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 SNAZOXU Zn-solí Jindøich Èapek METAL1 METAL2 LIGAND1 LIGAND2 PROTON HYDROXO ******** ******** ********* ********* ******** ********* ZN ABSENT SNZX ABSENT ABSENT ABSENT SPECIES FORMULA LOG BETA F OR V MOL.ABS. 1 ZN(1)SNZX(1).................. 5.1100 VARY VARY 2 ZN(1)SNZX(2).................. 8.8500 VARY VARY NUMBER OF METALS = 1 NUMBER OF LIGANDS = 1 NUMBER OF COMPLEXES = 2 NUMBER OF CONSTANT TO BE VARIED = 2 NUMBER OF SETS OF MOLAR ABSORPTIVITIES TO BE FOUND = 3 THE FOLLOWING#MOL. ABS. OF THE COMPONENT(S) WILL BE VARIED. I.E... SNZX THE MOL. ABS. OF ALL OTHER COMPONENTS WILL BE FIXED THE FOLLOWING SPECIES AND/OR COMPLEXES HAVE FIXED (ZERO OR READ IN) MOL.ABS. ZN 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 380.0 TO 650.0 AT 10.0 INTERVALS ABSORBANCE MATRIX FOR 20 SOLUTIONS AND 28 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 1 0.4137 0.4507 0.4953 0.5348 0.5713 0.6128 0.6446 0.6842 0.7500 0.8348 0.9213 0.9989 1.0623 1.0948 1.0667 0.9779 0.8789 0.7798 0.6432 0.4569 0.2653 0.1312 0.0602 0.0282 0.0143 0.0082 0.0050 0.0034 2 0.4191 0.4552 0.5007 0.5434 0.5843 0.6294 0.6646 0.7057 0.7704 0.8508 0.9314 1.0013 1.0566 1.0819 1.0474 0.9550 0.8547 0.7547 0.6211 0.4409 0.2558 0.1262 0.0578 0.0269 0.0134 0.0074 0.0044 0.0028 3 0.4261 0.4609 0.5074 0.5533 0.5991 0.6487 0.6874 0.7302 0.7929 0.8676 0.9419 1.0036 1.0498 1.0663 1.0247 0.9291 0.8278 0.7268 0.5957 0.4220 0.2450 0.1213 0.0559 0.0261 0.0130 0.0071 0.0041 0.0026 4 0.4371 0.4703 0.5182 0.5682 0.6205 0.6757 0.7189 0.7641 0.8237 0.8906 0.9564 1.0072 1.0413 1.0459 0.9956 0.8959 0.7925 0.6906 0.5632 0.3984 0.2322 0.1164 0.0550 0.0266 0.0140 0.0083 0.0054 0.0038 5 0.4449 0.4771 0.5258 0.5799 0.6382 0.6989 0.7467 0.7935 0.8499 0.9097 0.9667 1.0070 1.0292 1.0223 0.9639 0.8608 0.7548 0.6524 0.5287 0.3728 0.2173 0.1091 0.0513 0.0245 0.0125 0.0069 0.0040 0.0025 6 0.4546 0.4854 0.5351 0.5935 0.6578 0.7239 0.7762 0.8244 0.8774 0.9302 0.9780 1.0075 1.0177 0.9991 0.9321 0.8259 0.7170 0.6146 0.4949 0.3482 0.2036 0.1031 0.0493 0.0239 0.0123 0.0069 0.0040 0.0025 7 0.4648 0.4939 0.5450 0.6078 0.6778 0.7497 0.8059 0.8556 0.9045 0.9512 0.9888 1.0075 1.0055 0.9754 0.8998 0.7896 0.6783 0.5757 0.4603 0.3233 0.1897 0.0971 0.0472 0.0233 0.0122 0.0069 0.0042 0.0028 8 0.4735 0.5014 0.5532 0.6197 0.6949 0.7714 0.8311 0.8814 0.9278 0.9683 0.9972 1.0067 0.9945 0.9543 0.8717 0.7576 0.6445 0.5421 0.4305 0.3017 0.1777 0.0918 0.0452 0.0226 0.0120 0.0068 0.0041 0.0028 9 0.4832 0.5095 0.5621 0.6320 0.7120 0.7930 0.8557 0.9063 0.9513 0.9850 1.0056 1.0062 0.9842 0.9339 0.8449 0.7267 0.6121 0.5095 0.4018 0.2809 0.1661 0.0867 0.0434 0.0220 0.0118 0.0068 0.0041 0.0027 10 0.4932 0.5183 0.5720 0.6461 0.7320 0.8181 0.8841 0.9362 0.9783 1.0036 1.0146 1.0045 0.9708 0.9083 0.8119 0.6888 0.5721 0.4698 0.3670 0.2557 0.1520 0.0804 0.0410 0.0212 0.0114 0.0066 0.0040 0.0027 11 0.5040 0.5273 0.5821 0.6601 0.7517 0.8424 0.9113 0.9659 1.0037 1.0215 1.0231 1.0026 0.9574 0.8840 0.7789 0.6514 0.5329 0.4307 0.3328 0.2310 0.1380 0.0739 0.0383 0.0200 0.0108 0.0062 0.0036 0.0024 12 0.5144 0.5363 0.5918 0.6733 0.7698 0.8645 0.9365 0.9926 1.0267 1.0379 1.0310 1.0012 0.9458 0.8630 0.7501 0.6190 0.4987 0.3973 0.3036 0.2104 0.1268 0.0696 0.0373 0.0204 0.0118 0.0075 0.0051 0.0040 13 0.5258 0.5458 0.6022 0.6878 0.7900 0.8892 0.9661 1.0224 1.0530 1.0557 1.0385 0.9977 0.9295 0.8356 0.7129 0.5771 0.4547 0.3540 0.2653 0.1823 0.1100 0.0609 0.0327 0.0176 0.0096 0.0054 0.0032 0.0021 14 0.5382 0.5563 0.6133 0.7025 0.8099 0.9131 0.9941 1.0510 1.0778 1.0729 1.0465 0.9956 0.9166 0.8121 0.6807 0.5408 0.4165 0.3163 0.2325 0.1585 0.0963 0.0544 0.0300 0.0166 0.0094 0.0056 0.0035 0.0024 15 0.5504 0.5666 0.6240 0.7163 0.8283 0.9356 1.0200 1.0776 1.1001 1.0880 1.0530 0.9926 0.9031 0.7881 0.6485 0.5043 0.3785 0.2788 0.1997 0.1343 0.0817 0.0469 0.0261 0.0144 0.0081 0.0046 0.0028 0.0018 16 0.5647 0.5784 0.6360 0.7310 0.8469 0.9580 1.0452 1.1028 1.1212 1.1028 1.0602 0.9911 0.8922 0.7675 0.6203 0.4722 0.3448 0.2457 0.1709 0.1130 0.0695 0.0410 0.0237 0.0138 0.0085 0.0055 0.0039 0.0031 17 0.5762 0.5875 0.6445 0.7414 0.8603 0.9746 1.0639 1.1211 1.1362 1.1126 1.0641 0.9879 0.8815 0.7488 0.5956 0.4439 0.3154 0.2167 0.1452 0.0934 0.0569 0.0335 0.0193 0.0110 0.0065 0.0038 0.0025 0.0017 18 0.5846 0.5941 0.6507 0.7484 0.8690 0.9853 1.0758 1.1326 1.1459 1.1190 1.0668 0.9864 0.8753 0.7376 0.5805 0.4269 0.2974 0.1992 0.1296 0.0816 0.0494 0.0292 0.0169 0.0098 0.0058 0.0035 0.0023 0.0018 19 0.5905 0.5987 0.6548 0.7528 0.8741 0.9912 1.0824 1.1387 1.1508 1.1222 1.0675 0.9844 0.8706 0.7299 0.5708 0.4160 0.2862 0.1882 0.1198 0.0743 0.0448 0.0266 0.0156 0.0093 0.0058 0.0038 0.0027 0.0021 20 0.5920 0.5997 0.6552 0.7533 0.8748 0.9923 1.0835 1.1399 1.1516 1.1222 1.0668 0.9830 0.8683 0.7267 0.5668 0.4118 0.2819 0.1842 0.1162 0.0717 0.0432 0.0257 0.0152 0.0091 0.0057 0.0039 0.0029 0.0024 TRACE= 12.064575 FOR SECOND MOMENT OF ABSORBANCE MATRIX (SQUARE MATRIX) OF N= 28 COLUMNS AND 20 ROWS I(RANK) EIGENVALUE SUM OF EIGENV. TRACE MINUS SUM OF E. DEGREE OF FR. RESID.STAND.DEV. 1 11.735180 11.735181 0.329395 27 0.110453 2 0.329234 12.064415 0.000160 26 0.002484 3 0.000152 12.064568 0.000008 25 0.000575 4 0.000006 12.064573 0.000002 24 0.000299 5 0.000001 12.064574 0.000001 23 0.000202 6 0.000000 12.064574 0.000001 22 0.000152 7 0.000000 12.064574 0.000000 21 0.000113 8 0.000000 12.064574 0.000000 20 0.000101 9 0.000000 12.064574 0.000000 19 0.000094 10 0.000000 12.064574 0.000000 18 0.000087 11 0.000000 12.064574 0.000000 17 0.000084 12 0.000000 12.064574 0.000000 16 0.000081 13 0.000000 12.064574 0.000000 15 0.000078 14 0.000000 12.064574 0.000000 14 0.000074 15 0.000000 12.064574 0.000000 13 0.000072 16 0.000000 12.064574 0.000000 12 0.000070 17 0.000000 12.064574 0.000000 11 0.000068 18 0.000000 12.064574 0.000000 10 0.000066 19 0.000000 12.064574 0.000000 9 0.000064 20 0.000000 12.064574 0.000000 8 0.000062 21 0.000000 12.064574 0.000000 7 0.000059 22 0.000000 12.064574 0.000000 6 0.000057 23 0.000000 12.064574 0.000000 5 0.000056 24 0.000000 12.064574 0.000000 4 0.000054 25 0.000000 12.064574 0.000000 3 0.000052 26 0.000000 12.064574 0.000000 2 0.000049 27 0.000000 12.064574 0.000000 1 0.000044 SEARCH OF FATAL ABSORBANCE VALUES AND FOLLOWING CORRECTIONS SOL. WAVELENGTH AND CORRECTION 1 22 -0.002 