0.0002 0.0000 -0.0003 -0.0004 -0.0005 -0.0005 -0.0002 -0.0006 -0.0003 -0.0005 -0.0003 0.0000 -0.0001 0.0000 0.0000 -0.0002 0.0006 0.0006 0.0005 0.0008 0.0007 0.0012 0.0012 0.0014 0.0012 0.0011 0.0010 0.0004 0.0007 0.0000 0.0001 0.0004 -0.0004 -0.0004 20 -0.0008 -0.0008 -0.0005 -0.0007 -0.0005 -0.0006 -0.0007 -0.0009 -0.0008 -0.0011 -0.0008 -0.0009 -0.0007 -0.0005 -0.0002 0.0001 -0.0006 0.0003 0.0002 0.0001 0.0005 -0.0007 -0.0008 -0.0006 -0.0009 -0.0010 -0.0012 -0.0014 -0.0010 -0.0012 -0.0006 -0.0007 0.0000 -0.0002 0.0000 -0.0001 -0.0002 0.0001 0.0000 ***************************************************************************************************************************** STATISTICAL ANALYSIS OF RESIDUALS - - - EACH SPECTRUM HAS 35 DEGREES OF FREEDOM SOLN. ARITH. MEAN MEAN DEVIAT. STAND. DEV. VARIANCE SKEWNESS CURTOSIS ERROR SQ.SUM RFACTOR 1 -9.82510D-04 1.00185D-03 1.23873D-03 1.53445D-06 -1.18601D+00 1.46202D+00 5.37057D-05 2.22508D-03 2 2.84637D-04 4.41300D-04 5.25378D-04 2.76022D-07 9.63431D-01 1.59745D+00 9.66077D-06 9.49015D-04 3 1.09540D-03 1.24966D-03 1.54993D-03 2.40228D-06 1.20631D+00 1.56739D+00 8.40797D-05 2.82541D-03 4 8.33615D-05 5.72533D-04 7.06716D-04 4.99447D-07 3.89374D-01 1.88957D+00 1.74807D-05 1.30160D-03 5 2.79586D-04 5.80279D-04 7.84227D-04 6.15013D-07 1.14747D+00 2.45711D+00 2.15254D-05 1.45442D-03 6 -1.95125D-04 3.28669D-04 4.33935D-04 1.88300D-07 -1.00222D+00 2.85928D+00 6.59049D-06 8.11153D-04 7 -1.65372D-05 2.96238D-04 3.61661D-04 1.30798D-07 -1.15383D-01 2.01142D+00 4.57795D-06 6.85559D-04 8 -4.51381D-04 8.90489D-04 1.16863D-03 1.36569D-06 -9.76673D-01 2.19042D+00 4.77991D-05 2.32023D-03 9 -4.72367D-04 6.30819D-04 8.81972D-04 7.77874D-07 -1.59685D+00 3.22180D+00 2.72256D-05 1.82911D-03 10 -5.62185D-04 5.96061D-04 8.05468D-04 6.48779D-07 -1.55452D+00 2.79500D+00 2.27073D-05 1.78797D-03 11 1.64883D-03 1.64883D-03 1.81025D-03 3.27701D-06 1.06112D+00 1.20179D+00 1.14695D-04 4.30571D-03 12 -2.64310D-04 3.77780D-04 5.40906D-04 2.92580D-07 -1.59246D+00 3.16362D+00 1.02403D-05 1.34143D-03 13 -5.08702D-04 5.33706D-04 7.38315D-04 5.45110D-07 -1.55326D+00 2.68065D+00 1.90788D-05 1.89396D-03 14 -9.01429D-04 9.01429D-04 1.08292D-03 1.17271D-06 -1.26022D+00 1.76318D+00 4.10447D-05 2.89637D-03 15 1.32646D-04 2.25639D-04 2.80587D-04 7.87293D-08 1.08344D+00 1.83972D+00 2.75553D-06 7.68444D-04 16 1.01314D-03 1.01314D-03 1.16105D-03 1.34803D-06 1.16287D+00 1.48179D+00 4.71812D-05 3.22419D-03 17 -2.42709D-04 6.18768D-04 7.54154D-04 5.68749D-07 -6.79294D-01 1.93846D+00 1.99062D-05 2.14982D-03 18 3.55568D-04 4.38599D-04 5.95538D-04 3.54666D-07 1.59008D+00 3.28571D+00 1.24133D-05 1.72850D-03 19 2.29089D-04 4.74523D-04 6.37108D-04 4.05907D-07 1.32042D+00 2.62696D+00 1.42067D-05 1.87722D-03 20 -5.25002D-04 5.90817D-04 7.33912D-04 5.38627D-07 -1.23536D+00 1.71160D+00 1.88520D-05 2.17137D-03 ***************************************************************************************************************************** 780 3.49525D-17 6.70557D-04 1.01259D-03 1.02535D-06 2.94317D-01 2.43116D+00 5.95727D-04 2.00452D-03 ***************************************************************************************************************************** 1 CONCENTRATION MATRIX Q(NUMPH,NSPECIES) FREE M1 FREE M2 FREE L1 FREE L2 SOLN. 1 0.0000E-01 0.0000E-01 2.4718E-05 0.0000E-01 SOLN. 2 0.0000E-01 0.0000E-01 2.2190E-05 0.0000E-01 SOLN. 3 0.0000E-01 0.0000E-01 1.5593E-05 0.0000E-01 SOLN. 4 0.0000E-01 0.0000E-01 7.0340E-06 0.0000E-01 SOLN. 5 0.0000E-01 0.0000E-01 4.8355E-06 0.0000E-01 SOLN. 6 0.0000E-01 0.0000E-01 3.2090E-06 0.0000E-01 SOLN. 7 0.0000E-01 0.0000E-01 1.9352E-06 0.0000E-01 SOLN. 8 0.0000E-01 0.0000E-01 5.8140E-07 0.0000E-01 SOLN. 9 0.0000E-01 0.0000E-01 2.3642E-07 0.0000E-01 SOLN. 10 0.0000E-01 0.0000E-01 5.4904E-08 0.0000E-01 SOLN. 11 0.0000E-01 0.0000E-01 9.1261E-09 0.0000E-01 SOLN. 12 0.0000E-01 0.0000E-01 1.2996E-09 0.0000E-01 SOLN. 13 0.0000E-01 0.0000E-01 1.5205E-10 0.0000E-01 SOLN. 14 0.0000E-01 0.0000E-01 3.8616E-12 0.0000E-01 SOLN. 15 0.0000E-01 0.0000E-01 6.4180E-13 0.0000E-01 SOLN. 16 0.0000E-01 0.0000E-01 2.5431E-13 0.0000E-01 SOLN. 17 0.0000E-01 0.0000E-01 1.8882E-14 0.0000E-01 SOLN. 18 0.0000E-01 0.0000E-01 3.3063E-15 0.0000E-01 SOLN. 19 0.0000E-01 0.0000E-01 1.8935E-16 0.0000E-01 SOLN. 20 0.0000E-01 0.0000E-01 1.9387E-17 0.0000E-01 NSPECIES 1 2 3 4 SOLN. 1 5.2673E-06 1.4486E-08 4.5173E-12 2.4026E-17 SOLN. 2 7.7753E-06 3.5163E-08 1.8031E-11 1.5769E-16 SOLN. 3 1.4239E-05 1.6783E-07 2.2428E-10 5.1119E-15 SOLN. 4 2.2068E-05 8.9360E-07 4.1027E-09 3.2126E-13 SOLN. 5 2.3660E-05 1.4941E-06 1.0698E-08 1.3065E-12 SOLN. 6 2.4375E-05 2.3895E-06 2.6561E-08 5.0354E-12 SOLN. 7 2.4115E-05 3.8785E-06 7.0728E-08 2.1998E-11 SOLN. 8 2.0047E-05 8.9212E-06 4.5014E-07 3.8738E-10 SOLN. 9 1.5462E-05 1.3051E-05 1.2490E-06 2.0387E-09 SOLN. 10 8.5935E-06 1.7360E-05 3.9762E-06 1.5533E-08 SOLN. 11 3.4662E-06 1.6991E-05 9.4439E-06 8.9525E-08 SOLN. 12 1.1256E-06 1.2582E-05 1.5947E-05 3.4472E-07 SOLN. 13 2.9618E-07 7.4462E-06 2.1226E-05 1.0319E-06 SOLN. 14 2.6506E-08 2.3481E-06 2.3585E-05 4.0405E-06 SOLN. 15 7.8338E-09 1.2341E-06 2.2043E-05 6.7153E-06 SOLN. 16 4.1393E-09 8.6956E-07 2.0712E-05 8.4143E-06 SOLN. 17 6.6774E-10 3.0478E-07 1.5773E-05 1.3922E-05 SOLN. 18 1.9183E-10 1.4364E-07 1.2196E-05 1.7660E-05 SOLN. 19 2.3925E-11 3.9014E-08 7.2134E-06 2.2748E-05 SOLN. 20 4.4573E-12 1.3227E-08 4.4501E-06 2.5537E-05 MOLAR ABSORPTIVITIES OF INDIVIDUAL SPECIES CALCULATED BY PROGRAM USING MULTIPLE REGRESSION ALGORITHM. HEADING 1#REFERS TO THE SPECIES Sily(1)H(1) HEADING 2#REFERS TO THE SPECIES Sily(1)H(2) HEADING 3#REFERS TO THE SPECIES Sily(1)H(3) HEADING 4#REFERS TO THE SPECIES Sily(1)H(4) HEADING 5#REFERS TO THE SPECIES Sily WAVELENGTH 1 2 3 4 5 243.00 2.3850D+04 1.8366D+04 1.6988D+04 1.5358D+04 2.7157D+04 246.00 2.4520D+04 1.5196D+04 1.3464D+04 1.1135D+04 2.7602D+04 249.00 2.5393D+04 1.3224D+04 1.1212D+04 8.7452D+03 2.8133D+04 252.00 2.5881D+04 1.2288D+04 1.0096D+04 7.8051D+03 2.8213D+04 255.00 2.5508D+04 1.1858D+04 9.6098D+03 7.7228D+03 2.7342D+04 258.00 2.3922D+04 1.1494D+04 9.2879D+03 7.9818D+03 2.5295D+04 261.00 2.1341D+04 1.1129D+04 9.0460D+03 8.4655D+03 2.2365D+04 264.00 1.8587D+04 1.1024D+04 9.0210D+03 9.1520D+03 1.9384D+04 267.00 1.6577D+04 1.1451D+04 9.4153D+03 1.0107D+04 1.7178D+04 270.00 1.5722D+04 1.2456D+04 1.0245D+04 1.1463D+04 1.6156D+04 273.00 1.5899D+04 1.3923D+04 1.1507D+04 1.3191D+04 1.6259D+04 276.00 1.6781D+04 1.5565D+04 1.3044D+04 1.5248D+04 1.7126D+04 279.00 1.7965D+04 1.7031D+04 1.4516D+04 1.7264D+04 1.8362D+04 282.00 1.9082D+04 1.7948D+04 1.5532D+04 1.8839D+04 1.9619D+04 285.00 1.9908D+04 1.8223D+04 1.5931D+04 1.9722D+04 2.0639D+04 288.00 2.0382D+04 1.7902D+04 1.5741D+04 1.9885D+04 2.1347D+04 291.00 2.0222D+04 1.6222D+04 1.4155D+04 1.8372D+04 2.1506D+04 294.00 1.9193D+04 1.4044D+04 1.2115D+04 1.6113D+04 2.0740D+04 297.00 1.7903D+04 1.2605D+04 1.0899D+04 1.4220D+04 1.9739D+04 300.00 1.6658D+04 1.1772D+04 1.0351D+04 1.2531D+04 1.8724D+04 303.00 1.5399D+04 1.1388D+04 1.0197D+04 1.0891D+04 1.7597D+04 306.00 1.4279D+04 1.1391D+04 1.0441D+04 9.4098D+03 1.6403D+04 309.00 1.3670D+04 1.1868D+04 1.1030D+04 8.2265D+03 1.5453D+04 312.00 1.3694D+04 1.2629D+04 1.1862D+04 7.2699D+03 1.4839D+04 315.00 1.4212D+04 1.3583D+04 1.2787D+04 6.5471D+03 1.4468D+04 318.00 1.4935D+04 1.4545D+04 1.3690D+04 5.9617D+03 1.4101D+04 321.00 1.5592D+04 1.5352D+04 1.4460D+04 5.4882D+03 1.3574D+04 324.00 1.6004D+04 1.5920D+04 1.4967D+04 5.1012D+03 1.2816D+04 327.00 1.6000D+04 1.6102D+04 1.5181D+04 4.7449D+03 1.1877D+04 330.00 1.5531D+04 1.5833D+04 1.4968D+04 4.3979D+03 1.0758D+04 333.00 1.4640D+04 1.5138D+04 1.4312D+04 4.0594D+03 9.5751D+03 336.00 1.3429D+04 1.3988D+04 1.3264D+04 3.7091D+03 8.4602D+03 339.00 1.1959D+04 1.2569D+04 1.1866D+04 3.3731D+03 7.5095D+03 342.00 1.0416D+04 1.0946D+04 1.0306D+04 3.0045D+03 6.6910D+03 345.00 8.7950D+03 9.2283D+03 8.6175D+03 2.6271D+03 6.0460D+03 348.00 7.3226D+03 7.6146D+03 7.0210D+03 2.2977D+03 5.5021D+03 351.00 5.9353D+03 6.1032D+03 5.5338D+03 1.9833D+03 5.0387D+03 354.00 4.7397D+03 4.7891D+03 4.2684D+03 1.6611D+03 4.5828D+03 357.00 3.7875D+03 3.7592D+03 3.2882D+03 1.4198D+03 4.2159D+03 1Titrace Dominika Burkonova STANDARD DEVN. OF CALCULATED MOLAR ABSORPTIVITIES WAVELENGTH 1 2 3 4 5 243.00 2.5387D+01 4.4642D+01 2.9028D+01 3.2051D+01 3.3754D+01 246.00 2.4658D+01 4.3361D+01 2.8195D+01 3.1131D+01 3.2785D+01 249.00 2.5141D+01 4.4210D+01 2.8747D+01 3.1740D+01 3.3427D+01 252.00 2.2931D+01 4.0324D+01 2.6220D+01 2.8950D+01 3.0489D+01 255.00 2.3032D+01 4.0502D+01 2.6336D+01 2.9078D+01 3.0624D+01 258.00 2.0623D+01 3.6265D+01 2.3581D+01 2.6037D+01 2.7420D+01 261.00 1.9905D+01 3.5004D+01 2.2760D+01 2.5131D+01 2.6466D+01 264.00 1.8913D+01 3.3258D+01 2.1625D+01 2.3878D+01 2.5147D+01 267.00 1.9230D+01 3.3815D+01 2.1988D+01 2.4278D+01 2.5568D+01 270.00 2.2002D+01 3.8690D+01 2.5157D+01 2.7777D+01 2.9254D+01 273.00 2.2546D+01 3.9646D+01 2.5779D+01 2.8464D+01 2.9977D+01 276.00 2.2657D+01 3.9842D+01 2.5907D+01 2.8605D+01 3.0125D+01 279.00 2.5081D+01 4.4104D+01 2.8678D+01 3.1665D+01 3.3348D+01 282.00 2.3217D+01 4.0827D+01 2.6547D+01 2.9312D+01 3.0870D+01 285.00 2.2434D+01 3.9450D+01 2.5652D+01 2.8323D+01 2.9828D+01 288.00 2.3189D+01 4.0778D+01 2.6515D+01 2.9276D+01 3.0832D+01 291.00 2.4478D+01 4.3045D+01 2.7989D+01 3.0904D+01 3.2546D+01 294.00 2.0744D+01 3.6478D+01 2.3719D+01 2.6189D+01 2.7581D+01 297.00 1.9673D+01 3.4594D+01 2.2494D+01 2.4837D+01 2.6157D+01 300.00 2.0804D+01 3.6584D+01 2.3788D+01 2.6265D+01 2.7661D+01 303.00 2.5580D+01 4.4982D+01 2.9249D+01 3.2295D+01 3.4011D+01 306.00 2.0526D+01 3.6094D+01 2.3470D+01 2.5914D+01 2.7291D+01 309.00 2.2565D+01 3.9681D+01 2.5802D+01 2.8489D+01 3.0003D+01 312.00 2.2754D+01 4.0013D+01 2.6018D+01 2.8727D+01 3.0254D+01 315.00 2.1663D+01 3.8094D+01 2.4770D+01 2.7349D+01 2.8803D+01 318.00 2.1855D+01 3.8432D+01 2.4990D+01 2.7592D+01 2.9059D+01 321.00 2.4840D+01 4.3682D+01 2.8403D+01 3.1361D+01 3.3028D+01 324.00 2.4689D+01 4.3416D+01 2.8230D+01 3.1170D+01 3.2827D+01 327.00 2.5173D+01 4.4266D+01 2.8783D+01 3.1780D+01 3.3469D+01 330.00 2.9549D+01 5.1962D+01 3.3787D+01 3.7306D+01 3.9289D+01 333.00 2.6938D+01 4.7369D+01 3.0801D+01 3.4009D+01 3.5816D+01 336.00 2.8590D+01 5.0274D+01 3.2690D+01 3.6094D+01 3.8013D+01 339.00 2.8992D+01 5.0981D+01 3.3150D+01 3.6602D+01 3.8547D+01 342.00 2.3768D+01 4.1796D+01 2.7177D+01 3.0007D+01 3.1602D+01 345.00 2.0243D+01 3.5597D+01 2.3146D+01 2.5557D+01 2.6915D+01 348.00 1.8067D+01 3.1770D+01 2.0658D+01 2.2809D+01 2.4022D+01 351.00 1.7420D+01 3.0633D+01 1.9919D+01 2.1993D+01 2.3162D+01 354.00 1.4842D+01 2.6099D+01 1.6971D+01 1.8738D+01 1.9734D+01 357.00 1.1281D+01 1.9838D+01 1.2899D+01 1.4243D+01 1.5000D+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 Sily CHARACTER 1 IS USED TO REPRESENT THE SPECIES Sily(1)H(1) CHARACTER 2 IS USED TO REPRESENT THE SPECIES Sily(1)H(2) CHARACTER 3 IS USED TO REPRESENT THE SPECIES Sily(1)H(3) CHARACTER 4 IS USED TO REPRESENT THE SPECIES Sily(1)H(4) 1 COMPARISON SPECTRA NUMBER 1 RESIDUAL 243.00 * 1 L S *-1.6362D-03 246.00 * 1 L S *-1.4024D-03 249.00 * 1 L S *-1.4391D-03 252.00 * 1 L S *-1.3274D-03 255.00 * 1 L S *-1.4165D-03 258.00 * 1+ + + + L + S + + + + *-1.3319D-03 261.00 * 1 L S *-1.4608D-03 264.00 * 1 L S *-8.3519D-04 267.00 * 1 L S *-1.1665D-03 270.00 * 1 L S *-1.2064D-03 273.00 * 1 L S *-1.1004D-03 276.00 * 1 L S *-1.2916D-03 279.00 * 1 L S *-1.4369D-03 282.00 * 1 L TE *-1.2899D-03 285.00 * 1 L S *-1.4246D-03 288.00 * 1 + + + L + S + + + + + *-1.5549D-03 291.00 * 1 L S *-1.4491D-03 294.00 * 1 L S *-1.3544D-03 297.00 * 1 L S *-1.3006D-03 300.00 * 1 L S *-1.8360D-03 303.00 * 1 L TE *-2.0659D-03 306.00 * 1 L S *-1.4273D-03 309.00 * 1 L S *-1.7936D-03 312.00 * 1 L S *-1.3773D-03 315.00 * 1 L S *-1.4246D-03 318.00 * 1 + + L +S + + + + + + *-1.1812D-03 321.00 * 1 L S *-6.7165D-04 324.00 * 1 L S *-9.2469D-05 327.00 * 1 L S *-3.1014D-04 330.00 * 1 L S * 3.0403D-04 333.00 * 1 L S *-3.8886D-04 336.00 * 1 L S *-1.1421D-04 339.00 * 1 L S * 7.3189D-05 342.00 * 1 L S *-7.2159D-05 345.00 * 1 L S *-1.6307D-05 348.00 * 1 L+ S + + + + + + + + *-4.2843D-05 351.00 * 1 L S *-1.7451D-04 354.00 *1 L S *-7.0968D-05 357.00 *1 L S *-2.1010D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 1 = 1.2387D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 243.000 0.000 0.000 84.208 0.000 15.759 0.033 0.000 0.000 246.000 0.000 0.000 84.060 0.000 15.913 0.027 0.000 0.000 249.000 0.000 0.000 83.849 0.000 16.128 0.023 0.000 0.000 252.000 0.000 0.000 83.631 0.000 16.348 0.021 0.000 0.000 255.000 0.000 0.000 83.399 0.000 16.580 0.021 0.000 0.000 258.000 0.000 0.000 83.209 0.000 16.769 0.022 0.000 0.000 261.000 0.000 0.000 83.082 0.000 16.893 0.024 0.000 0.000 264.000 0.000 0.000 83.011 0.000 16.962 0.028 0.000 0.000 267.000 0.000 0.000 82.917 0.000 17.051 0.032 0.000 0.000 270.000 0.000 0.000 82.794 0.000 17.168 0.037 0.000 0.000 273.000 0.000 0.000 82.722 0.000 17.237 0.042 0.000 0.000 276.000 0.000 0.000 82.690 0.000 17.266 0.044 0.000 0.000 279.000 0.000 0.000 82.711 0.000 17.244 0.045 0.000 0.000 282.000 0.000 0.000 82.796 0.000 17.160 0.044 0.000 0.000 285.000 0.000 0.000 82.914 0.000 17.043 0.043 0.000 0.000 288.000 0.000 0.000 83.060 0.000 16.899 0.041 0.000 0.000 291.000 0.000 0.000 83.277 0.000 16.686 0.037 0.000 0.000 294.000 0.000 0.000 83.500 0.000 16.466 0.033 0.000 0.000 297.000 0.000 0.000 83.776 0.000 16.192 0.031 0.000 0.000 300.000 0.000 0.000 84.037 0.000 15.932 0.031 0.000 0.000 303.000 0.000 0.000 84.256 0.000 15.712 0.032 0.000 0.000 306.000 0.000 0.000 84.324 0.000 15.642 0.034 0.000 0.000 309.000 0.000 0.000 84.107 0.000 15.855 0.038 0.000 0.000 312.000 0.000 0.000 83.532 0.000 16.427 0.042 0.000 0.000 315.000 0.000 0.000 82.654 0.000 17.301 0.045 0.000 0.000 318.000 0.000 0.000 81.546 0.000 18.405 0.049 0.000 0.000 321.000 0.000 0.000 80.293 0.000 19.654 0.053 0.000 0.000 324.000 0.000 0.000 78.937 0.000 21.005 0.057 0.000 0.000 327.000 0.000 0.000 77.648 0.000 22.291 0.062 0.000 0.000 330.000 0.000 0.000 76.423 0.000 23.511 0.066 0.000 0.000 333.000 0.000 0.000 75.372 0.000 24.558 0.070 0.000 0.000 336.000 0.000 0.000 74.671 0.000 25.257 0.072 0.000 0.000 339.000 0.000 0.000 74.609 0.000 25.318 0.073 0.000 0.000 342.000 0.000 0.000 75.037 0.000 24.891 0.072 0.000 0.000 345.000 0.000 0.000 76.285 0.000 23.647 0.068 0.000 0.000 348.000 0.000 0.000 77.857 0.000 22.080 0.063 0.000 0.000 351.000 0.000 0.000 79.890 0.000 20.053 0.057 0.000 0.000 354.000 0.000 0.000 81.900 0.000 18.050 0.050 0.000 0.000 357.000 0.000 0.000 83.895 0.000 16.061 0.044 0.000 0.000 1 COMPARISON SPECTRA NUMBER 2 RESIDUAL 243.00 * 1 L S * 4.8507D-04 246.00 * 1 L S * 6.3617D-04 249.00 * 1 L S * 8.9143D-04 252.00 * 1 L S * 7.1014D-04 255.00 * 1 L S * 6.6466D-04 258.00 * + 1 + + +L + S + + + + * 7.6656D-04 261.00 * 1 L S * 9.5311D-04 264.00 * 1 L S * 4.4117D-04 267.00 * 1 L S * 6.9753D-04 270.00 * 1 L S * 3.9844D-04 273.00 * 1 L S * 5.7778D-04 276.00 * 1 L S * 4.2848D-04 279.00 * 1 L S * 4.7759D-04 282.00 * 1 L S * 3.4930D-04 285.00 * 1 L S * 5.4095D-04 288.00 * +1 + + L + S + + + + + * 4.7036D-04 291.00 * 1 L S * 4.8683D-04 294.00 * 1 L S * 1.5714D-04 297.00 * 1 L S * 4.7968D-04 300.00 * 1 L S * 8.0006D-04 303.00 * 1 L S * 3.6714D-04 306.00 * 1 L S * 2.7494D-04 309.00 * 1 L S * 5.6101D-04 312.00 * 1 L S *-1.0561D-04 315.00 * 1 L S * 4.9751D-04 318.00 * 1 + + L +S + + + + + + * 5.4036D-04 321.00 * 1 L S * 6.4123D-05 324.00 * 1 L S *-2.8530D-04 327.00 * 1 L S *-1.5453D-04 330.00 * 1 L S *-4.4897D-04 333.00 * 1 L S * 2.7009D-04 336.00 * 1 L S *-3.0333D-04 339.00 * 1 L S *-6.9277D-04 342.00 * 1 L S *-3.9313D-04 345.00 * 1 L S *-1.1984D-04 348.00 * 1 L + S + + + + + + + + *-4.3746D-04 351.00 * 1 L S *-1.1737D-05 354.00 * 1 L S *-1.0224D-04 357.00 * 1 L S * 1.6813D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 2 = 5.2538D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 243.000 0.000 0.000 76.406 0.000 23.512 0.082 0.000 0.000 246.000 0.000 0.000 76.210 0.000 23.723 0.066 0.000 0.000 249.000 0.000 0.000 75.929 0.000 24.015 0.057 0.000 0.000 252.000 0.000 0.000 75.636 0.000 24.312 0.052 0.000 0.000 255.000 0.000 0.000 75.324 0.000 24.624 0.052 0.000 0.000 258.000 0.000 0.000 75.069 0.000 24.877 0.054 0.000 0.000 261.000 0.000 0.000 74.898 0.000 25.042 0.059 0.000 0.000 264.000 0.000 0.000 74.800 0.000 25.133 0.067 0.000 0.000 267.000 0.000 0.000 74.671 0.000 25.250 0.079 0.000 0.000 270.000 0.000 0.000 74.504 0.000 25.405 0.091 0.000 0.000 273.000 0.000 0.000 74.405 0.000 25.494 0.101 0.000 0.000 276.000 0.000 0.000 74.360 0.000 25.532 0.107 0.000 0.000 279.000 0.000 0.000 74.388 0.000 25.503 0.109 0.000 0.000 282.000 0.000 0.000 74.502 0.000 25.390 0.108 0.000 0.000 285.000 0.000 0.000 74.661 0.000 25.235 0.104 0.000 0.000 288.000 0.000 0.000 74.856 0.000 25.044 0.099 0.000 0.000 291.000 0.000 0.000 75.150 0.000 24.760 0.090 0.000 0.000 294.000 0.000 0.000 75.452 0.000 24.467 0.081 0.000 0.000 297.000 0.000 0.000 75.824 0.000 24.099 0.077 0.000 0.000 300.000 0.000 0.000 76.176 0.000 23.748 0.076 0.000 0.000 303.000 0.000 0.000 76.471 0.000 23.450 0.078 0.000 0.000 306.000 0.000 0.000 76.562 0.000 23.354 0.084 0.000 0.000 309.000 0.000 0.000 76.266 0.000 23.641 0.093 0.000 0.000 312.000 0.000 0.000 75.488 0.000 24.410 0.102 0.000 0.000 315.000 0.000 0.000 74.311 0.000 25.578 0.111 0.000 0.000 318.000 0.000 0.000 72.846 0.000 27.035 0.119 0.000 0.000 321.000 0.000 0.000 71.210 0.000 28.662 0.128 0.000 0.000 324.000 0.000 0.000 69.467 0.000 30.397 0.137 0.000 0.000 327.000 0.000 0.000 67.833 0.000 32.021 0.146 0.000 0.000 330.000 0.000 0.000 66.304 0.000 33.541 0.155 0.000 0.000 333.000 0.000 0.000 65.008 0.000 34.829 0.163 0.000 0.000 336.000 0.000 0.000 64.151 0.000 35.681 0.168 0.000 0.000 339.000 0.000 0.000 64.075 0.000 35.754 0.170 0.000 0.000 342.000 0.000 0.000 64.597 0.000 35.236 0.167 0.000 0.000 345.000 0.000 0.000 66.131 0.000 33.709 0.160 0.000 0.000 348.000 0.000 0.000 68.095 0.000 31.755 0.149 0.000 0.000 351.000 0.000 0.000 70.687 0.000 29.177 0.136 0.000 0.000 354.000 0.000 0.000 73.311 0.000 26.568 0.121 0.000 0.000 357.000 0.000 0.000 75.975 0.000 23.917 0.107 0.000 0.000 1 COMPARISON SPECTRA NUMBER 3 RESIDUAL 243.00 * 1 L S * 2.4352D-03 246.00 * 1 L S * 2.0870D-03 249.00 * 1 L S * 1.8203D-03 252.00 * 1 L S * 1.7150D-03 255.00 * 1 L ET * 1.9305D-03 258.00 * + + 1 L + + + ET + + + + * 1.5011D-03 261.00 * 1 L S * 1.2301D-03 264.00 * 1 L S * 1.0279D-03 267.00 * 1 L S * 1.1331D-03 270.00 * 1 L ET * 1.6532D-03 273.00 * 1 L S * 1.2449D-03 276.00 * 1 L S * 1.6979D-03 279.00 * 1 L S * 1.9220D-03 282.00 * 1 L S * 1.7914D-03 285.00 * 1 L S * 1.6752D-03 288.00 * + +1 L + + S + + + + + * 1.9059D-03 291.00 * 1 L S * 1.7595D-03 294.00 * 1 L S * 2.1670D-03 297.00 * 1 L S * 1.6878D-03 300.00 * 1 L S * 1.8926D-03 303.00 * 1 L S * 2.7237D-03 306.00 * 1 L S * 1.7553D-03 309.00 * 1 L ET * 1.9488D-03 312.00 * 1 L S * 2.1066D-03 315.00 * 1 L S * 1.3166D-03 318.00 * + 1L + +S + + + + + + * 9.2941D-04 321.00 * L1 S * 3.5509D-04 324.00 * L 1 S *-5.0778D-05 327.00 * L 1 S * 1.4749D-04 330.00 * L 1 S *-7.2256D-04 333.00 * L 1 S *-7.3481D-04 336.00 * L 1 S *-1.4944D-04 339.00 * L 1 S *-2.6780D-04 342.00 * L 1 S *-1.3640D-04 345.00 * L 1 S *-4.5234D-04 348.00 * L1 + S + + + + + + + + * 1.6840D-04 351.00 * L1 S *-1.8462D-04 354.00 * 1L S *-1.9983D-04 357.00 * 1L S *-1.0953D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 3 = 1.5499D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 243.000 0.000 0.000 55.271 0.000 44.327 0.402 0.000 0.000 246.000 0.000 0.000 55.030 0.000 44.643 0.326 0.000 0.000 249.000 0.000 0.000 54.664 0.000 45.059 0.277 0.000 0.000 252.000 0.000 0.000 54.277 0.000 45.469 0.254 0.000 0.000 255.000 0.000 0.000 53.861 0.000 45.887 0.251 0.000 0.000 258.000 0.000 0.000 53.518 0.000 46.220 0.262 0.000 0.000 261.000 0.000 0.000 53.284 0.000 46.430 0.285 0.000 0.000 264.000 0.000 0.000 53.141 0.000 46.533 0.325 0.000 0.000 267.000 0.000 0.000 52.954 0.000 46.666 0.380 0.000 0.000 270.000 0.000 0.000 52.716 0.000 46.846 0.437 0.000 0.000 273.000 0.000 0.000 52.571 0.000 46.944 0.485 0.001 0.000 276.000 0.000 0.000 52.503 0.000 46.982 0.514 0.001 0.000 279.000 0.000 0.000 52.536 0.000 46.939 0.524 0.001 0.000 282.000 0.000 0.000 52.686 0.000 46.794 0.519 0.001 0.000 285.000 0.000 0.000 52.900 0.000 46.597 0.503 0.001 0.000 288.000 0.000 0.000 53.164 0.000 46.355 0.480 0.001 0.000 291.000 0.000 0.000 53.567 0.000 45.997 0.435 0.001 0.000 294.000 0.000 0.000 53.984 0.000 45.622 0.393 0.000 0.000 297.000 0.000 0.000 54.491 0.000 45.134 0.375 0.000 0.000 300.000 0.000 0.000 54.968 0.000 44.659 0.372 0.000 0.000 303.000 0.000 0.000 55.366 0.000 44.248 0.386 0.000 0.000 306.000 0.000 0.000 55.480 0.000 44.104 0.415 0.001 0.000 309.000 0.000 