TRACE= 12.064549 FOR SECOND MOMENT OF ABSORBANCE MATRIX (SQUARE MATRIX) OF N= 28 COLUMNS AND 20 ROWS I(RANK) EIGENVALUE SUM OF EIGENV. TRACE MINUS SUM OF E. DEGREE OF FR. RESID.STAND.DEV. 1 11.735166 11.735166 0.329383 27 0.110451 2 0.329223 12.064388 0.000161 26 0.002486 3 0.000153 12.064541 0.000008 25 0.000565 4 0.000006 12.064547 0.000002 24 0.000301 5 0.000001 12.064548 0.000001 23 0.000206 6 0.000000 12.064548 0.000001 22 0.000157 7 0.000000 12.064548 0.000000 21 0.000116 8 0.000000 12.064548 0.000000 20 0.000103 9 0.000000 12.064548 0.000000 19 0.000098 10 0.000000 12.064548 0.000000 18 0.000095 11 0.000000 12.064548 0.000000 17 0.000091 12 0.000000 12.064548 0.000000 16 0.000086 13 0.000000 12.064548 0.000000 15 0.000082 14 0.000000 12.064548 0.000000 14 0.000078 15 0.000000 12.064548 0.000000 13 0.000074 16 0.000000 12.064548 0.000000 12 0.000071 17 0.000000 12.064548 0.000000 11 0.000068 18 0.000000 12.064548 0.000000 10 0.000066 19 0.000000 12.064548 0.000000 9 0.000063 20 0.000000 12.064548 0.000000 8 0.000061 21 0.000000 12.064548 0.000000 7 0.000059 22 0.000000 12.064548 0.000000 6 0.000057 23 0.000000 12.064548 0.000000 5 0.000054 24 0.000000 12.064548 0.000000 4 0.000051 25 0.000000 12.064548 0.000000 3 0.000049 26 0.000000 12.064548 0.000000 2 0.000046 27 0.000000 12.064548 0.000000 1 0.000045 KNOWN AND FIXED MOLAR ABSORPTIVITIES HEADING 1#REFERS TO THE SPECIES ZN HEADING 2#REFERS TO THE SPECIES MTL2 IS ABSENT HEADING 4#REFERS TO THE SPECIES LIG2 IS ABSENT 1 2 4 380.00 0.0000D-01 0.0000D-01 0.0000D-01 390.00 0.0000D-01 0.0000D-01 0.0000D-01 400.00 0.0000D-01 0.0000D-01 0.0000D-01 410.00 0.0000D-01 0.0000D-01 0.0000D-01 420.00 0.0000D-01 0.0000D-01 0.0000D-01 430.00 0.0000D-01 0.0000D-01 0.0000D-01 440.00 0.0000D-01 0.0000D-01 0.0000D-01 450.00 0.0000D-01 0.0000D-01 0.0000D-01 460.00 0.0000D-01 0.0000D-01 0.0000D-01 470.00 0.0000D-01 0.0000D-01 0.0000D-01 480.00 0.0000D-01 0.0000D-01 0.0000D-01 490.00 0.0000D-01 0.0000D-01 0.0000D-01 500.00 0.0000D-01 0.0000D-01 0.0000D-01 510.00 0.0000D-01 0.0000D-01 0.0000D-01 520.00 0.0000D-01 0.0000D-01 0.0000D-01 530.00 0.0000D-01 0.0000D-01 0.0000D-01 540.00 0.0000D-01 0.0000D-01 0.0000D-01 550.00 0.0000D-01 0.0000D-01 0.0000D-01 560.00 0.0000D-01 0.0000D-01 0.0000D-01 570.00 0.0000D-01 0.0000D-01 0.0000D-01 580.00 0.0000D-01 0.0000D-01 0.0000D-01 590.00 0.0000D-01 0.0000D-01 0.0000D-01 600.00 0.0000D-01 0.0000D-01 0.0000D-01 610.00 0.0000D-01 0.0000D-01 0.0000D-01 620.00 0.0000D-01 0.0000D-01 0.0000D-01 630.00 0.0000D-01 0.0000D-01 0.0000D-01 640.00 0.0000D-01 0.0000D-01 0.0000D-01 650.00 0.0000D-01 0.0000D-01 0.0000D-01 1Titrace SNAZOXU Zn-solí Jindøich Èapek 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 1.0110D-05 0.0000D-01 4.2900D-04 0.0000D-01 4.777 0.198 42.43 0.00 0.00 0.00 0.04********** 2 2.0210D-05 0.0000D-01 4.2900D-04 0.0000D-01 4.776 0.198 21.23 0.00 0.00 0.00 0.04********** 3 3.0320D-05 0.0000D-01 4.2900D-04 0.0000D-01 4.775 0.198 14.15 0.00 0.00 0.00 0.04********** 4 4.6490D-05 0.0000D-01 4.2900D-04 0.0000D-01 4.774 0.198 9.23 0.00 0.00 0.00 0.04********** 5 6.2660D-05 0.0000D-01 4.2900D-04 0.0000D-01 4.772 0.198 6.85 0.00 0.00 0.00 0.04********** 6 7.8830D-05 0.0000D-01 4.2900D-04 0.0000D-01 4.770 0.198 5.44 0.00 0.00 0.00 0.04********** 7 9.5000D-05 0.0000D-01 4.2900D-04 0.0000D-01 4.769 0.198 4.52 0.00 0.00 0.00 0.04********** 8 1.1120D-04 0.0000D-01 4.2900D-04 0.0000D-01 4.767 0.198 3.86 0.00 0.00 0.00 0.04********** 9 1.2730D-04 0.0000D-01 4.2900D-04 0.0000D-01 4.766 0.198 3.37 0.00 0.00 0.00 0.04********** 10 1.4760D-04 0.0000D-01 4.2900D-04 0.0000D-01 4.764 0.198 2.91 0.00 0.00 0.00 0.04********** 11 1.6780D-04 0.0000D-01 4.2900D-04 0.0000D-01 4.762 0.198 2.56 0.00 0.00 0.00 0.04********** 12 1.8800D-04 0.0000D-01 4.2900D-04 0.0000D-01 4.760 0.198 2.28 0.00 0.00 0.00 0.04********** 13 2.1830D-04 0.0000D-01 4.2900D-04 0.0000D-01 4.757 0.198 1.97 0.00 0.00 0.00 0.04********** 14 2.4860D-04 0.0000D-01 4.2900D-04 0.0000D-01 4.754 0.198 1.73 0.00 0.00 0.00 0.04********** 15 2.8900D-04 0.0000D-01 4.2900D-04 0.0000D-01 4.750 0.198 1.48 0.00 0.00 0.00 0.04********** 16 3.3960D-04 0.0000D-01 4.2900D-04 0.0000D-01 4.745 0.198 1.26 0.00 0.00 0.00 0.04********** 17 4.1030D-04 0.0000D-01 4.2900D-04 0.0000D-01 4.738 0.198 1.05 0.00 0.00 0.00 0.04********** 18 5.1140D-04 0.0000D-01 4.2900D-04 0.0000D-01 4.729 0.198 0.84 0.00 0.00 0.00 0.04********** 19 7.1350D-04 0.0000D-01 4.2900D-04 0.0000D-01 4.711 0.198 0.60 0.00 0.00 0.00 0.05********** 20 9.1560D-04 0.0000D-01 4.2900D-04 0.0000D-01 4.693 0.198 0.47 0.00 0.00 0.00 0.05********** INTERMEDIATE CALCULATIONS COEFFICIENT MATRIX CC = 0.240494D-01 -0.116666D-01 CC = -0.116666D-01 0.683727D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.124574D-03 DE = 0.281214D-04 CK= -0.719222D-04 DE = -0.194684D-04 BC(INVERT) = 0.241398D+03 0.411901D+03 BC(INVERT) = 0.411901D+03 0.849091D+03 CORRELATION MATRIX 0.100000D+01 0.909807D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA WITH THE INPUT#CONSTANTS IS 1.5784D-03 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.5779D-03 1 5.1104 0.0245 SHIFT= 0.0004 2 8.8402 0.0460 SHIFT= -0.0098 1 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.238077D-01 -0.115020D-01 CC = -0.115020D-01 0.671309D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.747804D-06 DE = 0.277716D-04 CK= -0.231929D-06 DE = -0.191843D-04 BC(INVERT) = 0.243876D+03 0.417851D+03 BC(INVERT) = 0.417851D+03 0.864897D+03 CORRELATION MATRIX 0.100000D+01 0.909818D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.5779D-03 1 5.1105 0.0246 SHIFT= 0.0001 2 8.8404 0.0464 SHIFT= 0.0001 2 CYCLE(S) CALCULATED *** CONVERGENCE ACHIEVED IN 2 CYCLES *** ***************************************************************************************************************************** ABSORBANCE MATRIX FOR 20 SOLUTIONS AND 28 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 1 0.4137 0.4507 0.4953 0.5348 0.5713 0.6128 0.6446 0.6842 0.7500 0.8348 0.9213 0.9989 1.0623 1.0948 1.0667 0.9779 0.8789 0.7798 0.6432 0.4569 0.2653 0.1292 0.0602 0.0282 0.0143 0.0082 0.0050 0.0034 2 0.4191 0.4552 0.5007 0.5434 0.5843 0.6294 0.6646 0.7057 0.7704 0.8508 0.9314 1.0013 1.0566 1.0819 1.0474 0.9550 0.8547 0.7547 0.6211 0.4409 0.2558 0.1262 0.0578 0.0269 0.0134 0.0074 0.0044 0.0028 3 0.4261 