0.000 55.062 0.000 44.482 0.455 0.001 0.000 312.000 0.000 0.000 53.998 0.000 45.507 0.495 0.001 0.000 315.000 0.000 0.000 52.434 0.000 47.035 0.530 0.001 0.000 318.000 0.000 0.000 50.548 0.000 48.890 0.561 0.001 0.000 321.000 0.000 0.000 48.516 0.000 50.892 0.591 0.001 0.000 324.000 0.000 0.000 46.430 0.000 52.948 0.621 0.001 0.000 327.000 0.000 0.000 44.546 0.000 54.803 0.650 0.001 0.000 330.000 0.000 0.000 42.841 0.000 56.480 0.679 0.001 0.000 333.000 0.000 0.000 41.436 0.000 57.858 0.705 0.001 0.000 336.000 0.000 0.000 40.529 0.000 58.749 0.721 0.001 0.000 339.000 0.000 0.000 40.448 0.000 58.822 0.729 0.001 0.000 342.000 0.000 0.000 40.997 0.000 58.280 0.722 0.001 0.000 345.000 0.000 0.000 42.646 0.000 56.652 0.701 0.001 0.000 348.000 0.000 0.000 44.838 0.000 54.494 0.668 0.001 0.000 351.000 0.000 0.000 47.875 0.000 51.500 0.624 0.001 0.000 354.000 0.000 0.000 51.132 0.000 48.292 0.575 0.001 0.000 357.000 0.000 0.000 54.644 0.000 44.831 0.524 0.001 0.000 1 COMPARISON SPECTRA NUMBER 4 RESIDUAL 243.00 *2 L 1 S *-4.5878D-04 246.00 * L 1 S *-8.8239D-04 249.00 * L 1 S *-1.1938D-03 252.00 * L 1 S *-7.9121D-04 255.00 * L 1 S *-1.0377D-03 258.00 * + L + + 1 + + S + + + + *-7.2301D-04 261.00 * L 1 S *-2.1937D-04 264.00 * L 1 S *-6.9711D-04 267.00 * L 1 S *-4.8096D-04 270.00 * L 1 S *-3.0528D-04 273.00 * L 1 S *-4.5714D-04 276.00 *2 L 1 S *-2.1170D-04 279.00 *2 L 1 S *-2.9731D-04 282.00 *2 L 1 S *-2.0645D-04 285.00 *2 L 1 S *-1.2663D-04 288.00 *2 +L + + 1 + S + + + + + *-6.3807D-05 291.00 *2 L 1 S *-2.1259D-04 294.00 * L 1 S *-3.6604D-04 297.00 * L 1 TE *-7.8006D-04 300.00 * L 1 S *-2.7578D-05 303.00 * L 1 S * 5.5278D-04 306.00 * L 1 S * 2.6371D-04 309.00 * L 1 S * 2.9056D-04 312.00 * L 1 S * 5.0831D-04 315.00 * L 1 S * 3.2709D-04 318.00 * L + + 1 + S + + + + + + * 8.3167D-06 321.00 *2 L 1 S * 9.3134D-04 324.00 *2 L 1 S * 8.3952D-04 327.00 *2 L 1 S * 5.2413D-04 330.00 *2 L 1 S * 7.4828D-04 333.00 * L 1 S * 1.2033D-03 336.00 * L 1 ET * 8.0723D-04 339.00 * L 1 ET * 1.4380D-03 342.00 * L 1 ET * 1.1397D-03 345.00 * L 1 S * 6.1154D-04 348.00 * L +1 S + + + + + + + + * 6.1569D-04 351.00 * L 1 S * 5.6758D-04 354.00 * L 1 S * 7.9993D-04 357.00 * L 1 S * 6.1282D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 4 = 7.0672D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 243.000 0.000 0.000 26.031 0.000 71.723 2.236 0.009 0.000 246.000 0.000 0.000 25.925 0.000 72.255 1.813 0.007 0.000 249.000 0.000 0.000 25.695 0.000 72.765 1.534 0.006 0.000 252.000 0.000 0.000 25.422 0.000 73.166 1.407 0.005 0.000 255.000 0.000 0.000 25.111 0.000 73.500 1.384 0.005 0.000 258.000 0.000 0.000 24.845 0.000 73.716 1.434 0.005 0.000 261.000 0.000 0.000 24.648 0.000 73.788 1.558 0.006 0.000 264.000 0.000 0.000 24.504 0.000 73.719 1.771 0.007 0.000 267.000 0.000 0.000 24.315 0.000 73.618 2.059 0.008 0.000 270.000 0.000 0.000 24.089 0.000 73.543 2.359 0.009 0.000 273.000 0.000 0.000 23.941 0.000 73.445 2.604 0.010 0.000 276.000 0.000 0.000 23.865 0.000 73.369 2.755 0.011 0.000 279.000 0.000 0.000 23.878 0.000 73.297 2.814 0.011 0.000 282.000 0.000 0.000 23.992 0.000 73.209 2.788 0.011 0.000 285.000 0.000 0.000 24.161 0.000 73.118 2.710 0.011 0.000 288.000 0.000 0.000 24.375 0.000 73.017 2.597 0.010 0.000 291.000 0.000 0.000 24.714 0.000 72.908 2.368 0.009 0.000 294.000 0.000 0.000 25.064 0.000 72.771 2.156 0.009 0.000 297.000 0.000 0.000 25.464 0.000 72.462 2.066 0.008 0.000 300.000 0.000 0.000 25.830 0.000 72.098 2.063 0.008 0.000 303.000 0.000 0.000 26.122 0.000 71.722 2.148 0.009 0.000 306.000 0.000 0.000 26.180 0.000 71.501 2.310 0.010 0.000 309.000 0.000 0.000 25.817 0.000 71.653 2.519 0.011 0.000 312.000 0.000 0.000 24.976 0.000 72.312 2.700 0.012 0.000 315.000 0.000 0.000 23.800 0.000 73.349 2.839 0.012 0.000 318.000 0.000 0.000 22.449 0.000 74.597 2.942 0.013 0.000 321.000 0.000 0.000 21.061 0.000 75.900 3.026 0.013 0.000 324.000 0.000 0.000 19.699 0.000 77.179 3.109 0.013 0.000 327.000 0.000 0.000 18.520 0.000 78.276 3.190 0.014 0.000 330.000 0.000 0.000 17.491 0.000 79.224 3.270 0.014 0.000 333.000 0.000 0.000 16.670 0.000 79.967 3.348 0.015 0.000 336.000 0.000 0.000 16.153 0.000 80.440 3.393 0.015 0.000 339.000 0.000 0.000 16.104 0.000 80.457 3.424 0.015 0.000 342.000 0.000 0.000 16.413 0.000 80.161 3.411 0.015 0.000 345.000 0.000 0.000 17.365 0.000 79.253 3.367 0.014 0.000 348.000 0.000 0.000 18.685 0.000 78.016 3.285 0.014 0.000 351.000 0.000 0.000 20.618 0.000 76.196 3.173 0.013 0.000 354.000 0.000 0.000 22.841 0.000 74.114 3.032 0.012 0.000 357.000 0.000 0.000 25.430 0.000 71.678 2.881 0.012 0.000 1 COMPARISON SPECTRA NUMBER 5 RESIDUAL 243.00 * 2 L 1 S *-4.2027D-04 246.00 *2 L 1 S *-1.0993D-03 249.00 *2 L 1 S *-8.3971D-04 252.00 *2 L 1 S *-7.0912D-04 255.00 *2 L 1 S *-6.0430D-04 258.00 *2 L + + + +1 +S + + + + *-5.4937D-04 261.00 *2 L 1 S *-1.8892D-04 264.00 *2 L 1 S * 3.0663D-04 267.00 *2 L 1 S * 1.4364D-05 270.00 *2 L 1 S *-2.2155D-04 273.00 *2 L 1 S *-5.0051D-05 276.00 *2 L 1 S *-3.1410D-04 279.00 *2 L 1 S *-2.1201D-04 282.00 *2 L 1 S * 6.6078D-06 285.00 *2 L 1 S *-1.8074D-04 288.00 *2 L + + + 1 + S + + + + + *-1.4349D-04 291.00 *2 L 1 S * 1.9941D-04 294.00 *2 L 1 S * 9.3268D-05 297.00 *2 L 1 S * 2.1988D-04 300.00 *2 L 1 S *-4.7837D-05 303.00 *2 L 1 S *-2.1755D-04 306.00 *2 L 1 S * 2.1753D-04 309.00 *2 L 1 S * 2.9756D-04 312.00 *2 L 1 S * 5.5050D-04 315.00 *2 L 1 S * 6.6406D-04 318.00 *2 L + + 1 + S + + + + + + * 7.1602D-04 321.00 *2 L 1 S * 1.0002D-03 324.00 *2 L 1 S * 7.9923D-04 327.00 *2 L 1 S * 1.1570D-03 330.00 *2 L 1 S * 1.7340D-03 333.00 *2 L 1 S * 1.4100D-03 336.00 *2 L 1 S * 1.1657D-03 339.00 *2L 1 S * 1.6452D-03 342.00 *2L 1 S * 1.0264D-03 345.00 *2L 1 S * 1.1183D-03 348.00 *L + 1 S + + + + + + + + * 8.9827D-04 351.00 *L 1 S * 8.8294D-04 354.00 *L 1 S * 6.4441D-04 357.00 *L 1 S *-6.5237D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 5 = 7.8423D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 243.000 0.000 0.000 18.157 0.000 78.023 3.794 0.025 0.000 246.000 0.000 0.000 18.123 0.000 78.774 3.083 0.020 0.000 249.000 0.000 0.000 17.977 0.000 79.396 2.611 0.016 0.000 252.000 0.000 0.000 17.781 0.000 79.812 2.393 0.014 0.000 255.000 0.000 0.000 17.545 0.000 80.090 2.351 0.014 0.000 258.000 0.000 0.000 17.335 0.000 80.216 2.434 0.014 0.000 261.000 0.000 0.000 17.172 0.000 80.172 2.640 0.015 0.000 264.000 0.000 0.000 17.040 0.000 79.948 2.995 0.018 0.000 267.000 0.000 0.000 16.866 0.000 79.639 3.474 0.020 0.000 270.000 0.000 0.000 16.664 0.000 79.343 3.970 0.023 0.000 273.000 0.000 0.000 16.527 0.000 79.074 4.373 0.026 0.000 276.000 0.000 0.000 16.455 0.000 78.896 4.621 0.028 0.000 279.000 0.000 0.000 16.459 0.000 78.795 4.717 0.029 0.000 282.000 0.000 0.000 16.548 0.000 78.746 4.677 0.029 0.000 285.000 0.000 0.000 16.683 0.000 78.737 4.551 0.028 0.000 288.000 0.000 0.000 16.856 0.000 78.748 4.368 0.027 0.000 291.000 0.000 0.000 17.137 0.000 78.844 3.994 0.025 0.000 294.000 0.000 0.000 17.426 0.000 78.905 3.646 0.023 0.000 297.000 0.000 0.000 17.741 0.000 78.736 3.501 0.022 0.000 300.000 0.000 0.000 18.023 0.000 78.454 3.501 0.022 0.000 303.000 0.000 0.000 18.237 0.000 78.092 3.647 0.023 0.000 306.000 0.000 0.000 18.264 0.000 77.792 3.919 0.026 0.000 309.000 0.000 0.000 17.962 0.000 77.747 4.262 0.028 0.000 312.000 0.000 0.000 17.301 0.000 78.119 4.550 0.031 0.000 315.000 0.000 0.000 16.398 0.000 78.813 4.757 0.032 0.000 318.000 0.000 0.000 15.377 0.000 79.689 4.901 0.033 0.000 321.000 0.000 0.000 14.343 0.000 80.611 5.012 0.034 0.000 324.000 0.000 0.000 13.340 0.000 81.506 5.120 0.034 0.000 327.000 0.000 0.000 12.479 0.000 82.258 5.228 0.035 0.000 330.000 0.000 0.000 11.735 0.000 82.893 5.336 0.036 0.000 333.000 0.000 0.000 11.144 0.000 83.375 5.444 0.037 0.000 336.000 0.000 0.000 10.775 0.000 83.683 5.505 0.037 0.000 339.000 0.000 0.000 10.738 0.000 83.671 5.554 0.038 0.000 342.000 0.000 0.000 10.958 0.000 83.465 5.539 0.037 0.000 345.000 0.000 0.000 11.638 0.000 82.836 5.489 0.037 0.000 348.000 0.000 0.000 12.591 0.000 81.989 5.384 0.036 0.000 351.000 0.000 0.000 14.005 0.000 80.719 5.242 0.034 0.000 354.000 0.000 0.000 15.661 0.000 79.250 5.057 0.032 0.000 357.000 0.000 0.000 17.627 0.000 77.486 4.857 0.030 0.000 1 COMPARISON SPECTRA NUMBER 6 RESIDUAL 243.00 * 2 L 1 S *-1.1279D-03 246.00 * 2 L 1 S *-5.3476D-04 249.00 * 2 L 1 S *-5.7790D-04 252.00 * 2 L 1 S *-6.1026D-04 255.00 * 2 L 1 S *-1.6699D-04 258.00 * 2 L + + + + 1 + + + + + *-2.3111D-04 261.00 *2 L 1 S *-9.2197D-04 264.00 *2 L 1 S *-4.5274D-04 267.00 * 2 L 1 S *-3.6359D-04 270.00 * 2L 1 S *-2.1520D-04 273.00 * 2L 1 S *-4.4093D-04 276.00 * 2 L 1 S *-8.4073D-05 279.00 * 2 L 1 S *-3.4019D-04 282.00 * 2L 1 S *-4.9690D-04 285.00 * 2L 1 S *-1.4644D-04 288.00 * 2 L + + + 1 + S + + + + + * 1.0237D-04 291.00 * 2 L 1 S *-3.9980D-04 294.00 * 2 L 1 S *-4.0184D-04 297.00 * 2 L 1 S *-2.6897D-04 300.00 * 2 L 1 S *-4.6815D-05 303.00 *2 L 1 S *-4.0823D-04 306.00 *2 L 1 S * 1.1990D-05 309.00 * 2L 1 S *-2.7465D-04 312.00 * 2L 1 S *-3.6048D-04 315.00 * 2L 1 S *-3.9995D-04 318.00 * 2L + + 1 + S + + + + + + *-1.0995D-04 321.00 * 2L 1 S *-1.0961D-04 324.00 * 2L 1 S * 2.3786D-05 327.00 * * 1 S * 7.9912D-05 330.00 * * 1 S * 3.4303D-04 333.00 * * 1 S * 4.4388D-04 336.00 *L2 1 S * 2.0244D-04 339.00 *L2 1 S * 8.1653D-04 342.00 ** 1 S * 6.6671D-05 345.00 ** 1 S * 4.4563D-04 348.00 ** + 1 S + + + + + + + + * 6.7864D-05 351.00 ** 1 S *-5.9810D-05 354.00 *L 1 S *-3.6865D-04 357.00 * 1 S *-2.9427D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 6 = 4.3394D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 243.000 0.000 0.000 12.226 0.000 81.554 6.157 0.063 0.000 246.000 0.000 0.000 12.252 0.000 82.675 5.023 0.049 0.000 249.000 0.000 0.000 12.181 0.000 83.515 4.264 0.040 0.000 252.000 0.000 0.000 12.055 0.000 83.999 3.910 0.036 0.000 255.000 0.000 0.000 11.888 0.000 84.239 3.839 0.035 0.000 258.000 0.000 0.000 11.731 0.000 84.265 3.969 0.036 0.000 261.000 0.000 0.000 11.599 0.000 84.065 4.298 0.039 0.000 264.000 0.000 0.000 11.480 0.000 83.614 4.862 0.044 0.000 267.000 0.000 0.000 11.324 0.000 83.004 5.621 0.051 0.000 270.000 0.000 0.000 11.147 0.000 82.395 6.400 0.059 0.000 273.000 0.000 0.000 11.024 0.000 81.881 7.030 0.065 0.000 276.000 0.000 0.000 10.958 0.000 81.558 7.416 0.069 0.000 279.000 0.000 0.000 10.954 0.000 81.408 7.566 0.072 0.000 282.000 0.000 0.000 11.019 0.000 81.403 7.506 0.072 0.000 285.000 0.000 