0.4609 0.5074 0.5533 0.5991 0.6487 0.6874 0.7302 0.7929 0.8676 0.9419 1.0036 1.0498 1.0663 1.0247 0.9291 0.8278 0.7268 0.5957 0.4220 0.2450 0.1213 0.0559 0.0261 0.0130 0.0071 0.0041 0.0026 4 0.4371 0.4703 0.5182 0.5682 0.6205 0.6757 0.7189 0.7641 0.8237 0.8906 0.9564 1.0072 1.0413 1.0459 0.9956 0.8959 0.7925 0.6906 0.5632 0.3984 0.2322 0.1164 0.0550 0.0266 0.0140 0.0083 0.0054 0.0038 5 0.4449 0.4771 0.5258 0.5799 0.6382 0.6989 0.7467 0.7935 0.8499 0.9097 0.9667 1.0070 1.0292 1.0223 0.9639 0.8608 0.7548 0.6524 0.5287 0.3728 0.2173 0.1091 0.0513 0.0245 0.0125 0.0069 0.0040 0.0025 6 0.4546 0.4854 0.5351 0.5935 0.6578 0.7239 0.7762 0.8244 0.8774 0.9302 0.9780 1.0075 1.0177 0.9991 0.9321 0.8259 0.7170 0.6146 0.4949 0.3482 0.2036 0.1031 0.0493 0.0239 0.0123 0.0069 0.0040 0.0025 7 0.4648 0.4939 0.5450 0.6078 0.6778 0.7497 0.8059 0.8556 0.9045 0.9512 0.9888 1.0075 1.0055 0.9754 0.8998 0.7896 0.6783 0.5757 0.4603 0.3233 0.1897 0.0971 0.0472 0.0233 0.0122 0.0069 0.0042 0.0028 8 0.4735 0.5014 0.5532 0.6197 0.6949 0.7714 0.8311 0.8814 0.9278 0.9683 0.9972 1.0067 0.9945 0.9543 0.8717 0.7576 0.6445 0.5421 0.4305 0.3017 0.1777 0.0918 0.0452 0.0226 0.0120 0.0068 0.0041 0.0028 9 0.4832 0.5095 0.5621 0.6320 0.7120 0.7930 0.8557 0.9063 0.9513 0.9850 1.0056 1.0062 0.9842 0.9339 0.8449 0.7267 0.6121 0.5095 0.4018 0.2809 0.1661 0.0867 0.0434 0.0220 0.0118 0.0068 0.0041 0.0027 10 0.4932 0.5183 0.5720 0.6461 0.7320 0.8181 0.8841 0.9362 0.9783 1.0036 1.0146 1.0045 0.9708 0.9083 0.8119 0.6888 0.5721 0.4698 0.3670 0.2557 0.1520 0.0804 0.0410 0.0212 0.0114 0.0066 0.0040 0.0027 11 0.5040 0.5273 0.5821 0.6601 0.7517 0.8424 0.9113 0.9659 1.0037 1.0215 1.0231 1.0026 0.9574 0.8840 0.7789 0.6514 0.5329 0.4307 0.3328 0.2310 0.1380 0.0739 0.0383 0.0200 0.0108 0.0062 0.0036 0.0024 12 0.5144 0.5363 0.5918 0.6733 0.7698 0.8645 0.9365 0.9926 1.0267 1.0379 1.0310 1.0012 0.9458 0.8630 0.7501 0.6190 0.4987 0.3973 0.3036 0.2104 0.1268 0.0696 0.0373 0.0204 0.0118 0.0075 0.0051 0.0040 13 0.5258 0.5458 0.6022 0.6878 0.7900 0.8892 0.9661 1.0224 1.0530 1.0557 1.0385 0.9977 0.9295 0.8356 0.7129 0.5771 0.4547 0.3540 0.2653 0.1823 0.1100 0.0609 0.0327 0.0176 0.0096 0.0054 0.0032 0.0021 14 0.5382 0.5563 0.6133 0.7025 0.8099 0.9131 0.9941 1.0510 1.0778 1.0729 1.0465 0.9956 0.9166 0.8121 0.6807 0.5408 0.4165 0.3163 0.2325 0.1585 0.0963 0.0544 0.0300 0.0166 0.0094 0.0056 0.0035 0.0024 15 0.5504 0.5666 0.6240 0.7163 0.8283 0.9356 1.0200 1.0776 1.1001 1.0880 1.0530 0.9926 0.9031 0.7881 0.6485 0.5043 0.3785 0.2788 0.1997 0.1343 0.0817 0.0469 0.0261 0.0144 0.0081 0.0046 0.0028 0.0018 16 0.5647 0.5784 0.6360 0.7310 0.8469 0.9580 1.0452 1.1028 1.1212 1.1028 1.0602 0.9911 0.8922 0.7675 0.6203 0.4722 0.3448 0.2457 0.1709 0.1130 0.0695 0.0410 0.0237 0.0138 0.0085 0.0055 0.0039 0.0031 17 0.5762 0.5875 0.6445 0.7414 0.8603 0.9746 1.0639 1.1211 1.1362 1.1126 1.0641 0.9879 0.8815 0.7488 0.5956 0.4439 0.3154 0.2167 0.1452 0.0934 0.0569 0.0335 0.0193 0.0110 0.0065 0.0038 0.0025 0.0017 18 0.5846 0.5941 0.6507 0.7484 0.8690 0.9853 1.0758 1.1326 1.1459 1.1190 1.0668 0.9864 0.8753 0.7376 0.5805 0.4269 0.2974 0.1992 0.1296 0.0816 0.0494 0.0292 0.0169 0.0098 0.0058 0.0035 0.0023 0.0018 19 0.5905 0.5987 0.6548 0.7528 0.8741 0.9912 1.0824 1.1387 1.1508 1.1222 1.0675 0.9844 0.8706 0.7299 0.5708 0.4160 0.2862 0.1882 0.1198 0.0743 0.0448 0.0266 0.0156 0.0093 0.0058 0.0038 0.0027 0.0021 20 0.5920 0.5997 0.6552 0.7533 0.8748 0.9923 1.0835 1.1399 1.1516 1.1222 1.0668 0.9830 0.8683 0.7267 0.5668 0.4118 0.2819 0.1842 0.1162 0.0717 0.0432 0.0257 0.0152 0.0091 0.0057 0.0039 0.0029 0.0024 ***************************************************************************************************************************** RESIDUAL MATRIX FOR 20 SOLUTIONS AND 28 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 1 -0.0009 -0.0011 -0.0009 -0.0005 0.0005 0.0017 0.0032 0.0042 0.0052 0.0056 0.0068 0.0057 0.0049 0.0043 0.0029 0.0026 0.0027 0.0008 -0.0001 -0.0007 -0.0010 0.0004 -0.0007 -0.0006 -0.0004 -0.0004 -0.0003 -0.0003 2 0.0002 0.0000 0.0001 0.0001 0.0008 0.0019 0.0028 0.0034 0.0034 0.0032 0.0039 0.0034 0.0026 0.0015 0.0008 0.0013 0.0012 0.0002 -0.0009 -0.0013 -0.0007 -0.0006 0.0002 0.0002 0.0003 0.0003 0.0002 0.0002 3 -0.0003 -0.0002 -0.0003 -0.0006 -0.0008 -0.0007 -0.0007 -0.0007 -0.0008 -0.0002 0.0006 0.0011 0.0015 0.0015 0.0023 0.0033 0.0028 0.0026 0.0019 0.0013 0.0010 0.0004 0.0006 0.0005 0.0005 0.0005 0.0005 0.0004 4 -0.0012 -0.0009 -0.0012 -0.0012 -0.0016 -0.0016 -0.0018 -0.0026 -0.0029 -0.0022 -0.0028 -0.0025 -0.0025 -0.0025 -0.0017 -0.0010 -0.0017 -0.0011 -0.0010 -0.0008 -0.0006 -0.0010 -0.0008 -0.0008 -0.0008 -0.0008 -0.0009 -0.0008 5 0.0009 0.0008 0.0008 0.0011 0.0007 0.0006 -0.0001 -0.0009 -0.0012 -0.0009 -0.0024 -0.0024 -0.0025 -0.0027 -0.0023 -0.0024 -0.0027 -0.0018 -0.0010 -0.0002 0.0003 0.0002 0.0006 0.0006 0.0004 0.0004 0.0004 0.0004 6 0.0010 0.0008 0.0010 0.0010 0.0006 0.0002 -0.0010 -0.0017 -0.0018 -0.0018 -0.0033 -0.0031 -0.0028 -0.0026 -0.0019 -0.0030 -0.0025 -0.0017 -0.0006 0.0002 0.0004 0.0003 0.0004 0.0004 0.0003 0.0003 0.0003 0.0004 7 0.0002 0.0004 0.0002 -0.0001 -0.0007 -0.0019 -0.0032 -0.0039 -0.0030 -0.0039 -0.0042 -0.0033 -0.0020 -0.0012 0.0001 -0.0009 -0.0001 0.0008 0.0017 0.0016 0.0012 0.0005 0.0003 0.0002 0.0001 0.0001 0.0001 0.0000 8 0.0008 0.0008 0.0009 0.0006 0.0003 -0.0008 -0.0019 -0.0019 -0.0015 -0.0029 -0.0031 -0.0027 -0.0021 -0.0017 -0.0010 -0.0020 -0.0013 -0.0007 0.0004 0.0007 0.0005 0.0002 0.0002 0.0001 0.0000 0.0001 0.0001 0.0000 9 -0.0001 0.0002 0.0004 0.0004 0.0003 -0.0008 -0.0015 -0.0006 -0.0015 -0.0026 -0.0027 -0.0026 -0.0024 -0.0017 -0.0020 -0.0025 -0.0022 -0.0014 -0.0004 0.0001 0.0000 0.0000 -0.0001 -0.0001 -0.0001 -0.0001 0.0000 0.0001 10 0.0007 0.0005 0.0007 0.0006 0.0006 -0.0003 -0.0002 0.0006 -0.0008 -0.0011 -0.0013 -0.0014 -0.0016 -0.0005 -0.0021 -0.0020 -0.0018 -0.0012 -0.0007 -0.0002 -0.0002 -0.0002 -0.0002 -0.0002 -0.0001 0.0000 0.0000 0.0000 11 0.0000 0.0001 0.0000 -0.0001 -0.0003 -0.0010 -0.0001 -0.0006 -0.0009 -0.0008 -0.0005 -0.0002 0.0000 0.0012 0.0004 0.0009 0.0009 0.0013 0.0012 0.0010 0.0004 0.0003 0.0000 0.0001 0.0002 0.0002 0.0003 0.0003 12 -0.0009 -0.0009 -0.0009 -0.0010 -0.0013 -0.0017 -0.0005 -0.0014 -0.0011 -0.0008 -0.0001 0.0004 0.0007 0.0015 0.0011 0.0015 0.0015 0.0013 0.0008 0.0001 -0.0006 -0.0010 -0.0012 -0.0013 -0.0012 -0.0013 -0.0013 -0.0014 13 0.0007 0.0006 0.0006 0.0007 0.0011 0.0018 0.0024 0.0025 0.0023 0.0026 0.0029 0.0025 0.0023 0.0013 0.0011 0.0013 0.0011 0.0003 0.0001 -0.0003 -0.0001 0.0001 0.0002 0.0002 0.0004 0.0005 0.0005 0.0004 14 -0.0002 -0.0003 -0.0003 -0.0003 0.0000 0.0012 0.0012 0.0016 0.0016 0.0024 0.0031 0.0029 0.0027 0.0016 0.0020 0.0022 0.0020 0.0011 0.0003 -0.0003 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 15 0.0005 0.0001 0.0001 0.0005 0.0011 0.0026 0.0028 0.0030 0.0035 0.0040 0.0042 0.0034 0.0026 0.0011 0.0012 0.0013 0.0008 -0.0001 -0.0009 -0.0010 -0.0002 0.0003 0.0005 0.0006 0.0006 0.0006 0.0005 0.0006 16 -0.0013 -0.0014 -0.0015 -0.0013 -0.0007 0.0006 0.0007 0.0011 0.0020 0.0023 0.0024 0.0018 0.0011 0.0000 0.0003 0.0004 0.0001 -0.0008 -0.0016 -0.0015 -0.0011 -0.0006 -0.0004 -0.0004 -0.0006 -0.0007 -0.0008 -0.0008 17 -0.0011 -0.0010 -0.0009 -0.0008 -0.0005 -0.0001 0.0000 0.0004 0.0012 0.0015 0.0013 0.0012 0.0009 0.0006 0.0009 0.0013 0.0010 0.0007 0.0002 0.0003 0.0005 0.0007 0.0007 0.0007 0.0005 0.0006 0.0004 0.0005 18 -0.0005 -0.0004 -0.0005 -0.0005 -0.0006 -0.0009 -0.0010 -0.0009 -0.0007 -0.0006 -0.0008 -0.0008 -0.0007 -0.0004 -0.0001 0.0000 0.0002 0.0002 0.0003 0.0005 0.0005 0.0005 0.0005 0.0004 0.0004 0.0005 0.0005 0.0003 19 0.0003 0.0004 0.0002 0.0001 -0.0002 -0.0008 -0.0010 -0.0012 -0.0016 -0.0021 -0.0021 -0.0018 -0.0015 -0.0009 -0.0011 -0.0013 -0.0011 -0.0005 0.0001 0.0002 0.0000 -0.0002 -0.0002 -0.0002 -0.0002 -0.0002 -0.0001 0.0000 20 0.0013 0.0013 0.0015 0.0013 0.0009 0.0000 -0.0001 -0.0007 -0.0014 -0.0018 -0.0019 -0.0015 -0.0011 -0.0004 -0.0007 -0.0012 -0.0009 -0.0003 0.0005 0.0003 -0.0001 -0.0004 -0.0005 -0.0005 -0.0003 -0.0004 -0.0003 -0.0004 ***************************************************************************************************************************** STATISTICAL ANALYSIS OF RESIDUALS - - - EACH SPECTRUM HAS 26 DEGREES OF FREEDOM SOLN. ARITH. MEAN MEAN DEVIAT. STAND. DEV. VARIANCE SKEWNESS CURTOSIS ERROR SQ.SUM RFACTOR 1 1.55109D-03 2.12196D-03 3.03235D-03 9.19514D-06 1.62690D+00 2.91769D+00 2.39074D-04 4.44260D-03 2 1.02661D-03 1.27423D-03 1.84566D-03 3.40645D-06 1.59637D+00 2.88597D+00 8.85676D-05 2.71047D-03 3 6.38740D-04 1.02195D-03 1.36529D-03 1.86402D-06 1.59841D+00 3.20829D+00 4.84646D-05 2.00996D-03 4 -1.47532D-03 1.47532D-03 1.69979D-03 2.88928D-06 -1.24959D+00 1.71945D+00 7.51212D-05 2.50503D-03 5 -5.39772D-04 1.13802D-03 1.47463D-03 2.17454D-06 -1.36766D+00 2.36807D+00 5.65381D-05 2.18240D-03 6 -7.21420D-04 1.25757D-03 1.66294D-03 2.76535D-06 -1.42590D+00 2.42646D+00 7.18992D-05 2.46587D-03 7 -7.43830D-04 1.28732D-03 1.92488D-03 3.70516D-06 -1.57260D+00 3.11719D+00 9.63342D-05 2.85762D-03 8 -6.44513D-04 1.04297D-03 1.43614D-03 2.06251D-06 -1.51185D+00 2.74884D+00 5.36251D-05 2.13365D-03 9 -8.41963D-04 9.49658D-04 1.41203D-03 1.99382D-06 -1.57349D+00 2.61452D+00 5.18392D-05 2.09672D-03 10 -4.43406D-04 7.14042D-04 9.74499D-04 9.49649D-07 -1.43493D+00 2.69774D+00 2.46909D-05 1.44631D-03 11 1.46645D-04 4.77415D-04 6.56602D-04 4.31126D-07 7.61987D-01 2.52466D+00 1.12093D-05 9.73132D-04 12 -3.94939D-04 1.02469D-03 1.14633D-03 1.31408D-06 -3.74986D-01 1.27908D+00 3.41661D-05 1.69402D-03 13 1.07080D-03 1.10167D-03 1.48266D-03 2.19827D-06 1.51007D+00 2.45941D+00 5.71550D-05 2.18632D-03 14 8.61606D-04 9.86609D-04 1.46441D-03 2.14451D-06 1.58861D+00 2.71498D+00 5.57572D-05 2.14911D-03 15 1.22791D-03 1.39137D-03 1.94872D-03 3.79750D-06 1.61780D+00 2.92148D+00 9.87349D-05 2.84741D-03 16 -9.72034D-05 1.01036D-03 1.22768D-03 1.50719D-06 4.19950D-01 2.01857D+00 3.91869D-05 1.78224D-03 17 4.19892D-04 7.29062D-04 8.51217D-04 7.24570D-07 7.84923D-01 1.61474D+00 1.88388D-05 1.23116D-03 18 -1.58036D-04 5.00596D-04 5.70965D-04 3.26001D-07 -7.93195D-01 1.51732D+00 8.47603D-06 8.23281D-04 19 -6.00478D-04 6.97968D-04 9.91521D-04 9.83113D-07 -1.60135D+00 2.82519D+00 2.55609D-05 1.42774D-03 20 -2.82417D-04 7.82023D-04 9.79965D-04 9.60332D-07 -5.37255D-01 2.07515D+00 2.49686D-05 1.41176D-03 ***************************************************************************************************************************** 560 -8.45158D-13 1.04924D-03 1.57794D-03 2.48989D-06 5.79620D-01 4.26611D+00 1.18021D-03 2.15634D-03 ***************************************************************************************************************************** 1 CONCENTRATION MATRIX Q(NUMPH,NSPECIES) FREE M1 FREE M2 FREE L1 FREE L2 SOLN. 1 5.8885E-08 0.0000E-01 4.1203E-04 0.0000E-01 SOLN. 2 1.2619E-07 0.0000E-01 3.9527E-04 0.0000E-01 SOLN. 3 2.0329E-07 0.0000E-01 3.7870E-04 0.0000E-01 SOLN. 4 3.5059E-07 0.0000E-01 3.5267E-04 0.0000E-01 SOLN. 5 5.3383E-07 0.0000E-01 3.2728E-04 0.0000E-01 SOLN. 6 7.6211E-07 0.0000E-01 3.0261E-04 0.0000E-01 SOLN. 7 1.0469E-06 0.0000E-01 2.7873E-04 0.0000E-01 SOLN. 8 1.4033E-06 0.0000E-01 2.5568E-04 0.0000E-01 SOLN. 9 1.8456E-06 0.0000E-01 2.3373E-04 0.0000E-01 SOLN. 10 2.5630E-06 0.0000E-01 2.0753E-04 0.0000E-01 SOLN. 11 3.5045E-06 0.0000E-01 1.8323E-04 0.0000E-01 SOLN. 12 4.7410E-06 0.0000E-01 1.6083E-04 0.0000E-01 SOLN. 13 7.3344E-06 0.0000E-01 1.3095E-04 0.0000E-01 SOLN. 14 1.1126E-05 0.0000E-01 1.0561E-04 0.0000E-01 SOLN. 15 1.8753E-05 0.0000E-01 7.8578E-05 0.0000E-01 SOLN. 16 3.3834E-05 0.0000E-01 5.4261E-05 0.0000E-01 SOLN. 17 6.7199E-05 0.0000E-01 3.3544E-05 0.0000E-01 SOLN. 18 1.3674E-04 0.0000E-01 1.9252E-05 0.0000E-01 SOLN. 19 3.1322E-04 0.0000E-01 9.4306E-06 0.0000E-01 SOLN. 20 5.0566E-04 0.0000E-01 6.0866E-06 0.0000E-01 NSPECIES 1 2 SOLN. 1 3.1294E-06 6.9217E-06 SOLN. 2 6.4333E-06 1.3650E-05 SOLN. 3 9.9300E-06 2.0187E-05 SOLN. 4 1.5948E-05 3.0192E-05 SOLN. 5 2.2535E-05 3.9591E-05 SOLN. 6 2.9746E-05 4.8322E-05 SOLN. 7 3.7637E-05 5.6316E-05 SOLN. 8 4.6278E-05 6.3519E-05 SOLN. 9 5.5641E-05 6.9813E-05 SOLN. 10 6.8606E-05 7.6431E-05 SOLN. 11 8.2826E-05 8.1470E-05 SOLN. 12 9.8349E-05 8.4910E-05 SOLN. 13 1.2388E-04 8.7084E-05 SOLN. 14 1.5156E-04 8.5919E-05 SOLN. 15 1.9007E-04 8.0175E-05 SOLN. 16 2.3679E-04 6.8973E-05 SOLN. 17 2.9075E-04 5.2355E-05 SOLN. 18 3.3956E-04 3.5093E-05 SOLN. 19 3.8099E-04 1.9288E-05 SOLN. 20 3.9697E-04 1.2970E-05 MOLAR ABSORPTIVITIES OF INDIVIDUAL SPECIES CALCULATED BY PROGRAM USING MULTIPLE REGRESSION ALGORITHM. HEADING 1#REFERS TO THE SPECIES ZN(1)SNZX(1) HEADING 2#REFERS TO THE SPECIES ZN(1)SNZX(2) HEADING 3#REFERS TO THE SPECIES