0.000 11.123 0.000 81.493 7.313 0.071 0.000 288.000 0.000 0.000 11.258 0.000 81.644 7.030 0.069 0.000 291.000 0.000 0.000 11.482 0.000 82.006 6.449 0.063 0.000 294.000 0.000 0.000 11.712 0.000 82.326 5.906 0.057 0.000 297.000 0.000 0.000 11.948 0.000 82.316 5.681 0.055 0.000 300.000 0.000 0.000 12.150 0.000 82.106 5.688 0.056 0.000 303.000 0.000 0.000 12.294 0.000 81.722 5.925 0.059 0.000 306.000 0.000 0.000 12.293 0.000 81.285 6.357 0.065 0.000 309.000 0.000 0.000 12.052 0.000 80.984 6.892 0.071 0.000 312.000 0.000 0.000 11.561 0.000 81.036 7.326 0.076 0.000 315.000 0.000 0.000 10.908 0.000 81.386 7.626 0.080 0.000 318.000 0.000 0.000 10.182 0.000 81.915 7.821 0.082 0.000 321.000 0.000 0.000 9.455 0.000 82.498 7.963 0.083 0.000 324.000 0.000 0.000 8.757 0.000 83.059 8.100 0.085 0.000 327.000 0.000 0.000 8.161 0.000 83.513 8.239 0.086 0.000 330.000 0.000 0.000 7.649 0.000 83.880 8.383 0.088 0.000 333.000 0.000 0.000 7.245 0.000 84.137 8.529 0.090 0.000 336.000 0.000 0.000 6.993 0.000 84.307 8.609 0.091 0.000 339.000 0.000 0.000 6.966 0.000 84.261 8.682 0.091 0.000 342.000 0.000 0.000 7.115 0.000 84.127 8.667 0.091 0.000 345.000 0.000 0.000 7.577 0.000 83.722 8.612 0.089 0.000 348.000 0.000 0.000 8.230 0.000 83.201 8.482 0.087 0.000 351.000 0.000 0.000 9.209 0.000 82.400 8.306 0.084 0.000 354.000 0.000 0.000 10.372 0.000 81.478 8.071 0.080 0.000 357.000 0.000 0.000 11.772 0.000 80.335 7.817 0.076 0.000 1 COMPARISON SPECTRA NUMBER 7 RESIDUAL 243.00 * L 2 1 S * 1.3339D-04 246.00 * L2 1 S * 1.8195D-04 249.00 * * 1 S * 4.2644D-04 252.00 * 2L 1 S * 2.6762D-04 255.00 * * 1 S * 1.9762D-04 258.00 * * + + + + 1 S+ + + + + * 2.9438D-04 261.00 * * 1 S * 5.2199D-04 264.00 * L2 1 S *-3.7664D-04 267.00 * L2 1 S * 6.4141D-05 270.00 * L2 1 S *-5.3610D-04 273.00 * L2 1 S *-1.3440D-04 276.00 * L 2 1 S *-3.8077D-04 279.00 * L 2 1 S *-5.2147D-04 282.00 * L 2 1 S *-4.3817D-04 285.00 * L 2 1 S *-2.7495D-04 288.00 * L 2 + + + 1 + S + + + + + *-2.8399D-04 291.00 * L2 1 S *-2.2090D-04 294.00 * L2 1 S *-1.3205D-04 297.00 * L2 1 S * 3.6198D-04 300.00 * L2 1 S *-6.6093D-04 303.00 * L2 1 S *-3.0622D-04 306.00 * L2 1 S *-2.5848D-04 309.00 * L2 1 S *-2.5270D-04 312.00 * L2 1 TE *-4.3982D-04 315.00 * L2 1 S * 1.2602D-04 318.00 * L 2 + + 1 + S + + + + + + * 1.6800D-04 321.00 *L 2 1 S *-2.1058D-04 324.00 *L 2 1 S * 3.2561D-04 327.00 *L 2 1 S * 2.0415D-04 330.00 *L 2 1 S * 2.9756D-04 333.00 *L 2 1 S *-8.4478D-05 336.00 *L 2 1 S * 7.8241D-04 339.00 *L 2 1 S *-5.8648D-04 342.00 * 2 1 S * 4.6988D-04 345.00 * 2 1 S * 1.0366D-04 348.00 * 2 + 1 S + + + + + + + + * 1.5526D-04 351.00 *2 1 S * 3.9471D-05 354.00 *2 1 S * 1.0991D-04 357.00 *2 1 S * 2.2275D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 7 = 3.6166D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 243.000 0.000 0.000 7.506 0.000 82.148 10.174 0.172 0.000 246.000 0.000 0.000 7.581 0.000 83.919 8.365 0.135 0.000 249.000 0.000 0.000 7.573 0.000 85.182 7.135 0.110 0.000 252.000 0.000 0.000 7.509 0.000 85.838 6.555 0.098 0.000 255.000 0.000 0.000 7.403 0.000 86.067 6.435 0.095 0.000 258.000 0.000 0.000 7.294 0.000 85.965 6.643 0.098 0.000 261.000 0.000 0.000 7.193 0.000 85.527 7.174 0.106 0.000 264.000 0.000 0.000 7.089 0.000 84.709 8.081 0.121 0.000 267.000 0.000 0.000 6.953 0.000 83.617 9.290 0.139 0.000 270.000 0.000 0.000 6.805 0.000 82.522 10.515 0.158 0.000 273.000 0.000 0.000 6.699 0.000 81.630 11.498 0.173 0.000 276.000 0.000 0.000 6.640 0.000 81.080 12.095 0.185 0.000 279.000 0.000 0.000 6.631 0.000 80.850 12.327 0.192 0.000 282.000 0.000 0.000 6.675 0.000 80.895 12.237 0.193 0.000 285.000 0.000 0.000 6.749 0.000 81.119 11.942 0.190 0.000 288.000 0.000 0.000 6.847 0.000 81.461 11.507 0.185 0.000 291.000 0.000 0.000 7.016 0.000 82.208 10.607 0.169 0.000 294.000 0.000 0.000 7.189 0.000 82.901 9.756 0.153 0.000 297.000 0.000 0.000 7.351 0.000 83.092 9.409 0.148 0.000 300.000 0.000 0.000 7.481 0.000 82.941 9.427 0.151 0.000 303.000 0.000 0.000 7.562 0.000 82.469 9.809 0.160 0.000 306.000 0.000 0.000 7.540 0.000 81.791 10.494 0.175 0.000 309.000 0.000 0.000 7.359 0.000 81.122 11.327 0.192 0.000 312.000 0.000 0.000 7.025 0.000 80.787 11.983 0.205 0.000 315.000 0.000 0.000 6.599 0.000 80.772 12.416 0.213 0.000 318.000 0.000 0.000 6.135 0.000 80.966 12.682 0.218 0.000 321.000 0.000 0.000 5.675 0.000 81.239 12.865 0.221 0.000 324.000 0.000 0.000 5.237 0.000 81.500 13.039 0.224 0.000 327.000 0.000 0.000 4.866 0.000 81.685 13.222 0.227 0.000 330.000 0.000 0.000 4.547 0.000 81.809 13.413 0.231 0.000 333.000 0.000 0.000 4.296 0.000 81.856 13.613 0.235 0.000 336.000 0.000 0.000 4.141 0.000 81.901 13.721 0.237 0.000 339.000 0.000 0.000 4.123 0.000 81.810 13.829 0.238 0.000 342.000 0.000 0.000 4.213 0.000 81.735 13.815 0.237 0.000 345.000 0.000 0.000 4.497 0.000 81.513 13.756 0.234 0.000 348.000 0.000 0.000 4.901 0.000 81.277 13.593 0.229 0.000 351.000 0.000 0.000 5.511 0.000 80.890 13.378 0.221 0.000 354.000 0.000 0.000 6.244 0.000 80.467 13.077 0.213 0.000 357.000 0.000 0.000 7.137 0.000 79.904 12.755 0.203 0.000 1 COMPARISON SPECTRA NUMBER 8 RESIDUAL 243.00 *L 2 1 S * 3.3284D-04 246.00 *L 2 1 S * 1.4836D-03 249.00 *L 2 1 S * 1.5540D-03 252.00 *L 2 1 S * 1.3161D-03 255.00 *L 2 1 S * 1.0811D-03 258.00 *L 2 + + + 1 + S + + + + + * 9.7506D-04 261.00 * 2 1 S * 4.8887D-04 264.00 * 2 1 S * 6.4667D-04 267.00 * 2 1 S * 1.1896D-04 270.00 * 2 1 S * 1.2404D-04 273.00 * 2 1 S *-1.2062D-05 276.00 * 2 1 S *-1.0696D-04 279.00 * 2 1 S * 2.5020D-04 282.00 * 2 1 S * 3.6439D-05 285.00 * 2 1 S *-1.6027D-04 288.00 * +2 + 1+ + S + + + + + *-4.3932D-04 291.00 * 2 1 S *-2.8588D-04 294.00 * 2 1 S *-1.3134D-04 297.00 * 2 1 S *-2.5565D-04 300.00 * 2 1 S * 1.5471D-04 303.00 * 2 1 S *-5.9897D-04 306.00 * 2 1 S *-8.5006D-04 309.00 * 2 1 S *-8.1143D-04 312.00 * 2 1 S *-8.8691D-04 315.00 * 2 1 S *-1.0517D-03 318.00 * 2+ +1 + S + + + + + + *-1.0237D-03 321.00 * 2 1 S *-1.2448D-03 324.00 * 2 1 TE *-1.2601D-03 327.00 * 2 1 S *-1.4587D-03 330.00 * 2 1 S *-2.1884D-03 333.00 * 2 1 S *-1.8510D-03 336.00 * 2 1 S *-1.8002D-03 339.00 * 2 1 S *-2.5276D-03 342.00 * 2 1 S *-1.9255D-03 345.00 * 2 1 S *-1.7023D-03 348.00 * 2 + S + + + + + + + + *-1.4277D-03 351.00 * 2 1 S *-7.6001D-04 354.00 * 2 1 S *-8.6340D-04 357.00 * 2 1 S *-5.4256D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 8 = 1.1686D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 243.000 0.000 0.000 2.373 0.000 71.854 24.623 1.149 0.001 246.000 0.000 0.000 2.472 0.000 75.713 20.881 0.933 0.001 249.000 0.000 0.000 2.522 0.000 78.505 18.194 0.778 0.001 252.000 0.000 0.000 2.526 0.000 79.893 16.880 0.700 0.000 255.000 0.000 0.000 2.494 0.000 80.229 16.598 0.679 0.000 258.000 0.000 0.000 2.447 0.000 79.795 17.062 0.696 0.001 261.000 0.000 0.000 2.390 0.000 78.616 18.245 0.748 0.001 264.000 0.000 0.000 2.317 0.000 76.622 20.225 0.835 0.001 267.000 0.000 0.000 2.226 0.000 74.062 22.767 0.945 0.001 270.000 0.000 0.000 2.133 0.000 71.581 25.238 1.047 0.001 273.000 0.000 0.000 2.066 0.000 69.655 27.146 1.132 0.001 276.000 0.000 0.000 2.027 0.000 68.502 28.274 1.196 0.001 279.000 0.000 0.000 2.017 0.000 68.042 28.705 1.234 0.001 282.000 0.000 0.000 2.033 0.000 68.181 28.539 1.246 0.001 285.000 0.000 0.000 2.066 0.000 68.709 27.989 1.235 0.001 288.000 0.000 0.000 2.111 0.000 69.512 27.170 1.205 0.001 291.000 0.000 0.000 2.198 0.000 71.247 25.435 1.120 0.001 294.000 0.000 0.000 2.286 0.000 72.931 23.749 1.034 0.001 297.000 0.000 0.000 2.353 0.000 73.585 23.055 1.006 0.001 300.000 0.000 0.000 2.395 0.000 73.472 23.106 1.025 0.001 303.000 0.000 0.000 2.406 0.000 72.615 23.898 1.080 0.001 306.000 0.000 0.000 2.372 0.000 71.187 25.272 1.169 0.001 309.000 0.000 0.000 2.281 0.000 69.577 26.881 1.261 0.001 312.000 0.000 0.000 2.151 0.000 68.433 28.085 1.331 0.001 315.000 0.000 0.000 2.002 0.000 67.793 28.835 1.370 0.001 318.000 0.000 0.000 1.848 0.000 67.506 29.256 1.389 0.001 321.000 0.000 0.000 1.701 0.000 67.374 29.521 1.403 0.000 324.000 0.000 0.000 1.562 0.000 67.254 29.771 1.412 0.000 327.000 0.000 0.000 1.444 0.000 67.083 30.044 1.429 0.000 330.000 0.000 0.000 1.343 0.000 66.873 30.336 1.447 0.000 333.000 0.000 0.000 1.264 0.000 66.619 30.654 1.462 0.000 336.000 0.000 0.000 1.215 0.000 66.489 30.821 1.475 0.000 339.000 0.000 0.000 1.208 0.000 66.303 31.012 1.477 0.000 342.000 0.000 0.000 1.235 0.000 66.290 31.002 1.473 0.000 345.000 0.000 0.000 1.321 0.000 66.274 30.946 1.458 0.000 348.000 0.000 0.000 1.447 0.000 66.397 30.726 1.429 0.000 351.000 0.000 0.000 1.638 0.000 66.526 30.442 1.393 0.000 354.000 0.000 0.000 1.872 0.000 66.759 30.018 1.350 0.000 357.000 0.000 0.000 2.162 0.000 66.958 29.574 1.305 0.000 1 COMPARISON SPECTRA NUMBER 9 RESIDUAL 243.00 *3 2 1 S * 6.8713D-04 246.00 *3 2 1 S * 4.4124D-04 249.00 *3 2 1 S * 3.2933D-04 252.00 * 2 1 S * 2.7426D-04 255.00 * 2 1 S *-4.6673D-05 258.00 * +2 + 1 + S+ + + + + + *-3.5759D-04 261.00 * 2 1 S *-2.4681D-04 264.00 * 2 1 S * 3.9811D-04 267.00 * 2 1 S *-8.3031D-05 270.00 * 2 1 S * 2.4459D-04 273.00 *3 2 1 S * 4.1792D-04 276.00 *3 2 1 S *-4.3871D-06 279.00 *3 2 1 S * 5.8087D-05 282.00 *3 2 1 S * 1.5982D-04 285.00 *3 2 1 S *-2.5907D-04 288.00 *3 + 2 + 1 + + S + + + + + *-3.8693D-04 291.00 *3 2 1 S * 7.9315D-05 294.00 *3 2 1 S *-1.0520D-04 297.00 * 2 1 S *-1.6556D-04 300.00 * 2 1 S *-3.7841D-04 303.00 * 2 1 S *-4.3394D-04 306.00 * 2 1 S *-5.1408D-04 309.00 *3 2 1 S *-5.3947D-04 312.00 *3 2 1 TE *-6.7123D-04 315.00 *3 2 1 S *-9.5055D-04 318.00 *3 + 2 1 + + S + + + + + + *-7.3186D-04 321.00 *3 2 1 TE *-1.0565D-03 324.00 *3 2 1 TE *-1.4392D-03 327.00 *3 2 1 S *-1.1503D-03 330.00 *3 2 1 S *-1.4173D-03 333.00 *3 2 1 S *-1.6074D-03 336.00 *3 2 1 TE *-2.4498D-03 339.00 *3 21 S *-1.4715D-03 342.00 * 21 S *-1.4683D-03 345.00 * 21 S *-9.6044D-04 348.00 * 21 + S + + + + + + + + *-9.7777D-04 351.00 * 21 S *-1.0168D-03 354.00 * 21 S *-6.1575D-04 357.00 * 21 S *-6.3381D-06 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 9 = 8.8197D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 243.000 0.000 0.000 1.009 0.000 57.971 37.680 3.335 0.005 246.000 0.000 0.000 1.086 0.000 63.102 33.009 2.799 0.004 249.000 0.000 0.000 1.135 0.000 67.014 29.458 2.390 0.003 252.000 0.000 0.000 1.150 0.000 69.014 27.658 2.175 0.003 255.000 0.000 0.000 1.139 0.000 69.481 27.263 2.114 0.003 258.000 0.000 0.000 1.113 0.000 68.817 27.909 2.158 0.003 261.000 0.000 0.000 1.075 0.000 67.091 29.533 2.297 0.004 264.000 0.000 0.000 1.025 0.000 64.273 32.178 2.520 0.004 267.000 0.000 0.000 0.963 0.000 60.795 35.447 2.789 0.005 270.000 0.000 0.000 0.905 0.000 57.564 38.495 3.030 0.006 273.000 0.000 0.000 0.862 0.000 55.145 40.763 3.224 0.006 276.000 0.000 0.000 0.838 0.000 53.724 42.058 3.373 0.006 279.000 0.000 0.000 0.831 0.000 53.157 42.536 3.470 0.007 282.000 0.000 0.000 0.838 0.000 53.319 42.330 3.506 0.007 285.000 0.000 0.000 0.855 0.000 53.959 41.690 3.488 0.007 288.000 0.000 0.000 0.880 0.000 54.949 40.736 3.428 0.007 291.000 0.000 0.000 0.929 0.000 57.141 38.692 3.231 0.007 294.000 0.000 0.000 0.980 0.000 59.338 36.649 3.026 0.007 297.000 0.000 0.000 1.015 0.000 60.227 35.790 2.962 0.006 300.000 0.000 0.000 1.033 0.000 60.097 35.848 3.017 0.006 303.000 0.000 0.000 1.031 0.000 58.988 36.821 3.155 0.006 306.000 0.000 0.000 1.004 0.000 57.141 38.475 3.375 0.005 309.000 0.000 0.000 0.952 0.000 55.087 40.366 3.591 0.004 312.000 0.000 0.000 0.888 0.000 53.619 41.737 3.752 0.004 315.000 0.000 0.000 0.821 0.000 52.769 42.571 3.835 0.003 318.000 0.000 0.000 0.756 0.000 52.341 43.025 3.876 0.003 321.000 0.000 0.000 0.694 0.000 52.101 43.300 3.903 0.002 324.000 0.000 0.000 0.635 0.000 51.882 43.561 3.919 0.002 327.000 0.000 0.000 0.586 0.000 51.613 43.843 3.956 0.002 330.000 0.000 0.000 0.543 0.000 51.311 44.149 3.994 0.002 333.000 0.000 0.000 0.510 0.000 50.975 44.488 4.025 0.002 336.000 0.000 0.000 0.489 0.000 50.795 44.661 4.053 0.002 339.000 0.000 0.000 0.486 0.000 50.583 44.875 4.054 0.002 342.000 0.000 0.000 0.497 0.000 50.587 44.871 4.043 0.002 345.000 0.000 0.000 0.532 0.000 50.624 44.835 4.007 0.002 348.000 0.000 0.000 0.584 0.000 50.846 44.629 3.938 0.002 351.000 0.000 0.000 0.664 0.000 51.118 44.367 3.850 0.002 354.000 0.000 0.000 0.762 0.000 51.535 43.952 3.749 0.002 357.000 0.000 0.000 0.884 0.000 51.950 43.520 3.643 0.003 1 COMPARISON SPECTRA NUMBER 10 RESIDUAL 243.00 * 3 1 2 S *-6.2488D-04 246.00 * 3 1 2 S *-1.4980D-03 249.00 * 3 * S *-1.7769D-03 252.00 * 3 21 S *-1.7324D-03 255.00 * 3 21 S *-1.7030D-03 258.00 * 3 + 21 + + S + + + + + + *-1.3690D-03 261.00 * 3 12 S *-1.0096D-03 264.00 * 3 1 2 S *-9.0772D-04 267.00 * 3 1 2 S *-2.5862D-04 270.00 * 3 1 2 S * 1.9385D-04 273.00 * 3 1 2 S *-1.7927D-05 276.00 * 3 1 2 S * 2.2333D-04 279.00 * 3 1 2 S *-4.1611D-05 282.00 * 3 1 2 S *-1.3605D-04 285.00 * 3 1 2 S *-4.3628D-05 288.00 * 3 + 1 + 2 + + + + + + + *-4.7005D-04 291.00 * 3 1 2 S *-8.2651D-04 294.00 * 3 1 2 S *-7.0214D-04 297.00 * 3 1 2 S *-9.0455D-04 300.00 * 3 1 2 S *-7.0520D-04 303.00 * 3 1 2 S *-8.6448D-04 306.00 * 3 1 2 S *-5.8603D-04 309.00 * 3 1 2 S *-5.1768D-04 312.00 * 3 1 2 S *-5.7558D-04 315.00 * 3 1 2 S *-1.2940D-04 318.00 * 3 1+ 2 + +TE + + + + + + *-4.7478D-04 321.00 * 3 1 2 S *-6.1662D-04 324.00 * 3 1 2 S *-2.8320D-04 327.00 * 3 1 2 S *-7.0241D-04 330.00 * 3 1 2 S *-4.9966D-04 333.00 * 3 1 2 S *-6.1174D-04 336.00 * 3 1 2 S * 1.8255D-04 339.00 * 3 1 2 S *-4.5108D-04 342.00 * 3 1 2 S *-4.1659D-04 345.00 * 3 1 2 S *-4.8445D-04 348.00 * 3 1 2+ S + + + + + + + + *-1.1603D-04 351.00 *3 1 2 S *-4.8315D-04 354.00 *31 2 S * 6.0851D-05 357.00 * 1 2 S *-4.5238D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 10 = 8.0547D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 243.000 0.000 0.000 0.251 0.000 34.559 53.760 11.390 0.040 246.000 0.000 0.000 0.286 0.000 39.777 49.799 10.106 0.033 249.000 0.000 0.000 0.313 0.000 44.169 46.467 9.024 0.027 252.000 0.000 0.000 0.324 0.000 46.574 44.670 8.407 0.025 255.000 0.000 0.000 0.323 0.000 47.152 44.280 8.219 0.026 258.000 0.000 0.000 0.313 0.000 46.347 44.986 8.326 0.028 261.000 0.000 0.000 0.297 0.000 44.306 46.676 8.690 0.032 264.000 0.000 0.000 0.274 0.000 41.147 49.302 9.240 0.037 267.000 0.000 0.000 0.248 0.000 37.510 52.343 9.858 0.041 270.000 0.000 0.000 0.226 0.000 34.365 55.002 10.362 0.045 273.000 0.000 0.000 0.210 0.000 32.133 56.848 10.761 0.048 276.000 0.000 0.000 0.201 0.000 30.851 57.802 11.095 0.051 279.000 0.000 0.000 0.198 0.000 30.329 58.082 11.339 0.053 282.000 0.000 0.000 0.200 0.000 30.441 57.840 11.465 0.054 285.000 0.000 0.000 0.205 0.000 30.981 57.288 11.471 0.055 288.000 0.000 0.000 0.213 0.000 31.846 56.505 11.380 0.056 291.000 0.000 0.000 0.230 0.000 33.865 54.881 10.968 0.056 294.000 0.000 0.000 0.248 0.000 35.988 53.198 10.511 0.055 297.000 0.000 0.000 0.260 0.000 36.868 52.435 10.385 0.053 300.000 0.000 0.000 0.264 0.000 36.715 52.415 10.556 0.050 303.000 0.000 0.000 0.260 0.000 35.601 53.186 10.908 0.046 306.000 0.000 0.000 0.248 0.000 33.802 54.473 11.436 0.040 309.000 0.000 0.000 0.230 0.000 31.893 55.934 11.907 0.035 312.000 0.000 0.000 0.212 0.000 30.565 56.943 12.250 0.029 315.000 0.000 0.000 0.194 0.000 29.811 57.559 12.411 0.025 318.000 0.000 0.000 0.178 0.000 29.427 57.893 12.481 0.021 321.000 0.000 0.000 0.162 0.000 29.203 58.085 12.531 0.019 324.000 0.000 0.000 0.148 0.000 29.003 58.281 12.550 0.017 327.000 0.000 0.000 0.136 0.000 28.758 58.465 12.625 0.015 330.000 0.000 0.000 0.126 0.000 28.489 58.667 12.704 0.015 333.000 0.000 0.000 0.118 0.000 28.203 58.909 12.756 0.014 336.000 0.000 0.000 0.113 0.000 28.044 59.012 12.817 0.014 339.000 0.000 0.000 0.112 0.000 27.880 59.195 12.799 0.014 342.000 0.000 0.000 0.114 0.000 27.891 59.211 12.769 0.015 345.000 0.000 0.000 0.123 0.000 27.949 59.242 12.671 0.015 348.000 0.000 0.000 0.135 0.000 28.172 59.179 12.498 0.016 351.000 0.000 0.000 0.154 0.000 28.452 59.102 12.274 0.017 354.000 0.000 0.000 0.178 0.000 28.863 58.914 12.027 0.018 357.000 0.000 0.000 0.208 0.000 29.287 58.720 11.764 0.020 1 COMPARISON SPECTRA NUMBER 11 RESIDUAL 243.00 * 1 3 2 S * 1.0821D-03 246.00 * 1 3 2 S * 1.0564D-03 249.00 * 13 2 S * 1.1921D-03 252.00 * * 2 S * 1.2124D-03 255.00 * * 2 S * 1.5148D-03 258.00 * * + 2 + S + + + + + + + * 1.4744D-03 261.00 * 13 2 S * 1.5078D-03 264.00 * 1 3 2 S * 1.1600D-03 267.00 * 1 3 2 ET * 1.2297D-03 270.00 * 1 3 2 S * 9.6916D-04 273.00 * 1 3 2 S * 1.3441D-03 276.00 * 1 3 2 S * 1.2876D-03 279.00 * 1 3 2 S * 1.4581D-03 282.00 * 1 3 2 ET * 1.5217D-03 285.00 * 1 3 2 S * 1.6648D-03 288.00 * 1 + + 2 + S + + + + + + * 1.7902D-03 291.00 * 1 3 2 S * 1.8518D-03 294.00 * 1 3 2 S * 1.3255D-03 297.00 * 1 3 2 S * 1.2867D-03 300.00 * 1 3 2 S * 1.2328D-03 303.00 * 1 3 2 S * 1.6184D-03 306.00 * 1 3 2 S * 1.5183D-03 309.00 * 1 3 2 S * 1.7185D-03 312.00 * 1 3 2 S * 1.8081D-03 315.00 * 1 3 2 S * 1.6808D-03 318.00 * 1 3+ 2 + +S + + + + + + * 1.9001D-03 321.00 * 1 3 2 ET * 2.4084D-03 324.00 * 1 3 2 S * 2.2384D-03 327.00 * 1 3 2 S * 2.2872D-03 330.00 * 1 3 2 ET * 2.6284D-03 333.00 * 1 3 2 S * 2.4842D-03 336.00 * 1 3 2 ET * 2.3180D-03 339.00 * 1 3 2 S * 2.7567D-03 342.00 * 1 3 2 S * 2.1208D-03 345.00 * 1 3 2 S * 2.1380D-03 348.00 *1 3 2+ S + + + + + + + + * 1.7059D-03 351.00 *1 3 2 S * 1.6521D-03 354.00 *13 2 S * 1.1712D-03 357.00 * 3 2 S * 9.8893D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 11 = 1.8103D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 243.000 0.000 0.000 0.045 0.000 14.848 56.047 28.814 0.247 246.000 0.000 0.000 0.053 0.000 18.022 54.751 26.962 0.211 249.000 0.000 0.000 0.061 0.000 20.974 53.546 25.232 0.187 252.000 0.000 0.000 0.065 0.000 22.722 52.884 24.151 0.177 255.000 0.000 0.000 0.065 0.000 23.170 52.801 23.783 0.181 258.000 0.000 0.000 0.063 0.000 22.601 53.233 23.908 0.195 261.000 0.000 0.000 0.058 0.000 21.167 54.112 24.446 0.217 264.000 0.000 0.000 0.052 0.000 19.064 55.431 25.210 0.242 267.000 0.000 0.000 0.046 0.000 16.800 56.890 25.999 0.265 270.000 0.000 0.000 0.040 0.000 14.968 58.133 26.576 0.282 273.000 0.000 0.000 0.037 0.000 13.719 58.897 27.053 0.294 276.000 0.000 0.000 0.035 0.000 13.003 59.119 27.537 0.305 279.000 0.000 0.000 0.034 0.000 12.697 59.003 27.951 0.315 282.000 0.000 0.000 0.034 0.000 12.728 58.685 28.227 0.325 285.000 0.000 0.000 0.035 0.000 12.994 58.307 28.331 0.332 288.000 0.000 0.000 0.037 0.000 13.445 57.888 28.291 0.339 291.000 0.000 0.000 0.041 0.000 14.565 57.275 27.777 0.342 294.000 0.000 0.000 0.045 0.000 15.795 56.655 27.163 0.342 297.000 0.000 0.000 0.047 0.000 16.305 56.271 27.043 0.334 300.000 0.000 0.000 0.048 0.000 16.182 56.059 27.396 0.314 303.000 0.000 0.000 0.047 0.000 15.502 56.200 27.968 0.283 306.000 0.000 0.000 0.044 0.000 14.445 56.488 28.778 0.246 309.000 0.000 0.000 0.040 0.000 13.382 56.951 29.419 0.208 312.000 0.000 0.000 0.036 0.000 12.662 57.244 29.884 0.174 315.000 0.000 0.000 0.033 0.000 12.268 57.479 30.074 0.146 318.000 0.000 0.000 0.030 0.000 12.071 57.627 30.148 0.124 321.000 0.000 0.000 0.027 0.000 11.955 57.702 30.207 0.109 324.000 0.000 0.000 0.025 0.000 11.856 57.812 30.209 0.098 327.000 0.000 0.000 0.023 0.000 11.726 57.848 30.313 0.090 330.000 0.000 0.000 0.021 0.000 11.585 57.891 30.419 0.085 333.000 0.000 0.000 0.020 0.000 11.440 57.988 30.470 0.082 336.000 0.000 0.000 0.019 0.000 11.356 57.985 30.560 0.081 339.000 0.000 0.000 0.019 0.000 11.281 58.122 30.496 0.082 342.000 0.000 0.000 0.019 0.000 11.291 58.167 30.439 0.084 345.000 0.000 0.000 0.021 0.000 11.335 58.299 30.258 0.087 348.000 0.000 0.000 0.023 0.000 11.468 58.458 29.958 0.093 351.000 0.000 0.000 0.026 0.000 11.639 58.668 29.566 0.100 354.000 0.000 0.000 0.030 0.000 11.879 58.837 29.146 0.108 357.000 0.000 0.000 0.036 0.000 12.131 59.022 28.694 0.117 1 COMPARISON SPECTRA NUMBER 12 RESIDUAL 243.00 *1 2 3 S *-7.5454D-04 246.00 * 1 23 S *-2.9768D-04 249.00 * 1 23 S *-2.6698D-04 252.00 * 1 * S *-1.8942D-04 255.00 * 1 23 S *-2.2688D-04 258.00 *1 + + S + + + + + + + *-6.7176D-05 261.00 *1 * S *-4.0444D-04 264.00 *1 * S *-4.6145D-04 267.00 *1 23 S *-5.6435D-04 270.00 *1 * S *-9.0398D-04 273.00 *1 23 TE *-1.3260D-03 276.00 *1 23 S *-9.6802D-04 279.00 *1 23 S *-1.1155D-03 282.00 *1 2 3 S *-1.1244D-03 285.00 *1 2 3 S *-9.0665D-04 288.00 *1 + 2 3 + + S + + + + + + *-5.0870D-04 291.00 *1 2 3 S *-6.2513D-04 294.00 *1 2 3 S *-1.8671D-04 297.00 *1 23 S * 3.2671D-05 300.00 *1 2 3 S *-8.3607D-05 303.00 *1 23 S * 6.4993D-05 306.00 *1 2 3 S * 2.0890D-04 309.00 *1 2 3 S *-8.8958D-05 312.00 *1 2 3 S * 2.4362D-04 315.00 *1 2 3 S *-1.4052D-04 318.00 *1 + 2 3 + + + + + + + + *-2.5580D-04 321.00 *1 2 3 S *-7.2101D-05 324.00 *1 2 3 S *-1.2776D-04 327.00 *1 2 3 S * 7.5375D-05 330.00 *1 2 3 S * 1.6645D-04 333.00 *1 2 3 ET * 2.3511D-04 336.00 *1 2 3 S * 3.0509D-04 339.00 * 2 3 S * 1.4092D-04 342.00 * 2 3 S * 5.3027D-04 345.00 * 2 3 S *-1.8125D-05 348.00 * 23 + S + + + + + + + + *-8.7064D-05 