SNZX WAVELENGTH 1 2 3 380.00 7.0390D+03 1.3327D+04 4.7831D+03 390.00 7.1181D+03 1.3702D+04 5.2272D+03 400.00 7.7676D+03 1.5271D+04 5.7448D+03 410.00 8.9191D+03 1.7950D+04 6.1798D+03 420.00 1.0345D+04 2.1278D+04 6.5732D+03 430.00 1.1719D+04 2.4427D+04 7.0325D+03 440.00 1.2792D+04 2.6856D+04 7.3918D+03 450.00 1.3442D+04 2.8504D+04 7.8577D+03 460.00 1.3557D+04 2.8884D+04 8.6687D+03 470.00 1.3191D+04 2.7980D+04 9.7309D+03 480.00 1.2524D+04 2.6282D+04 1.0840D+04 490.00 1.1527D+04 2.3824D+04 1.1827D+04 500.00 1.0168D+04 2.0542D+04 1.2659D+04 510.00 8.4926D+03 1.6717D+04 1.3127D+04 520.00 6.5899D+03 1.2715D+04 1.2847D+04 530.00 4.7490D+03 8.9981D+03 1.1831D+04 540.00 3.2224D+03 5.7840D+03 1.0684D+04 550.00 2.0866D+03 3.3006D+03 9.4975D+03 560.00 1.3074D+03 1.7364D+03 7.8433D+03 570.00 7.9671D+02 1.0493D+03 5.5682D+03 580.00 4.7145D+02 8.5545D+02 3.2222D+03 590.00 2.7157D+02 7.8520D+02 1.5736D+03 600.00 1.5576D+02 6.0491D+02 7.1763D+02 610.00 9.1465D+01 4.0537D+02 3.3127D+02 620.00 5.7558D+01 2.4922D+02 1.6521D+02 630.00 3.8389D+01 1.4719D+02 9.2520D+01 640.00 2.8771D+01 8.7582D+01 5.5499D+01 650.00 2.3497D+01 5.9510D+01 3.6261D+01 1Titrace SNAZOXU Zn-solí Jindøich Èapek STANDARD DEVN. OF CALCULATED MOLAR ABSORPTIVITIES WAVELENGTH 1 2 3 380.00 1.3201D+00 5.2891D+00 1.0622D+00 390.00 1.2521D+00 5.0165D+00 1.0075D+00 400.00 1.3604D+00 5.4505D+00 1.0946D+00 410.00 1.3155D+00 5.2706D+00 1.0585D+00 420.00 1.3522D+00 5.4178D+00 1.0880D+00 430.00 2.1823D+00 8.7436D+00 1.7560D+00 440.00 2.8999D+00 1.1619D+01 2.3334D+00 450.00 3.5671D+00 1.4292D+01 2.8703D+00 460.00 3.8592D+00 1.5462D+01 3.1053D+00 470.00 4.3635D+00 1.7483D+01 3.5110D+00 480.00 5.1213D+00 2.0519D+01 4.1208D+00 490.00 4.4271D+00 1.7738D+01 3.5623D+00 500.00 3.7848D+00 1.5164D+01 3.0454D+00 510.00 3.0429D+00 1.2192D+01 2.4484D+00 520.00 2.6383D+00 1.0571D+01 2.1229D+00 530.00 3.1424D+00 1.2590D+01 2.5285D+00 540.00 2.8642D+00 1.1476D+01 2.3046D+00 550.00 1.9483D+00 7.8060D+00 1.5677D+00 560.00 1.5734D+00 6.3039D+00 1.2660D+00 570.00 1.3765D+00 5.5152D+00 1.1076D+00 580.00 1.0360D+00 4.1509D+00 8.3362D-01 590.00 8.3950D-01 3.3636D+00 6.7550D-01 600.00 9.0725D-01 3.6350D+00 7.3001D-01 610.00 8.5596D-01 3.4295D+00 6.8874D-01 620.00 8.1901D-01 3.2814D+00 6.5900D-01 630.00 8.7530D-01 3.5070D+00 7.0430D-01 640.00 8.5537D-01 3.4271D+00 6.8826D-01 650.00 8.7063D-01 3.4883D+00 7.0054D-01 1Titrace SNAZOXU Zn-solí Jindøich Èapek 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 M IS USED TO REPRESENT THE SPECIES ZN CHARACTER L IS USED TO REPRESENT THE SPECIES SNZX CHARACTER 1 IS USED TO REPRESENT THE SPECIES ZN(1)SNZX(1) CHARACTER 2 IS USED TO REPRESENT THE SPECIES ZN(1)SNZX(2) 1 COMPARISON SPECTRA NUMBER 1 RESIDUAL 380.00 *2 L S *-8.5801D-04 390.00 *2 LTE *-1.0668D-03 400.00 *2 L S *-8.9148D-04 410.00 *2 L S *-5.1584D-04 420.00 * 2 L S * 5.1874D-04 430.00 * 2 + + + + L ET + + + + + * 1.6628D-03 440.00 * 2 L S * 3.1678D-03 450.00 * 2 L S * 4.2392D-03 460.00 * 2 L S * 5.1921D-03 470.00 * 2 L S * 5.5804D-03 480.00 * 2 L ET * 6.7976D-03 490.00 * 2 L S * 5.7271D-03 500.00 * 2 L ET * 4.8739D-03 510.00 *2 L S * 4.3118D-03 520.00 *2 L S * 2.8575D-03 530.00 * + + + + + + +S + + * 2.5635D-03 540.00 * LS * 2.6687D-03 550.00 * LS * 8.3199D-04 560.00 * LS *-1.4609D-04 570.00 * S *-7.0522D-04 580.00 * S *-9.6613D-04 590.00 * S * 4.2954D-04 600.00 * S *-7.2893D-04 610.00 *LS *-5.6237D-04 620.00 *S *-4.4463D-04 630.00 * + + + + + + + + + *-4.2656D-04 640.00 * *-3.3443D-04 650.00 * *-3.4566D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 1 = 3.0323D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 94.519 0.000 1.056 4.424 390.000 0.000 0.000 94.843 0.000 0.981 4.176 400.000 0.000 0.000 94.793 0.000 0.973 4.233 410.000 0.000 0.000 94.361 0.000 1.034 4.604 420.000 0.000 0.000 93.779 0.000 1.121 5.100 430.000 0.000 0.000 93.370 0.000 1.182 5.448 440.000 0.000 0.000 93.094 0.000 1.224 5.682 450.000 0.000 0.000 93.116 0.000 1.210 5.674 460.000 0.000 0.000 93.646 0.000 1.112 5.242 470.000 0.000 0.000 94.464 0.000 0.973 4.563 480.000 0.000 0.000 95.283 0.000 0.836 3.881 490.000 0.000 0.000 96.039 0.000 0.711 3.250 500.000 0.000 0.000 96.772 0.000 0.590 2.638 510.000 0.000 0.000 97.437 0.000 0.479 2.084 520.000 0.000 0.000 97.989 0.000 0.382 1.629 530.000 0.000 0.000 98.442 0.000 0.300 1.258 540.000 0.000 0.000 98.874 0.000 0.226 0.899 550.000 0.000 0.000 99.255 0.000 0.166 0.579 560.000 0.000 0.000 99.504 0.000 0.126 0.370 570.000 0.000 0.000 99.577 0.000 0.108 0.315 580.000 0.000 0.000 99.446 0.000 0.111 0.444 590.000 0.000 0.000 99.040 0.000 0.130 0.830 600.000 0.000 0.000 98.444 0.000 0.162 1.394 610.000 0.000 0.000 97.785 0.000 0.205 2.010 620.000 0.000 0.000 97.277 0.000 0.257 2.465 630.000 0.000 0.000 97.099 0.000 0.306 2.595 640.000 0.000 0.000 97.045 0.000 0.382 2.573 650.000 0.000 0.000 96.853 0.000 0.477 2.670 1 COMPARISON SPECTRA NUMBER 2 RESIDUAL 380.00 * 2 L S * 2.2865D-04 390.00 * 2 L S *-2.7616D-06 400.00 * 2 L S * 6.9790D-05 410.00 * 2 L S * 1.2402D-04 420.00 * 2 L S * 8.1977D-04 430.00 *1 2 + + + + S + + + + + * 1.9331D-03 440.00 *1 2 L S * 2.7842D-03 450.00 *1 2 L ET * 3.4302D-03 460.00 *1 2 L S * 3.3736D-03 470.00 *1 2 L S * 3.1923D-03 480.00 *1 2 L S * 3.9319D-03 490.00 *1 2 L S * 3.3580D-03 500.00 * 2 L S * 2.5819D-03 510.00 * 2 L S * 1.4735D-03 520.00 * 2 L S * 7.7337D-04 530.00 *2 + + + + + + L + + + * 1.2939D-03 540.00 *2 LS * 1.2237D-03 550.00 * LS * 1.7445D-04 560.00 * S *-9.0749D-04 570.00 * LS *-1.2657D-03 580.00 * S *-7.1167D-04 590.00 * S *-5.7911D-04 600.00 * S * 1.9722D-04 610.00 *S * 2.3813D-04 620.00 *T * 2.7676D-04 630.00 * + + + + + + + + + * 2.8761D-04 640.00 * * 2.1689D-04 650.00 * * 2.2866D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 2 = 1.8457D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 89.272 0.000 2.138 8.590 390.000 0.000 0.000 89.872 0.000 1.992 8.136 400.000 0.000 0.000 89.782 0.000 1.976 8.242 410.000 0.000 0.000 88.984 0.000 2.090 8.926 420.000 0.000 0.000 87.919 0.000 2.252 9.829 430.000 0.000 0.000 87.178 0.000 2.364 10.457 440.000 0.000 0.000 86.682 0.000 2.442 10.876 450.000 0.000 0.000 86.721 0.000 2.415 10.864 460.000 0.000 0.000 87.679 0.000 2.232 10.089 470.000 0.000 0.000 89.177 0.000 1.968 8.855 480.000 0.000 0.000 90.700 0.000 1.706 7.595 490.000 0.000 0.000 92.129 0.000 1.461 6.409 500.000 