351.00 * 23 S * 2.0929D-04 354.00 * * S *-9.8846D-05 357.00 * * S *-6.4993D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 12 = 5.4091D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 243.000 0.000 0.000 0.007 0.000 5.026 43.261 50.716 0.991 246.000 0.000 0.000 0.008 0.000 6.310 43.715 49.089 0.878 249.000 0.000 0.000 0.010 0.000 7.585 44.156 47.449 0.800 252.000 0.000 0.000 0.011 0.000 8.384 44.495 46.336 0.774 255.000 0.000 0.000 0.011 0.000 8.600 44.690 45.902 0.797 258.000 0.000 0.000 0.010 0.000 8.351 44.851 45.935 0.853 261.000 0.000 0.000 0.009 0.000 7.717 44.989 46.347 0.938 264.000 0.000 0.000 0.008 0.000 6.822 45.231 46.910 1.029 267.000 0.000 0.000 0.007 0.000 5.897 45.538 47.456 1.101 270.000 0.000 0.000 0.006 0.000 5.178 45.856 47.804 1.156 273.000 0.000 0.000 0.006 0.000 4.695 45.963 48.143 1.193 276.000 0.000 0.000 0.005 0.000 4.413 45.755 48.599 1.228 279.000 0.000 0.000 0.005 0.000 4.284 45.403 49.046 1.261 282.000 0.000 0.000 0.005 0.000 4.283 45.028 49.389 1.295 285.000 0.000 0.000 0.005 0.000 4.372 44.732 49.564 1.326 288.000 0.000 0.000 0.005 0.000 4.533 44.507 49.600 1.354 291.000 0.000 0.000 0.006 0.000 4.959 44.472 49.183 1.380 294.000 0.000 0.000 0.007 0.000 5.440 44.501 48.653 1.399 297.000 0.000 0.000 0.007 0.000 5.637 44.365 48.620 1.371 300.000 0.000 0.000 0.007 0.000 5.576 44.046 49.086 1.285 303.000 0.000 0.000 0.007 0.000 5.301 43.818 49.726 1.148 306.000 0.000 0.000 0.006 0.000 4.883 43.542 50.584 0.986 309.000 0.000 0.000 0.006 0.000 4.480 43.476 51.213 0.826 312.000 0.000 0.000 0.005 0.000 4.211 43.415 51.683 0.685 315.000 0.000 0.000 0.005 0.000 4.069 43.478 51.874 0.574 318.000 0.000 0.000 0.004 0.000 4.001 43.551 51.955 0.489 321.000 0.000 0.000 0.004 0.000 3.960 43.582 52.027 0.427 324.000 0.000 0.000 0.004 0.000 3.927 43.661 52.025 0.383 327.000 0.000 0.000 0.003 0.000 3.878 43.630 52.136 0.352 330.000 0.000 0.000 0.003 0.000 3.826 43.599 52.240 0.332 333.000 0.000 0.000 0.003 0.000 3.775 43.627 52.275 0.321 336.000 0.000 0.000 0.003 0.000 3.742 43.573 52.366 0.317 339.000 0.000 0.000 0.003 0.000 3.718 43.687 52.271 0.321 342.000 0.000 0.000 0.003 0.000 3.724 43.744 52.200 0.329 345.000 0.000 0.000 0.003 0.000 3.745 43.924 51.986 0.343 348.000 0.000 0.000 0.003 0.000 3.802 44.189 51.640 0.365 351.000 0.000 0.000 0.004 0.000 3.875 44.540 51.185 0.397 354.000 0.000 0.000 0.004 0.000 3.974 44.888 50.707 0.427 357.000 0.000 0.000 0.005 0.000 4.080 45.265 50.182 0.468 1 COMPARISON SPECTRA NUMBER 13 RESIDUAL 243.00 *4 2 3 S *-1.0480D-03 246.00 * 2 3 S *-5.0241D-04 249.00 * 2 3 S *-1.3896D-04 252.00 * 2 3 S * 1.9668D-05 255.00 * 2 3 S * 5.1226D-05 258.00 * 2 + 3 +S + + + + + + + *-3.3801D-04 261.00 * 2 3 S *-3.2411D-04 264.00 * 2 3 S *-7.3589D-04 267.00 * 2 3 S *-1.0523D-03 270.00 * 2 3 TE *-1.3450D-03 273.00 * 2 3 S *-1.2945D-03 276.00 *4 2 3 S *-1.5030D-03 279.00 *4 2 3 S *-1.4061D-03 282.00 *4 2 3 S *-1.3117D-03 285.00 *4 2 3 S *-1.5122D-03 288.00 *4 2+ + 3 + S + + + + + + *-8.3788D-04 291.00 *4 2 3 S *-9.0207D-04 294.00 *4 2 3 S *-6.3136D-04 297.00 *4 2 3 S *-3.6295D-04 300.00 * 2 3 S *-1.2786D-04 303.00 * 2 3 S *-4.4621D-06 306.00 * 2 3 S *-3.0182D-04 309.00 * 2 3 S *-3.5299D-04 312.00 * 2 3 S *-6.2120D-04 315.00 * 2 3 S *-2.8765D-04 318.00 * 2 + +3 + + + + + + + *-1.8340D-04 321.00 * 2 3 S *-4.2256D-04 324.00 * 2 3 S *-2.2253D-04 327.00 * 2 3 S * 5.8016D-05 330.00 * 2 3 S *-2.4860D-04 333.00 * 2 3 S * 3.1784D-04 336.00 * 2 3 S *-1.5026D-04 339.00 * 2 3 S * 4.0833D-05 342.00 * 2 3 S *-1.6864D-04 345.00 * 2 3 S *-3.0885D-04 348.00 * 2 + S + + + + + + + + *-2.3513D-04 351.00 * 2 3 S *-3.3638D-04 354.00 * 2 3 S *-6.0008D-04 357.00 * 2 3 S *-5.0813D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 13 = 7.3832D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 243.000 0.000 0.000 0.001 0.000 1.358 26.287 69.308 3.046 246.000 0.000 0.000 0.001 0.000 1.739 27.091 68.418 2.751 249.000 0.000 0.000 0.001 0.000 2.131 27.895 67.416 2.557 252.000 0.000 0.000 0.001 0.000 2.384 28.458 66.652 2.505 255.000 0.000 0.000 0.001 0.000 2.455 28.687 66.268 2.589 258.000 0.000 0.000 0.001 0.000 2.377 28.715 66.143 2.764 261.000 0.000 0.000 0.001 0.000 2.180 28.583 66.223 3.013 264.000 0.000 0.000 0.001 0.000 1.908 28.452 66.365 3.273 267.000 0.000 0.000 0.001 0.000 1.634 28.379 66.514 3.471 270.000 0.000 0.000 0.001 0.000 1.425 28.390 66.563 3.621 273.000 0.000 0.000 0.001 0.000 1.286 28.309 66.688 3.717 276.000 0.000 0.000 0.001 0.000 1.202 28.030 66.961 3.806 279.000 0.000 0.000 0.001 0.000 1.162 27.686 67.263 3.889 282.000 0.000 0.000 0.001 0.000 1.157 27.363 67.499 3.980 285.000 0.000 0.000 0.001 0.000 1.179 27.134 67.617 4.070 288.000 0.000 0.000 0.001 0.000 1.222 26.986 67.637 4.154 291.000 0.000 0.000 0.001 0.000 1.342 27.072 67.336 4.249 294.000 0.000 0.000 0.001 0.000 1.480 27.231 66.958 4.330 297.000 0.000 0.000 0.001 0.000 1.536 27.191 67.020 4.251 300.000 0.000 0.000 0.001 0.000 1.517 26.953 67.554 3.976 303.000 0.000 0.000 0.001 0.000 1.439 26.748 68.268 3.545 306.000 0.000 0.000 0.001 0.000 1.320 26.475 69.173 3.031 309.000 0.000 0.000 0.001 0.000 1.208 26.377 69.880 2.534 312.000 0.000 0.000 0.001 0.000 1.135 26.314 70.452 2.099 315.000 0.000 0.000 0.001 0.000 1.098 26.372 70.768 1.762 318.000 0.000 0.000 0.001 0.000 1.080 26.450 70.967 1.502 321.000 0.000 0.000 0.000 0.000 1.070 26.491 71.126 1.312 324.000 0.000 0.000 0.000 0.000 1.062 26.565 71.192 1.180 327.000 0.000 0.000 0.000 0.000 1.049 26.540 71.327 1.084 330.000 0.000 0.000 0.000 0.000 1.034 26.509 71.436 1.020 333.000 0.000 0.000 0.000 0.000 1.020 26.521 71.472 0.986 336.000 0.000 0.000 0.000 0.000 1.011 26.470 71.546 0.973 339.000 0.000 0.000 0.000 0.000 1.005 26.553 71.454 0.988 342.000 0.000 0.000 0.000 0.000 1.007 26.598 71.383 1.012 345.000 0.000 0.000 0.000 0.000 1.014 26.744 71.187 1.055 348.000 0.000 0.000 0.000 0.000 1.031 26.966 70.874 1.128 351.000 0.000 0.000 0.000 0.000 1.055 27.261 70.457 1.228 354.000 0.000 0.000 0.001 0.000 1.085 27.563 70.026 1.325 357.000 0.000 0.000 0.001 0.000 1.118 27.888 69.534 1.460 1 COMPARISON SPECTRA NUMBER 14 RESIDUAL 243.00 * 24 3 S *-4.4863D-04 246.00 * 24 3 S *-7.7801D-04 249.00 * * 3 S *-1.0385D-03 252.00 * * 3 TE *-1.0062D-03 255.00 * * 3 S *-8.3567D-04 258.00 *24 + 3 + + + + + + + + *-7.6431D-04 261.00 *24 3 S *-8.6461D-04 264.00 *24 3 S *-1.0629D-03 267.00 *24 3 S *-8.4433D-04 270.00 * 24 3 S *-6.3849D-04 273.00 * 24 3 S *-6.8016D-04 276.00 * 2 4 3 S *-6.0402D-04 279.00 * 2 4 3 S *-6.5592D-04 282.00 * 2 4 3 S *-5.6639D-04 285.00 * 2 4 3 S *-7.3160D-05 288.00 * 2 4 + + 3 + S + + + + + + *-4.5250D-04 291.00 * 2 4 3 S *-1.7660D-04 294.00 * 2 4 3 S *-9.9179D-05 297.00 * 2 4 3 S *-3.0791D-04 300.00 * 24 3 S *-4.6706D-04 303.00 *2 4 3 S *-3.3710D-04 306.00 *24 3 S *-8.7383D-04 309.00 * * 3 S *-1.0169D-03 312.00 * * 3 S *-1.0896D-03 315.00 *42 3 S *-9.7512D-04 318.00 *42 + + 3 TE + + + + + + + *-1.5854D-03 321.00 *42 3 S *-1.5427D-03 324.00 *42 3 S *-1.8313D-03 327.00 *42 3 S *-1.9057D-03 330.00 *42 3 TE *-1.8323D-03 333.00 *42 3 S *-1.5526D-03 336.00 *42 3 S *-1.8958D-03 339.00 * 2 3 S *-1.2636D-03 342.00 *2 3 S *-1.2696D-03 345.00 *2 3 S *-7.9453D-04 348.00 *2 + 3 S + + + + + + + + *-8.3169D-04 351.00 *2 3 S *-1.0811D-03 354.00 * 3S *-7.9596D-04 357.00 * 3S *-3.1623D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 14 = 1.0829D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 243.000 0.000 0.000 0.000 0.000 0.125 8.515 79.108 12.252 246.000 0.000 0.000 0.000 0.000 0.163 8.946 79.611 11.280 249.000 0.000 0.000 0.000 0.000 0.203 9.367 79.770 10.659 252.000 0.000 0.000 0.000 0.000 0.229 9.643 79.587 10.540 255.000 0.000 0.000 0.000 0.000 0.236 9.723 79.145 10.896 258.000 0.000 0.000 0.000 0.000 0.227 9.676 78.534 11.562 261.000 0.000 0.000 0.000 0.000 0.206 9.529 77.793 12.472 264.000 0.000 0.000 0.000 0.000 0.178 9.375 77.054 13.392 267.000 0.000 0.000 0.000 0.000 0.151 9.265 76.513 14.071 270.000 0.000 0.000 0.000 0.000 0.131 9.209 76.078 14.582 273.000 0.000 0.000 0.000 0.000 0.118 9.137 75.849 14.896 276.000 0.000 0.000 0.000 0.000 0.109 8.996 75.728 15.166 279.000 0.000 0.000 0.000 0.000 0.105 8.836 75.646 15.413 282.000 0.000 0.000 0.000 0.000 0.104 8.688 75.517 15.692 285.000 0.000 0.000 0.000 0.000 0.106 8.579 75.337 15.978 288.000 0.000 0.000 0.000 0.000 0.109 8.506 75.126 16.259 291.000 0.000 0.000 0.000 0.000 0.120 8.527 74.736 16.617 294.000 0.000 0.000 0.000 0.000 0.132 8.581 74.347 16.940 297.000 0.000 0.000 0.000 0.000 0.138 8.589 74.599 16.674 300.000 0.000 0.000 0.000 0.000 0.137 8.562 75.618 15.683 303.000 0.000 0.000 0.000 0.000 0.131 8.580 77.169 14.119 306.000 0.000 0.000 0.000 0.000 0.122 8.589 79.079 12.210 309.000 0.000 0.000 0.000 0.000 0.113 8.665 80.888 10.335 312.000 0.000 0.000 0.000 0.000 0.107 8.743 82.489 8.661 315.000 0.000 0.000 0.000 0.000 0.105 8.852 83.701 7.342 318.000 0.000 0.000 0.000 0.000 0.104 8.952 84.631 6.314 321.000 0.000 0.000 0.000 0.000 0.103 9.019 85.329 5.548 324.000 0.000 0.000 0.000 0.000 0.103 9.086 85.801 5.010 327.000 0.000 0.000 0.000 0.000 0.102 9.101 86.183 4.615 330.000 0.000 0.000 0.000 0.000 0.101 9.103 86.444 4.351 333.000 0.000 0.000 0.000 0.000 0.100 9.117 86.576 4.207 336.000 0.000 0.000 0.000 0.000 0.099 9.098 86.652 4.151 339.000 0.000 0.000 0.000 0.000 0.098 9.128 86.558 4.215 342.000 0.000 0.000 0.000 0.000 0.098 9.141 86.444 4.317 345.000 0.000 0.000 0.000 0.000 0.099 9.191 86.208 4.502 348.000 0.000 0.000 0.000 0.000 0.101 9.267 85.821 4.812 351.000 0.000 0.000 0.000 0.000 0.103 9.366 85.294 5.237 354.000 0.000 0.000 0.000 0.000 0.106 9.469 84.773 5.652 357.000 0.000 0.000 0.000 0.000 0.109 9.572 84.098 6.221 1 COMPARISON SPECTRA NUMBER 15 RESIDUAL 243.00 *2 4 3 S * 2.1516D-04 246.00 *2 4 3 S *-6.3168D-05 249.00 *2 4 3 S * 9.6455D-06 252.00 *2 4 3 S *-1.3835D-04 255.00 *2 4 3 S *-1.4975D-04 258.00 *2 4 + 3 T+ + + + + + + + *-1.4567D-04 261.00 *2 4 3 S * 1.2805D-04 264.00 * 4 3 S * 2.7992D-04 267.00 *2 4 3 S *-6.0801D-05 270.00 *2 4 3 S * 3.0627D-04 273.00 *2 4 3 S *-2.9546D-05 276.00 *2 4 3 ET * 4.6285D-04 279.00 *2 4 3 S * 3.5304D-04 282.00 *2 4 3 ET * 3.9042D-04 285.00 *2 4 3 S * 3.9274D-04 288.00 *2 4+ + 3 + S + + + + + + * 4.1622D-05 291.00 *2 4 3 S *-1.8226D-04 294.00 *2 4 3 S * 2.1912D-04 297.00 *2 4 3 S * 1.0140D-04 300.00 *2 4 3 TE *-3.2714D-04 303.00 *2 4 3 S *-2.3042D-04 306.00 *2 4 3 S *-2.3209D-04 309.00 *2 4 3 S * 1.0335D-04 312.00 *2 4 3 S * 3.6463D-04 315.00 *2 4 3 S *-1.9082D-04 318.00 *24 + + 3 S + + + + + + + * 3.4497D-04 321.00 *24 3 S *-1.4791D-05 324.00 *24 3 S * 3.3143D-04 327.00 *24 3 S * 5.1014D-04 330.00 *24 3 S * 1.7131D-04 333.00 ** 3 S * 2.3894D-04 336.00 ** 3 S * 5.2296D-04 339.00 ** 3 S *-4.8557D-05 342.00 *4 3 S * 1.4960D-04 345.00 *4 3 S * 3.6152D-04 348.00 *4 +3 S + + + + + + + + * 6.7655D-05 351.00 * 3 S * 2.0238D-04 354.00 * 3 S * 2.9221D-04 357.00 * 3S * 4.2526D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 15 = 2.8059D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 243.000 0.000 0.000 0.000 0.000 0.037 4.529 74.826 20.608 246.000 0.000 0.000 0.000 0.000 0.049 4.802 76.000 19.149 249.000 0.000 0.000 0.000 0.000 0.062 5.062 76.660 18.216 252.000 0.000 0.000 0.000 0.000 0.070 5.223 76.654 18.053 255.000 0.000 0.000 0.000 0.000 0.072 5.254 76.054 18.620 258.000 0.000 0.000 0.000 0.000 0.069 5.201 75.075 19.655 261.000 0.000 0.000 0.000 0.000 0.062 5.084 73.811 21.043 264.000 0.000 0.000 0.000 0.000 0.053 4.964 72.557 22.425 267.000 0.000 0.000 0.000 0.000 0.045 4.878 71.646 23.430 270.000 0.000 0.000 0.000 0.000 0.039 4.829 70.950 24.182 273.000 0.000 0.000 0.000 0.000 0.035 4.779 70.548 24.638 276.000 0.000 0.000 0.000 0.000 0.032 4.693 70.254 25.020 279.000 0.000 0.000 0.000 0.000 0.031 4.598 70.006 25.365 282.000 0.000 0.000 0.000 0.000 0.030 4.509 69.704 25.756 285.000 0.000 0.000 0.000 0.000 0.031 4.442 69.366 26.161 288.000 0.000 0.000 0.000 0.000 0.032 4.394 69.014 26.560 291.000 0.000 0.000 0.000 0.000 0.035 4.394 68.490 27.081 294.000 0.000 0.000 0.000 0.000 0.038 4.413 67.997 27.552 297.000 0.000 0.000 0.000 0.000 0.040 4.426 68.362 27.172 300.000 0.000 0.000 0.000 0.000 0.040 4.443 69.781 25.736 303.000 0.000 0.000 0.000 0.000 0.039 4.503 72.024 23.434 306.000 0.000 0.000 0.000 0.000 0.036 4.571 74.843 20.549 309.000 0.000 0.000 0.000 0.000 0.034 4.677 77.647 17.642 312.000 0.000 0.000 0.000 0.000 0.033 4.781 80.210 14.976 315.000 0.000 0.000 0.000 0.000 0.032 4.891 82.247 12.829 318.000 0.000 0.000 0.000 0.000 0.033 4.988 83.855 11.125 321.000 0.000 0.000 0.000 0.000 0.033 5.057 85.074 9.837 324.000 0.000 0.000 0.000 0.000 0.033 5.117 85.928 8.922 327.000 0.000 0.000 0.000 0.000 0.032 5.141 86.582 8.244 330.000 0.000 0.000 0.000 0.000 0.032 5.154 87.025 7.790 333.000 0.000 0.000 0.000 0.000 0.032 5.167 87.260 7.540 336.000 0.000 0.000 0.000 0.000 0.031 5.158 87.368 7.443 339.000 0.000 0.000 0.000 0.000 0.031 5.174 87.240 7.555 342.000 0.000 0.000 0.000 0.000 0.031 5.177 87.060 7.732 345.000 0.000 0.000 0.000 0.000 0.031 5.199 86.716 8.054 348.000 0.000 0.000 0.000 0.000 0.032 5.231 86.148 8.589 351.000 0.000 0.000 0.000 0.000 0.033 5.272 85.374 9.322 354.000 0.000 0.000 0.000 0.000 0.033 5.315 84.619 10.032 357.000 0.000 0.000 0.000 0.000 0.034 5.352 83.615 10.999 1 COMPARISON SPECTRA NUMBER 16 RESIDUAL 243.00 *2 4 3 S * 1.7761D-03 246.00 * 4 3 S * 1.0840D-03 249.00 * 4 3 S * 9.4850D-04 252.00 * 4 3 S * 7.5134D-04 255.00 * 4 3 S * 4.1976D-04 258.00 * 4 + 3 S+ + + + + + + + * 4.6203D-04 261.00 * 4 3 S * 3.7880D-04 264.00 * 4 3 ET * 8.1478D-04 267.00 * 4 3 S * 1.2268D-03 270.00 * 4 3 S * 1.0792D-03 273.00 * 4 3 S * 1.7887D-03 276.00 * 4 3 S * 1.6828D-03 279.00 *2 4 3 S * 1.8544D-03 282.00 *2 4 3 S * 1.9322D-03 285.00 *2 4 3 S * 1.4604D-03 288.00 *2 + 4 + 3 + S + + + + + + * 1.6810D-03 291.00 *2 4 3 S * 1.4429D-03 294.00 * 4 3 S * 1.0350D-03 297.00 * 4 3 S * 9.9180D-04 300.00 * 4 3 S * 1.2063D-03 303.00 * 4 3 S * 8.2541D-04 306.00 * 4 3 S * 9.9898D-04 309.00 * 4 3 S * 8.4568D-04 312.00 * 4 3 S * 7.4304D-04 315.00 * 4 3 S * 1.0891D-03 318.00 * 4 + + S + + + + + + + * 1.0557D-03 321.00 * 4 3 S * 1.1868D-03 324.00 *2 4 3 S * 7.7261D-04 327.00 *24 3 ET * 7.9879D-04 330.00 *24 3 S * 8.7320D-04 333.00 * 4 3 S * 2.9758D-04 336.00 * 4 3 S * 8.9662D-04 339.00 * 4 3 S * 4.7673D-04 342.00 *4 3 S * 6.8860D-04 345.00 *4 3 S * 3.2524D-04 348.00 *4 + S + + + + + + + + * 8.6220D-04 351.00 *4 3ET * 1.0690D-03 354.00 *4 3S * 1.0678D-03 357.00 * 3 S * 6.2232D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 16 = 1.1610D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 243.000 0.000 0.000 0.000 0.000 0.020 3.212 70.774 25.993 246.000 0.000 0.000 0.000 0.000 0.026 3.424 72.268 24.281 249.000 0.000 0.000 0.000 0.000 0.033 3.623 73.161 23.183 252.000 0.000 0.000 0.000 0.000 0.038 3.742 73.224 22.996 255.000 0.000 0.000 0.000 0.000 0.038 3.757 72.526 23.678 258.000 0.000 0.000 0.000 0.000 0.037 3.707 71.347 24.909 261.000 0.000 0.000 0.000 0.000 0.033 3.606 69.818 26.543 264.000 0.000 0.000 0.000 0.000 0.028 3.505 68.312 28.155 267.000 0.000 0.000 0.000 0.000 0.024 3.433 67.226 29.317 270.000 0.000 0.000 0.000 0.000 0.020 3.390 66.407 30.183 273.000 0.000 0.000 0.000 0.000 0.018 3.349 65.929 30.704 276.000 0.000 0.000 0.000 0.000 0.017 3.284 65.562 31.136 279.000 0.000 0.000 0.000 0.000 0.016 3.214 65.246 31.524 282.000 0.000 0.000 0.000 0.000 0.016 3.147 64.872 31.965 285.000 0.000 0.000 0.000 0.000 0.016 3.096 64.466 32.422 288.000 0.000 0.000 0.000 0.000 0.017 3.058 64.052 32.873 291.000 0.000 0.000 0.000 0.000 0.018 3.054 63.465 33.463 294.000 0.000 0.000 0.000 0.000 0.020 3.062 62.920 33.998 297.000 0.000 0.000 0.000 0.000 0.021 3.075 63.335 33.569 300.000 0.000 0.000 0.000 0.000 0.021 3.101 64.940 31.938 303.000 0.000 0.000 0.000 0.000 0.020 3.166 67.519 29.295 306.000 0.000 0.000 0.000 0.000 0.019 3.243 70.811 25.927 309.000 0.000 0.000 0.000 0.000 0.018 3.350 74.161 22.470 312.000 0.000 0.000 0.000 0.000 0.018 3.455 77.285 19.242 315.000 0.000 0.000 0.000 0.000 0.018 3.560 79.819 16.603 318.000 0.000 0.000 0.000 0.000 0.018 3.651 81.851 14.480 321.000 0.000 0.000 0.000 0.000 0.018 3.718 83.404 12.860 324.000 0.000 0.000 0.000 0.000 0.018 3.774 84.507 11.701 327.000 0.000 0.000 0.000 0.000 0.018 3.800 85.345 10.837 330.000 0.000 0.000 0.000 0.000 0.018 3.815 85.912 10.255 333.000 0.000 0.000 0.000 0.000 0.018 3.829 86.218 9.935 336.000 0.000 0.000 0.000 0.000 0.017 3.823 86.350 9.809 339.000 0.000 0.000 0.000 0.000 0.017 3.833 86.195 9.954 342.000 0.000 0.000 0.000 0.000 0.017 3.833 85.968 10.182 345.000 0.000 0.000 0.000 0.000 0.017 3.846 85.542 10.594 348.000 0.000 0.000 0.000 0.000 0.018 3.863 84.840 11.280 351.000 0.000 0.000 0.000 0.000 0.018 3.884 83.884 12.214 354.000 0.000 0.000 0.000 0.000 0.018 3.908 82.958 13.116 357.000 0.000 0.000 0.000 0.000 0.019 3.922 81.723 14.336 1 COMPARISON SPECTRA NUMBER 17 RESIDUAL 243.00 * 4 3 S *-6.3934D-04 246.00 * 4 3 S * 4.7004D-04 249.00 * 4 3 S * 5.7345D-04 252.00 * 4 3 S * 4.3178D-04 255.00 * 4 3 S * 5.5354D-04 258.00 * 4 + S+ + + + + + + + * 6.9494D-04 261.00 * 4 3 S * 5.7196D-04 264.00 * 43 ET * 7.8535D-04 267.00 * * S * 1.1037D-03 270.00 * * S * 6.2260D-04 273.00 * * S * 1.1603D-03 276.00 * * S *-1.6702D-04 279.00 * 34 S *-3.3097D-04 282.00 * 3 4 S *-4.0554D-04 285.00 * 3 4 TE *-6.5798D-04 288.00 * + 3 + + S + + + + + + *-1.1552D-03 291.00 * 3 4 S *-1.3823D-03 294.00 * 3 4 S *-1.3420D-03 297.00 * 3 4 S *-1.3604D-03 300.00 * 34 S *-8.5389D-04 303.00 * * S *-1.3258D-03 306.00 * 4 3 S *-6.4753D-04 309.00 * 4 3 S *-4.3730D-04 312.00 * 4 3 S *-4.1940D-04 315.00 * 4 3 S *-5.3367D-04 318.00 * 4 + 3 + S + + + + + + + *-3.1078D-04 321.00 * 4 3 S *-5.3218D-06 324.00 * 4 3 S * 3.6559D-04 327.00 * 4 3 S *-1.4049D-04 330.00 * 4 3 S *-1.1293D-04 333.00 * 4 3 S *-4.9381D-04 336.00 * 4 3 S *-5.8296D-04 339.00 * 4 3 S *-1.1911D-04 342.00 * 4 3 S *-4.4949D-04 345.00 * 4 3 S *-5.9753D-04 348.00 * 4 3 + + + + + + + + + *-7.7698D-04 351.00 * 4 3 S *-7.0151D-04 354.00 *4 3 S *-4.9487D-04 357.00 *4 3 S *-3.5465D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 17 = 7.5415D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 243.000 0.000 0.000 0.000 0.000 0.003 1.149 54.978 43.871 246.000 0.000 0.000 0.000 0.000 0.004 1.245 57.081 41.670 249.000 0.000 0.000 0.000 0.000 0.006 1.332 58.433 40.229 252.000 0.000 0.000 0.000 0.000 0.006 1.379 58.618 39.998 255.000 0.000 0.000 0.000 0.000 0.006 1.376 57.694 40.924 258.000 0.000 0.000 0.000 0.000 0.006 1.341 56.099 42.554 261.000 0.000 0.000 0.000 0.000 0.005 1.285 54.057 44.652 264.000 0.000 0.000 0.000 0.000 0.005 1.230 52.106 46.659 267.000 0.000 0.000 0.000 0.000 0.004 1.192 50.734 48.070 270.000 0.000 0.000 0.000 0.000 0.003 1.168 49.724 49.104 273.000 0.000 0.000 0.000 0.000 0.003 1.149 49.133 49.715 276.000 0.000 0.000 0.000 0.000 0.003 1.122 48.663 50.212 279.000 0.000 0.000 0.000 0.000 0.003 1.094 48.251 50.652 282.000 0.000 0.000 0.000 0.000 0.002 1.067 47.779 51.152 285.000 0.000 0.000 0.000 0.000 0.003 1.045 47.284 51.669 288.000 0.000 0.000 0.000 0.000 0.003 1.028 46.793 52.177 291.000 0.000 0.000 0.000 0.000 0.003 1.022 46.130 52.846 294.000 0.000 0.000 0.000 0.000 0.003 1.020 45.528 53.449 297.000 0.000 0.000 0.000 0.000 0.003 1.028 45.998 52.971 300.000 0.000 0.000 0.000 0.000 0.003 1.051 47.833 51.112 303.000 0.000 0.000 0.000 0.000 0.003 1.099 50.908 47.991 306.000 0.000 0.000 0.000 0.000 0.003 1.160 55.046 43.790 309.000 0.000 0.000 0.000 0.000 0.003 1.238 59.554 39.205 312.000 0.000 0.000 0.000 0.000 0.003 1.317 64.038 34.642 315.000 0.000 0.000 0.000 0.000 0.003 1.394 67.911 30.692 318.000 0.000 0.000 0.000 0.000 0.003 1.461 71.177 27.358 321.000 0.000 0.000 0.000 0.000 0.003 1.513 73.769 24.714 324.000 0.000 0.000 0.000 0.000 0.003 1.555 75.675 22.766 327.000 0.000 0.000 0.000 0.000 0.003 1.581 77.136 21.280 330.000 0.000 0.000 0.000 0.000 0.003 1.597 78.135 20.264 333.000 0.000 0.000 0.000 0.000 0.003 1.608 78.688 19.701 336.000 0.000 0.000 0.000 0.000 0.003 1.608 78.912 19.477 339.000 0.000 0.000 0.000 0.000 0.003 1.610 78.651 19.735 342.000 0.000 0.000 0.000 0.000 0.003 1.606 78.254 20.137 345.000 0.000 0.000 0.000 0.000 0.003 1.604 77.530 20.862 348.000 0.000 0.000 0.000 0.000 0.003 1.600 76.343 22.053 351.000 0.000 0.000 0.000 0.000 0.003 1.593 74.755 23.649 354.000 0.000 0.000 0.000 0.000 0.003 1.588 73.248 25.161 357.000 0.000 0.000 0.000 0.000 0.003 1.574 71.262 27.160 1 COMPARISON SPECTRA NUMBER 18 RESIDUAL 243.00 * 3 4 S * 5.0859D-04 246.00 * 3 4 S * 1.0506D-04 249.00 * 34 S *-1.1780D-04 252.00 * 34 S * 1.9178D-04 255.00 * 3 4 S * 5.8888D-05 258.00 * 3 + S + + + + + + + + * 1.7476D-04 261.00 * 3 4 S * 5.9497D-04 264.00 * 3 4 ET * 8.9059D-04 267.00 * 3 4 S * 4.4603D-04 270.00 * 3 4 S * 1.4654D-03 273.00 * 3 4 S * 3.5601D-04 