0.000 0.000 93.535 0.000 1.223 5.242 510.000 0.000 0.000 94.831 0.000 0.999 4.171 520.000 0.000 0.000 95.921 0.000 0.801 3.279 530.000 0.000 0.000 96.824 0.000 0.633 2.543 540.000 0.000 0.000 97.694 0.000 0.480 1.826 550.000 0.000 0.000 98.466 0.000 0.352 1.182 560.000 0.000 0.000 98.975 0.000 0.269 0.757 570.000 0.000 0.000 99.124 0.000 0.231 0.645 580.000 0.000 0.000 98.858 0.000 0.235 0.906 590.000 0.000 0.000 98.035 0.000 0.275 1.689 600.000 0.000 0.000 96.839 0.000 0.342 2.819 610.000 0.000 0.000 95.533 0.000 0.429 4.037 620.000 0.000 0.000 94.539 0.000 0.536 4.925 630.000 0.000 0.000 94.189 0.000 0.636 5.175 640.000 0.000 0.000 94.079 0.000 0.794 5.127 650.000 0.000 0.000 93.701 0.000 0.988 5.311 1 COMPARISON SPECTRA NUMBER 3 RESIDUAL 380.00 *1 2 L S *-3.4200D-04 390.00 *1 2 L S *-1.9039D-04 400.00 *1 2 L S *-3.3593D-04 410.00 *1 2 L S *-6.4474D-04 420.00 *1 2 L S *-8.4531D-04 430.00 *1 2 + + + L + S + + + + + *-7.1272D-04 440.00 *1 2 L S *-6.5358D-04 450.00 *1 2 L S *-6.5326D-04 460.00 *1 2 L S *-7.9863D-04 470.00 *1 2 L S *-1.8841D-04 480.00 *1 2 L S * 5.5484D-04 490.00 *1 2 L S * 1.0710D-03 500.00 *1 2 L ET * 1.4770D-03 510.00 *1 2 L S * 1.5220D-03 520.00 * 2 L S * 2.3454D-03 530.00 * 2 + + + + + + L S + + + * 3.3132D-03 540.00 *2 L S * 2.7882D-03 550.00 * LS * 2.6325D-03 560.00 * S * 1.9136D-03 570.00 * *T * 1.2763D-03 580.00 * *T * 9.5091D-04 590.00 * S * 3.6266D-04 600.00 * LS * 6.3359D-04 610.00 *S * 5.3928D-04 620.00 * * 4.9714D-04 630.00 * + + + + + + + + + * 5.0114D-04 640.00 * * 4.6808D-04 650.00 * * 4.0298D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 3 = 1.3653D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 84.238 0.000 3.251 12.512 390.000 0.000 0.000 85.075 0.000 3.038 11.888 400.000 0.000 0.000 84.951 0.000 3.012 12.037 410.000 0.000 0.000 83.845 0.000 3.173 12.982 420.000 0.000 0.000 82.384 0.000 3.400 14.216 430.000 0.000 0.000 81.377 0.000 3.556 15.067 440.000 0.000 0.000 80.707 0.000 3.662 15.630 450.000 0.000 0.000 80.761 0.000 3.623 15.616 460.000 0.000 0.000 82.060 0.000 3.365 14.575 470.000 0.000 0.000 84.117 0.000 2.990 12.893 480.000 0.000 0.000 86.241 0.000 2.613 11.146 490.000 0.000 0.000 88.266 0.000 2.256 9.478 500.000 0.000 0.000 90.288 0.000 1.902 7.810 510.000 0.000 0.000 92.179 0.000 1.564 6.257 520.000 0.000 0.000 93.790 0.000 1.262 4.948 530.000 0.000 0.000 95.141 0.000 1.001 3.857 540.000 0.000 0.000 96.454 0.000 0.763 2.783 550.000 0.000 0.000 97.629 0.000 0.562 1.809 560.000 0.000 0.000 98.409 0.000 0.430 1.161 570.000 0.000 0.000 98.639 0.000 0.370 0.991 580.000 0.000 0.000 98.233 0.000 0.377 1.390 590.000 0.000 0.000 96.982 0.000 0.439 2.580 600.000 0.000 0.000 95.182 0.000 0.542 4.277 610.000 0.000 0.000 93.243 0.000 0.675 6.082 620.000 0.000 0.000 91.781 0.000 0.838 7.380 630.000 0.000 0.000 91.267 0.000 0.993 7.740 640.000 0.000 0.000 91.098 0.000 1.238 7.663 650.000 0.000 0.000 90.541 0.000 1.538 7.921 1 COMPARISON SPECTRA NUMBER 4 RESIDUAL 380.00 *1 2 L TE *-1.2034D-03 390.00 *1 2 L S *-9.0346D-04 400.00 *1 2 L TE *-1.2348D-03 410.00 * 1 2 L S *-1.2066D-03 420.00 * 1 2 L S *-1.6427D-03 430.00 * 1 + + + L + S+ + + + + *-1.6028D-03 440.00 * 1 2 L S *-1.8043D-03 450.00 * 1 2 L TE *-2.5659D-03 460.00 * 1 2 L S *-2.9003D-03 470.00 * 1 2 L S *-2.1916D-03 480.00 * 1 2 L TE *-2.8201D-03 490.00 * 1 2 L S *-2.5486D-03 500.00 * 1 2 L S *-2.4512D-03 510.00 *1 2 L S *-2.4935D-03 520.00 *1 2 L TE *-1.7197D-03 530.00 *1 2 + + + + + + S + + + *-9.7414D-04 540.00 * 2 L TE *-1.6762D-03 550.00 *2 L S *-1.0880D-03 560.00 * LS *-1.0092D-03 570.00 * LS *-7.9159D-04 580.00 * *E *-5.9817D-04 590.00 * S *-9.6774D-04 600.00 * *E *-7.8082D-04 610.00 *S *-7.5591D-04 620.00 *E *-7.9198D-04 630.00 * + + + + + + + + + *-8.3833D-04 640.00 * *-9.1016D-04 650.00 * *-8.3800D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 4 = 1.6998D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 76.624 0.000 5.099 18.277 390.000 0.000 0.000 77.761 0.000 4.788 17.450 400.000 0.000 0.000 77.597 0.000 4.744 17.659 410.000 0.000 0.000 76.108 0.000 4.967 18.925 420.000 0.000 0.000 74.168 0.000 5.278 20.554 430.000 0.000 0.000 72.849 0.000 5.489 21.662 440.000 0.000 0.000 71.979 0.000 5.633 22.388 450.000 0.000 0.000 72.051 0.000 5.574 22.375 460.000 0.000 0.000 73.748 0.000 5.215 21.037 470.000 0.000 0.000 76.484 0.000 4.688 18.827 480.000 0.000 0.000 79.377 0.000 4.147 16.476 490.000 0.000 0.000 82.201 0.000 3.623 14.176 500.000 0.000 0.000 85.089 0.000 3.091 11.821 510.000 0.000 0.000 87.852 0.000 2.570 9.578 520.000 0.000 0.000 90.259 0.000 2.094 7.648 530.000 0.000 0.000 92.314 0.000 1.676 6.011 540.000 0.000 0.000 94.341 0.000 1.287 4.372 550.000 0.000 0.000 96.183 0.000 0.956 2.862 560.000 0.000 0.000 97.419 0.000 0.734 1.846 570.000 0.000 0.000 97.790 0.000 0.633 1.578 580.000 0.000 0.000 97.149 0.000 0.643 2.208 590.000 0.000 0.000 95.191 0.000 0.743 4.066 600.000 0.000 0.000 92.423 0.000 0.907 6.669 610.000 0.000 0.000 89.506 0.000 1.118 9.376 620.000 0.000 0.000 87.344 0.000 1.376 11.280 630.000 0.000 0.000 86.583 0.000 1.625 11.792 640.000 0.000 0.000 86.316 0.000 2.023 11.661 650.000 0.000 0.000 85.485 0.000 2.505 12.011 1 COMPARISON SPECTRA NUMBER 5 RESIDUAL 380.00 * 1 2 L S * 9.3875D-04 390.00 * 1 2 L ET * 8.0733D-04 400.00 * 1 2 L S * 8.4121D-04 410.00 * 1 2 L S * 1.0703D-03 420.00 * 1 2 L S * 7.1044D-04 430.00 * 1 + 2 + + L + +S + + + + * 5.9346D-04 440.00 * 1 2 L S *-9.3223D-05 450.00 * 1 2 L S *-8.8188D-04 460.00 * 1 2 L S *-1.2351D-03 470.00 * 1 2 L S *-9.2575D-04 480.00 * 1 2 L S *-2.3569D-03 490.00 * 1 2 L S *-2.4224D-03 500.00 * 1 2 L S *-2.4878D-03 510.00 * 1 2 L S *-2.6882D-03 520.00 * 1 2 L S *-2.3344D-03 530.00 *1 2 + + + + + L + TE + + + *-2.4022D-03 540.00 *1 2 L S *-2.7137D-03 550.00 *2 L S *-1.7627D-03 560.00 * LS *-9.9659D-04 570.00 * LS *-1.8830D-04 580.00 * S * 3.1255D-04 590.00 * LS * 2.3818D-04 600.00 * S * 6.4095D-04 610.00 *S * 5.5270D-04 620.00 * * 4.1649D-04 630.00 * + + + + + + + + + * 4.2062D-04 640.00 * * 4.1140D-04 650.00 * * 4.2113D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 5 = 1.4746D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 69.522 0.000 7.045 23.433 390.000 0.000 0.000 70.879 0.000 6.646 22.476 400.000 0.000 0.000 70.688 0.000 6.581 22.731 410.000 0.000 0.000 68.930 0.000 6.850 24.220 420.000 0.000 0.000 