276.00 * 3 4 S * 9.4579D-04 279.00 * 3 4 S * 1.2947D-03 282.00 * 3 4 S * 6.0831D-04 285.00 * 3 4 S * 7.6126D-04 288.00 * + 3 + 4 + E+ + + + + + * 5.4398D-04 291.00 * 3 4 S * 1.4435D-03 294.00 * 3 4 S * 3.1462D-04 297.00 * 3 4 S * 3.2110D-04 300.00 * 3 4 S * 1.3292D-04 303.00 * 3 4 S * 3.2363D-04 306.00 * 3 4 S * 4.6961D-04 309.00 * 34 S * 5.0176D-04 312.00 * 43 S * 2.8323D-04 315.00 * 4 3 S * 4.8792D-04 318.00 * 4 + 3 + + + + + + + + * 4.1111D-04 321.00 * 4 3 S * 7.4729D-05 324.00 * 4 3 S * 2.7205D-05 327.00 * 4 3 S *-4.6974D-04 330.00 * 4 3 S * 1.6810D-04 333.00 * 4 3 S *-7.8406D-05 336.00 * 4 3 S *-9.6493D-05 339.00 * 4 3 S *-3.4975D-04 342.00 * 4 3 S *-4.6703D-04 345.00 * 4 3 S * 3.1548D-04 348.00 * 4 3 S+ + + + + + + + + * 3.9425D-04 351.00 * 4 3 S *-3.9901D-05 354.00 * 43 ET * 3.7360D-04 357.00 *43 S * 4.9731D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 18 = 5.9554D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 243.000 0.000 0.000 0.000 0.000 0.001 0.548 43.068 56.382 246.000 0.000 0.000 0.000 0.000 0.001 0.601 45.229 54.168 249.000 0.000 0.000 0.000 0.000 0.002 0.648 46.654 52.696 252.000 0.000 0.000 0.000 0.000 0.002 0.672 46.864 52.462 255.000 0.000 0.000 0.000 0.000 0.002 0.667 45.907 53.424 258.000 0.000 0.000 0.000 0.000 0.002 0.645 44.266 55.087 261.000 0.000 0.000 0.000 0.000 0.002 0.612 42.200 57.187 264.000 0.000 0.000 0.000 0.000 0.001 0.580 40.265 59.154 267.000 0.000 0.000 0.000 0.000 0.001 0.558 38.928 60.513 270.000 0.000 0.000 0.000 0.000 0.001 0.544 37.958 61.497 273.000 0.000 0.000 0.000 0.000 0.001 0.533 37.393 62.073 276.000 0.000 0.000 0.000 0.000 0.001 0.519 36.943 62.538 279.000 0.000 0.000 0.000 0.000 0.001 0.505 36.549 62.945 282.000 0.000 0.000 0.000 0.000 0.001 0.491 36.101 63.407 285.000 0.000 0.000 0.000 0.000 0.001 0.480 35.635 63.884 288.000 0.000 0.000 0.000 0.000 0.001 0.471 35.177 64.351 291.000 0.000 0.000 0.000 0.000 0.001 0.467 34.567 64.966 294.000 0.000 0.000 0.000 0.000 0.001 0.464 34.017 65.517 297.000 0.000 0.000 0.000 0.000 0.001 0.469 34.448 65.082 300.000 0.000 0.000 0.000 0.000 0.001 0.484 36.147 63.368 303.000 0.000 0.000 0.000 0.000 0.001 0.514 39.066 60.419 306.000 0.000 0.000 0.000 0.000 0.001 0.554 43.141 56.304 309.000 0.000 0.000 0.000 0.000 0.001 0.606 47.785 51.608 312.000 0.000 0.000 0.000 0.000 0.001 0.660 52.630 46.709 315.000 0.000 0.000 0.000 0.000 0.001 0.713 57.013 42.273 318.000 0.000 0.000 0.000 0.000 0.001 0.762 60.860 38.378 321.000 0.000 0.000 0.000 0.000 0.001 0.800 64.015 35.184 324.000 0.000 0.000 0.000 0.000 0.001 0.832 66.397 32.770 327.000 0.000 0.000 0.000 0.000 0.001 0.853 68.254 30.892 330.000 0.000 0.000 0.000 0.000 0.001 0.866 69.543 29.589 333.000 0.000 0.000 0.000 0.000 0.001 0.875 70.263 28.860 336.000 0.000 0.000 0.000 0.000 0.001 0.876 70.554 28.569 339.000 0.000 0.000 0.000 0.000 0.001 0.876 70.217 28.906 342.000 0.000 0.000 0.000 0.000 0.001 0.872 69.701 29.426 345.000 0.000 0.000 0.000 0.000 0.001 0.867 68.772 30.360 348.000 0.000 0.000 0.000 0.000 0.001 0.859 67.263 31.877 351.000 0.000 0.000 0.000 0.000 0.001 0.848 65.274 33.877 354.000 0.000 0.000 0.000 0.000 0.001 0.838 63.420 35.740 357.000 0.000 0.000 0.000 0.000 0.001 0.822 61.022 38.155 1 COMPARISON SPECTRA NUMBER 19 RESIDUAL 243.00 * 3 4 S * 2.5541D-04 246.00 * 3 4 S * 3.4413D-04 249.00 * 3 4 S * 1.8538D-04 252.00 * 3 4 S * 3.2643D-04 255.00 * 3 4 ET * 2.5437D-04 258.00 * 3 + 4 S + + + + + + + + * 1.5043D-04 261.00 * 3 4 S *-3.6426D-05 264.00 * 3 4 S *-3.2842D-04 267.00 * 3 4 S *-3.7461D-04 270.00 * 3 4 S *-5.4779D-04 273.00 * 3 4 S *-5.4217D-04 276.00 * 3 4 S *-1.6984D-04 279.00 * 3 4 S *-5.6745D-04 282.00 * 3 4 S *-3.1373D-04 285.00 * 3 4 S *-5.1177D-04 288.00 * 3 + + + 4 +S + + + + + *-3.0938D-04 291.00 * 3 4 S * 4.8421D-05 294.00 * 3 4 S *-1.3060D-04 297.00 * 3 4 S *-1.3564D-05 300.00 * 3 4 S * 4.0794D-05 303.00 * 3 4 S *-1.6577D-04 306.00 * 3 4 S * 6.3341D-04 309.00 * 3 4 S * 5.6999D-04 312.00 * 3 4 S * 5.3795D-04 315.00 * 3 4 S * 8.0428D-04 318.00 * 3 4+ S + + + + + + + + * 7.4206D-04 321.00 * 3 4 S * 1.1757D-03 324.00 * 34 S * 1.2460D-03 327.00 * 43 S * 1.4193D-03 330.00 * * S * 1.2348D-03 333.00 * 43 S * 1.0820D-03 336.00 * 43 S * 1.0450D-03 339.00 * 43 S * 3.7078D-04 342.00 * * S * 7.2829D-04 345.00 * * S *-1.2465D-05 348.00 * * S + + + + + + + + + * 1.0653D-04 351.00 * 34 S * 4.1900D-04 354.00 * * S *-3.6145D-04 357.00 *34 S *-4.0056D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 19 = 6.3711D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 243.000 0.000 0.000 0.000 0.000 0.000 0.152 25.928 73.920 246.000 0.000 0.000 0.000 0.000 0.000 0.169 27.668 72.162 249.000 0.000 0.000 0.000 0.000 0.000 0.184 28.851 70.965 252.000 0.000 0.000 0.000 0.000 0.000 0.191 29.032 70.776 255.000 0.000 0.000 0.000 0.000 0.000 0.188 28.241 71.570 258.000 0.000 0.000 0.000 0.000 0.000 0.180 26.905 72.915 261.000 0.000 0.000 0.000 0.000 0.000 0.168 25.267 74.565 264.000 0.000 0.000 0.000 0.000 0.000 0.157 23.776 76.067 267.000 0.000 0.000 0.000 0.000 0.000 0.150 22.770 77.080 270.000 0.000 0.000 0.000 0.000 0.000 0.145 22.052 77.803 273.000 0.000 0.000 0.000 0.000 0.000 0.142 21.637 78.221 276.000 0.000 0.000 0.000 0.000 0.000 0.138 21.309 78.554 279.000 0.000 0.000 0.000 0.000 0.000 0.133 21.022 78.844 282.000 0.000 0.000 0.000 0.000 0.000 0.129 20.699 79.172 285.000 0.000 0.000 0.000 0.000 0.000 0.126 20.366 79.508 288.000 0.000 0.000 0.000 0.000 0.000 0.123 20.040 79.836 291.000 0.000 0.000 0.000 0.000 0.000 0.122 19.611 80.267 294.000 0.000 0.000 0.000 0.000 0.000 0.121 19.229 80.651 297.000 0.000 0.000 0.000 0.000 0.000 0.122 19.529 80.349 300.000 0.000 0.000 0.000 0.000 0.000 0.128 20.731 79.142 303.000 0.000 0.000 0.000 0.000 0.000 0.138 22.862 77.000 306.000 0.000 0.000 0.000 0.000 0.000 0.153 25.987 73.859 309.000 0.000 0.000 0.000 0.000 0.000 0.173 29.782 70.045 312.000 0.000 0.000 0.000 0.000 0.000 0.196 34.031 65.772 315.000 0.000 0.000 0.000 0.000 0.000 0.219 38.162 61.619 318.000 0.000 0.000 0.000 0.000 0.000 0.242 42.034 57.724 321.000 0.000 0.000 0.000 0.000 0.000 0.261 45.400 54.339 324.000 0.000 0.000 0.000 0.000 0.000 0.277 48.064 51.659 327.000 0.000 0.000 0.000 0.000 0.000 0.288 50.216 49.495 330.000 0.000 0.000 0.000 0.000 0.000 0.296 51.752 47.952 333.000 0.000 0.000 0.000 0.000 0.000 0.301 52.626 47.073 336.000 0.000 0.000 0.000 0.000 0.000 0.302 52.980 46.718 339.000 0.000 0.000 0.000 0.000 0.000 0.301 52.571 47.128 342.000 0.000 0.000 0.000 0.000 0.000 0.298 51.945 47.756 345.000 0.000 0.000 0.000 0.000 0.000 0.294 50.835 48.871 348.000 0.000 0.000 0.000 0.000 0.000 0.288 49.070 50.642 351.000 0.000 0.000 0.000 0.000 0.000 0.279 46.812 52.909 354.000 0.000 0.000 0.000 0.000 0.000 0.272 44.777 54.952 357.000 0.000 0.000 0.000 0.000 0.000 0.261 42.232 57.506 1 COMPARISON SPECTRA NUMBER 20 RESIDUAL 243.00 * 3 4 S *-7.5243D-04 246.00 * 3 4 S *-8.3146D-04 249.00 * 3 4 S *-5.4097D-04 252.00 * 3 4 S *-7.1225D-04 255.00 * 3 4 S *-5.3909D-04 258.00 * 3 + 4 TE + + + + + + + + *-6.1648D-04 261.00 * 3 4 S *-6.9863D-04 264.00 * 3 4 S *-8.9300D-04 267.00 * 3 4 S *-7.8512D-04 270.00 * 3 4 S *-1.1370D-03 273.00 * 3 4 S *-8.0431D-04 276.00 * 3 4 S *-9.2321D-04 279.00 * 3 4 S *-7.4280D-04 282.00 * 3 4 S *-5.0693D-04 285.00 * 3 4 S *-2.1722D-04 288.00 * 3 + + + 4 + S + + + + + * 7.0720D-05 291.00 * 3 4 S *-6.4851D-04 294.00 * 3 4 S * 2.7123D-04 297.00 * 3 4 S * 2.3723D-04 300.00 * 3 4 S * 1.0213D-04 303.00 * 3 4 S * 4.8278D-04 306.00 * 3 4 S *-6.6139D-04 309.00 * 3 4 S *-7.5146D-04 312.00 * 3 4 S *-5.9885D-04 315.00 * 3 4 S *-9.0953D-04 318.00 * 3 +4 S + + + + + + + + *-9.5904D-04 321.00 * 3 4 S *-1.2291D-03 324.00 * 3 4 S *-1.3769D-03 327.00 * 3 4 S *-9.6945D-04 330.00 * 3 4 S *-1.1984D-03 333.00 * 3 4 S *-5.7982D-04 336.00 * 3 4 S *-6.8537D-04 339.00 * 3 4 S * 1.9359D-05 342.00 * 3 4 S *-1.5344D-04 345.00 * 3 4 S * 4.7795D-05 348.00 * 3 4 S + + + + + + + + + *-1.0938D-04 351.00 *3 4 S *-1.9224D-04 354.00 *3 4S * 5.2144D-05 357.00 *34S *-3.4746D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 20 = 7.3391D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 243.000 0.000 0.000 0.000 0.000 0.000 0.052 16.152 83.796 246.000 0.000 0.000 0.000 0.000 0.000 0.058 17.393 82.548 249.000 0.000 0.000 0.000 0.000 0.000 0.064 18.250 81.686 252.000 0.000 0.000 0.000 0.000 0.000 0.066 18.383 81.550 255.000 0.000 0.000 0.000 0.000 0.000 0.065 17.809 82.126 258.000 0.000 0.000 0.000 0.000 0.000 0.062 16.849 83.089 261.000 0.000 0.000 0.000 0.000 0.000 0.057 15.689 84.253 264.000 0.000 0.000 0.000 0.000 0.000 0.053 14.651 85.296 267.000 0.000 0.000 0.000 0.000 0.000 0.050 13.959 85.990 270.000 0.000 0.000 0.000 0.000 0.000 0.049 13.470 86.481 273.000 0.000 0.000 0.000 0.000 0.000 0.047 13.189 86.763 276.000 0.000 0.000 0.000 0.000 0.000 0.046 12.967 86.987 279.000 0.000 0.000 0.000 0.000 0.000 0.045 12.774 87.181 282.000 0.000 0.000 0.000 0.000 0.000 0.043 12.557 87.400 285.000 0.000 0.000 0.000 0.000 0.000 0.042 12.334 87.624 288.000 0.000 0.000 0.000 0.000 0.000 0.041 12.117 87.842 291.000 0.000 0.000 0.000 0.000 0.000 0.040 11.833 88.127 294.000 0.000 0.000 0.000 0.000 0.000 0.040 11.580 88.380 297.000 0.000 0.000 0.000 0.000 0.000 0.040 11.778 88.181 300.000 0.000 0.000 0.000 0.000 0.000 0.043 12.578 87.379 303.000 0.000 0.000 0.000 0.000 0.000 0.047 14.021 85.932 306.000 0.000 0.000 0.000 0.000 0.000 0.053 16.194 83.753 309.000 0.000 0.000 0.000 0.000 0.000 0.061 18.928 81.011 312.000 0.000 0.000 0.000 0.000 0.000 0.070 22.123 77.807 315.000 0.000 0.000 0.000 0.000 0.000 0.080 25.372 74.548 318.000 0.000 0.000 0.000 0.000 0.000 0.090 28.555 71.355 321.000 0.000 0.000 0.000 0.000 0.000 0.099 31.435 68.466 324.000 0.000 0.000 0.000 0.000 0.000 0.107 33.795 66.098 327.000 0.000 0.000 0.000 0.000 0.000 0.113 35.756 64.131 330.000 0.000 0.000 0.000 0.000 0.000 0.117 37.185 62.698 333.000 0.000 0.000 0.000 0.000 0.000 0.119 38.011 61.870 336.000 0.000 0.000 0.000 0.000 0.000 0.120 38.347 61.533 339.000 0.000 0.000 0.000 0.000 0.000 0.120 37.958 61.922 342.000 0.000 0.000 0.000 0.000 0.000 0.118 37.368 62.514 345.000 0.000 0.000 0.000 0.000 0.000 0.116 36.330 63.555 348.000 0.000 0.000 0.000 0.000 0.000 0.112 34.707 65.181 351.000 0.000 0.000 0.000 0.000 0.000 0.107 32.680 67.213 354.000 0.000 0.000 0.000 0.000 0.000 0.103 30.897 69.000 357.000 0.000 0.000 0.000 0.000 0.000 0.098 28.726 71.177