66.669 0.000 7.225 26.107 430.000 0.000 0.000 65.150 0.000 7.475 27.375 440.000 0.000 0.000 64.158 0.000 7.645 28.197 450.000 0.000 0.000 64.242 0.000 7.567 28.191 460.000 0.000 0.000 66.192 0.000 7.127 26.680 470.000 0.000 0.000 69.388 0.000 6.477 24.135 480.000 0.000 0.000 72.841 0.000 5.795 21.365 490.000 0.000 0.000 76.290 0.000 5.120 18.590 500.000 0.000 0.000 79.897 0.000 4.419 15.684 510.000 0.000 0.000 83.431 0.000 3.716 12.853 520.000 0.000 0.000 86.576 0.000 3.058 10.366 530.000 0.000 0.000 89.314 0.000 2.468 8.217 540.000 0.000 0.000 92.060 0.000 1.912 6.029 550.000 0.000 0.000 94.592 0.000 1.431 3.977 560.000 0.000 0.000 96.315 0.000 1.105 2.579 570.000 0.000 0.000 96.838 0.000 0.954 2.208 580.000 0.000 0.000 95.952 0.000 0.967 3.082 590.000 0.000 0.000 93.262 0.000 1.108 5.630 600.000 0.000 0.000 89.533 0.000 1.338 9.129 610.000 0.000 0.000 85.687 0.000 1.629 12.684 620.000 0.000 0.000 82.886 0.000 1.988 15.125 630.000 0.000 0.000 81.899 0.000 2.340 15.762 640.000 0.000 0.000 81.527 0.000 2.910 15.563 650.000 0.000 0.000 80.441 0.000 3.589 15.970 1 COMPARISON SPECTRA NUMBER 6 RESIDUAL 380.00 * 1 2 L S * 9.6125D-04 390.00 * 1 2 L S * 8.2140D-04 400.00 * 1 2 L S * 9.6603D-04 410.00 * 1 2 L S * 1.0449D-03 420.00 * 1 2 L S * 5.5210D-04 430.00 * 1 + 2 + + + + S + + + + * 1.9565D-04 440.00 * 1 2 L S *-1.0146D-03 450.00 * 1 2 L S *-1.7026D-03 460.00 * 1 2 L S *-1.7960D-03 470.00 * 1 2 L S *-1.7611D-03 480.00 * 1 2 L S *-3.2956D-03 490.00 * 1 2 L S *-3.0558D-03 500.00 * 1 2 L S *-2.7993D-03 510.00 * 1 2 L S *-2.5918D-03 520.00 * 1 2 L S *-1.9024D-03 530.00 * 1 2 + + + + +L + + + + *-2.9622D-03 540.00 *1 2 L S *-2.5080D-03 550.00 * 2 L TE *-1.6735D-03 560.00 *2 L S *-6.4301D-04 570.00 * LS * 1.6211D-04 580.00 * S * 4.2398D-04 590.00 * LS * 2.9620D-04 600.00 * S * 4.0332D-04 610.00 *S * 3.6575D-04 620.00 * * 3.2242D-04 630.00 * + + + + + + + + + * 2.7791D-04 640.00 * * 3.3276D-04 650.00 * * 3.8041D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 6 = 1.6629D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 62.909 0.000 9.100 27.990 390.000 0.000 0.000 64.415 0.000 8.622 26.963 400.000 0.000 0.000 64.210 0.000 8.534 27.256 410.000 0.000 0.000 62.279 0.000 8.836 28.886 420.000 0.000 0.000 59.823 0.000 9.255 30.923 430.000 0.000 0.000 58.192 0.000 9.532 32.276 440.000 0.000 0.000 57.134 0.000 9.719 33.146 450.000 0.000 0.000 57.228 0.000 9.623 33.149 460.000 0.000 0.000 59.319 0.000 9.119 31.562 470.000 0.000 0.000 62.798 0.000 8.368 28.833 480.000 0.000 0.000 66.634 0.000 7.568 25.799 490.000 0.000 0.000 70.548 0.000 6.759 22.693 500.000 0.000 0.000 74.734 0.000 5.901 19.365 510.000 0.000 0.000 78.930 0.000 5.019 16.051 520.000 0.000 0.000 82.749 0.000 4.173 13.078 530.000 0.000 0.000 86.140 0.000 3.399 10.461 540.000 0.000 0.000 89.598 0.000 2.656 7.745 550.000 0.000 0.000 92.843 0.000 2.005 5.152 560.000 0.000 0.000 95.081 0.000 1.558 3.361 570.000 0.000 0.000 95.771 0.000 1.347 2.882 580.000 0.000 0.000 94.627 0.000 1.361 4.012 590.000 0.000 0.000 91.187 0.000 1.547 7.266 600.000 0.000 0.000 86.510 0.000 1.846 11.644 610.000 0.000 0.000 81.797 0.000 2.220 15.983 620.000 0.000 0.000 78.423 0.000 2.686 18.891 630.000 0.000 0.000 77.230 0.000 3.150 19.620 640.000 0.000 0.000 76.749 0.000 3.911 19.340 650.000 0.000 0.000 75.428 0.000 4.804 19.767 1 COMPARISON SPECTRA NUMBER 7 RESIDUAL 380.00 * 1 2 L S * 2.3913D-04 390.00 * 1 2 L S * 4.1654D-04 400.00 * 1 2 L S * 2.1190D-04 410.00 * 1 2 L S *-1.2670D-04 420.00 * 1 2 L S *-6.8386D-04 430.00 * 1 + 2+ L + + + S + + + + *-1.8818D-03 440.00 * 1 2 L TE *-3.1688D-03 450.00 * 1 2 L S *-3.9358D-03 460.00 * 1 2 L S *-2.9822D-03 470.00 * 1 2 L S *-3.8723D-03 480.00 * 1 2 L S *-4.1786D-03 490.00 * 1 2 L S *-3.2544D-03 500.00 * 1 2 L S *-2.0499D-03 510.00 * 1 2 L S *-1.2290D-03 520.00 * 1 2 L S * 7.9210D-05 530.00 * 1 2 + + + + L + S + + + + *-9.3787D-04 540.00 *1 2 L S *-1.3500D-04 550.00 *12 L S * 8.0597D-04 560.00 *2 L S * 1.6643D-03 570.00 * LS * 1.6406D-03 580.00 * S * 1.1798D-03 590.00 * LS * 5.2328D-04 600.00 * LS * 3.1110D-04 610.00 *S * 1.8401D-04 620.00 * * 1.2569D-04 630.00 * + + + + + + + + + * 1.3342D-04 640.00 * * 5.3932D-05 650.00 * * 3.9874D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 7 = 1.9249D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 56.764 0.000 11.280 31.956 390.000 0.000 0.000 58.360 0.000 10.731 30.909 400.000 0.000 0.000 58.151 0.000 10.617 31.232 410.000 0.000 0.000 56.125 0.000 10.938 32.937 420.000 0.000 0.000 53.575 0.000 11.385 35.040 430.000 0.000 0.000 51.900 0.000 11.678 36.422 440.000 0.000 0.000 50.820 0.000 11.876 37.304 450.000 0.000 0.000 50.919 0.000 11.762 37.319 460.000 0.000 0.000 53.068 0.000 11.206 35.726 470.000 0.000 0.000 56.690 0.000 10.377 32.933 480.000 0.000 0.000 60.757 0.000 9.479 29.764 490.000 0.000 0.000 64.994 0.000 8.554 26.452 500.000 0.000 0.000 69.622 0.000 7.551 22.826 510.000 0.000 0.000 74.369 0.000 6.497 19.135 520.000 0.000 0.000 78.787 0.000 5.457 15.755 530.000 0.000 0.000 82.791 0.000 4.487 12.722 540.000 0.000 0.000 86.949 0.000 3.541 9.510 550.000 0.000 0.000 90.919 0.000 2.697 6.384 560.000 0.000 0.000 93.700 0.000 2.109 4.191 570.000 0.000 0.000 94.572 0.000 1.827 3.601 580.000 0.000 0.000 93.162 0.000 1.841 4.997 590.000 0.000 0.000 88.958 0.000 2.073 8.968 600.000 0.000 0.000 83.360 0.000 2.443 14.197 610.000 0.000 0.000 77.850 0.000 2.902 19.247 620.000 0.000 0.000 73.974 0.000 3.480 22.546 630.000 0.000 0.000 72.597 0.000 4.067 23.335 640.000 0.000 0.000 72.003 0.000 5.040 22.957 650.000 0.000 0.000 70.468 0.000 6.166 23.366 1 COMPARISON SPECTRA NUMBER 8 RESIDUAL 380.00 * 1 2 L S * 7.6268D-04 390.00 * 1 2 L S * 7.8358D-04 400.00 * 1 2 L S * 8.6568D-04 410.00 * 1 2 L S * 6.3268D-04 420.00 * 1 2 L S * 2.6632D-04 430.00 * 1 + + 2 L + + + S + + + + *-7.8667D-04 440.00 * 1 2 L S *-1.9124D-03 450.00 * 1 2 L S *-1.9432D-03 460.00 * 1 2 L TE *-1.4516D-03 470.00 * 1 2 L TE *-2.9041D-03 480.00 * 1 2 L TE *-3.1326D-03 490.00 * 1 2 L S *-2.7241D-03 500.00 * 1 2 L S *-2.1221D-03 510.00 * 1 2 L S *-1.6601D-03 520.00 * 1 2 L S *-1.0349D-03 530.00 * 1 2 + + + + L + S + + + + *-1.9678D-03 540.00 * 1 2 L S *-1.3284D-03 550.00 *1 2 L S *-6.5623D-04 560.00 *2 L S * 3.8662D-04 570.00 * L S * 6.9098D-04 580.00 * L S * 5.0287D-04 590.00 * LS * 2.2708D-04 600.00 * LS * 1.6556D-04 610.00 *S * 1.0697D-04 620.00 * * 2.5708D-05 630.00 * + + + + + + + + + * 8.6829D-05 640.00 * * 7.4807D-05 650.00 * *-5.2071D-07 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 8 = 1.4361D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 51.058 0.000 13.600 35.342 390.000 0.000 0.000 52.696 0.000 12.988 34.316 400.000 0.000 0.000 52.491 0.000 12.846 34.664 410.000 0.000 0.000 50.434 0.000 13.175 36.392 420.000 0.000 0.000 47.869 0.000 13.636 38.495 430.000 0.000 0.000 46.200 0.000 13.934 39.865 440.000 0.000 0.000 45.130 0.000 14.136 40.733 450.000 0.000 0.000 45.233 0.000 14.005 40.762 460.000 0.000 0.000 47.375 0.000 13.410 39.215 470.000 0.000 0.000 51.029 0.000 12.520 36.451 480.000 0.000 0.000 55.204 0.000 11.544 33.252 490.000 0.000 0.000 59.636 0.000 10.520 29.844 500.000 0.000 0.000 64.578 0.000 9.389 26.033 510.000 0.000 0.000 69.761 0.000 8.169 22.070 520.000 0.000 0.000 74.698 0.000 6.935 18.367 530.000 0.000 0.000 79.265 0.000 5.759 14.976 540.000 0.000 0.000 84.099 0.000 4.591 11.310 550.000 0.000 0.000 88.802 0.000 3.531 7.667 560.000 0.000 0.000 92.152 0.000 2.780 5.068 570.000 0.000 0.000 93.222 0.000 2.414 4.364 580.000 0.000 0.000 91.539 0.000 2.424 6.037 590.000 0.000 0.000 86.565 0.000 2.704 10.731 600.000 0.000 0.000 80.084 0.000 3.146 16.770 610.000 0.000 0.000 73.857 0.000 3.691 22.452 620.000 0.000 0.000 69.550 0.000 4.386 26.064 630.000 0.000 0.000 68.012 0.000 5.108 26.880 640.000 0.000 0.000 67.301 0.000 6.315 26.384 650.000 0.000 0.000 65.574 0.000 7.691 26.735 1 COMPARISON SPECTRA NUMBER 9 RESIDUAL 380.00 * 1 2 L S *-6.7645D-05 390.00 * 1 2 L S * 2.3686D-04 400.00 * 1 2 L S * 4.2858D-04 410.00 * 1 2 L S * 3.7829D-04 420.00 * 1 2L S * 2.9326D-04 430.00 * 1+ + L2 + + + S + + + + *-7.8520D-04 440.00 * 1 L 2 S *-1.4551D-03 450.00 * 1 L 2 S *-5.5250D-04 460.00 * 1 * S *-1.4990D-03 470.00 * 1 2 L S *-2.5733D-03 480.00 * 1 2 L S *-2.6737D-03 490.00 * 1 2 L S *-2.5673D-03 500.00 * 1 2 L TE *-2.3915D-03 510.00 * 1 2 L S *-1.7386D-03 520.00 * 1 2 L S *-2.0093D-03 530.00 * 1 2+ + + + + S + + + + *-2.4729D-03 540.00 * 1 2 L S *-2.1856D-03 550.00 *1 2 L S *-1.3553D-03 560.00 ** L S *-4.1648D-04 570.00 *2 L S * 7.3355D-05 580.00 * L S * 3.7794D-05 590.00 * LS *-3.0471D-05 600.00 * LS *-1.1099D-04 610.00 *S *-5.8122D-05 620.00 * *-7.5069D-05 630.00 * + + + + + + + + + *-6.0698D-05 640.00 * *-3.9290D-06 650.00 * * 5.9599D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 9 = 1.4120D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 45.817 0.000 16.051 38.131 390.000 0.000 0.000 47.458 0.000 15.384 37.158 400.000 0.000 0.000 47.262 0.000 15.213 37.525 410.000 0.000 0.000 45.225 0.000 15.538 39.236 420.000 0.000 0.000 42.707 0.000 16.000 41.293 430.000 0.000 0.000 41.082 0.000 16.297 42.621 440.000 0.000 0.000 40.045 0.000 16.498 43.457 450.000 0.000 0.000 40.149 0.000 16.350 43.501 460.000 0.000 0.000 42.238 0.000 15.725 42.037 470.000 0.000 0.000 45.839 0.000 14.793 39.368 480.000 0.000 0.000 50.019 0.000 13.757 36.224 490.000 0.000 0.000 54.534 0.000 12.653 32.812 500.000 0.000 0.000 59.669 0.000 11.410 28.921 510.000 0.000 0.000 65.173 0.000 10.037 24.790 520.000 0.000 0.000 70.535 0.000 8.613 20.852 530.000 0.000 0.000 75.602 0.000 7.224 17.174 540.000 0.000 0.000 81.071 0.000 5.821 13.109 550.000 0.000 0.000 86.498 0.000 4.524 8.979 560.000 0.000 0.000 90.432 0.000 3.588 5.980 570.000 0.000 0.000 91.714 0.000 3.124 5.162 580.000 0.000 0.000 89.756 0.000 3.126 7.118 590.000 0.000 0.000 84.025 0.000 3.452 12.523 600.000 0.000 0.000 76.720 0.000 3.964 19.316 610.000 0.000 0.000 69.870 0.000 4.592 25.537 620.000 0.000 0.000 65.210 0.000 5.408 29.382 630.000 0.000 0.000 63.534 0.000 6.276 30.190 640.000 0.000 0.000 62.705 0.000 7.738 29.556 650.000 0.000 0.000 60.810 0.000 9.380 29.809 1 COMPARISON SPECTRA NUMBER 10 RESIDUAL 380.00 * 1 * S * 6.5155D-04 390.00 * 1 * S * 5.4649D-04 400.00 * 1 2L S * 6.7607D-04 410.00 * 1 L2 S * 6.3528D-04 420.00 * 1 L 2 S * 6.3058D-04 430.00 * +1 +L 2 + + + S+ + + + *-2.7855D-04 440.00 * 1 L 2 S *-1.7377D-04 450.00 * 1 L 2 S * 6.3915D-04 460.00 * 1 L 2 S *-8.2154D-04 470.00 * 1 L 2 S *-1.1296D-03 480.00 * 1 2 L S *-1.3191D-03 490.00 * 1 2 L S *-1.4134D-03 500.00 * 1 2 L S *-1.6427D-03 510.00 * 1 2 L S *-5.3280D-04 520.00 * 1 2 L S *-2.0765D-03 530.00 * 1 2+ + + L + + + + + + *-1.9672D-03 540.00 * 1 2 L S *-1.7619D-03 550.00 * 12 L S *-1.2440D-03 560.00 ** L S *-6.7360D-04 570.00 *2 L S *-1.9276D-04 580.00 * L S *-2.4671D-04 590.00 * LS *-1.6775D-04 600.00 * *E *-2.4139D-04 610.00 *S *-2.1069D-04 620.00 * *-5.7816D-05 630.00 * + + + + + + + + + *-4.9250D-05 640.00 * *-3.2247D-06 650.00 * * 9.7825D-06 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 10 = 9.7450D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 39.799 0.000 19.362 40.840 390.000 0.000 0.000 41.398 0.000 18.636 39.966 400.000 0.000 0.000 41.221 0.000 18.425 40.355 410.000 0.000 0.000 39.264 0.000 18.734 42.002 420.000 0.000 0.000 36.867 0.000 19.181 43.952 430.000 0.000 0.000 35.335 0.000 19.465 45.200 440.000 0.000 0.000 34.363 0.000 19.659 45.979 450.000 0.000 0.000 34.465 0.000 19.490 46.044 460.000 0.000 0.000 36.442 0.000 18.839 44.719 470.000 0.000 0.000 39.887 0.000 17.875 42.238 480.000 0.000 0.000 43.958 0.000 16.789 39.253 490.000 0.000 0.000 48.448 0.000 15.610 35.942 500.000 0.000 0.000 53.672 0.000 14.252 32.076 510.000 0.000 0.000 59.422 0.000 12.708 27.869 520.000 0.000 0.000 65.185 0.000 11.054 23.761 530.000 0.000 0.000 70.782 0.000 9.392 19.826 540.000 0.000 0.000 76.978 0.000 7.675 15.347 550.000 0.000 0.000 83.291 0.000 6.049 10.660 560.000 0.000 0.000 87.979 0.000 4.848 7.173 570.000 0.000 0.000 89.550 0.000 4.236 6.215 580.000 0.000 0.000 87.249 0.000 4.220 8.531 590.000 0.000 0.000 80.592 0.000 4.598 14.810 600.000 0.000 0.000 72.349 0.000 5.191 22.460 610.000 0.000 0.000 64.853 0.000 5.919 29.227 620.000 0.000 0.000 59.854 0.000 6.893 33.253 630.000 0.000 0.000 58.036 0.000 7.961 34.004 640.000 0.000 0.000 57.060 0.000 9.779 33.162 650.000 0.000 0.000 54.986 0.000 11.779 33.235 1 COMPARISON SPECTRA NUMBER 11 RESIDUAL 380.00 * 1 L 2 S *-4.4691D-05 390.00 * 1 L 2 S * 1.1047D-04 400.00 * 1 L 2 S * 4.3863D-05 410.00 * 1 L 2 S *-7.4925D-05 420.00 * 1 L 2 S *-3.3734D-04 430.00 * + 1 L + 2 + + + +S + + + *-1.0472D-03 440.00 * 1 L 2 S *-1.2512D-04 450.00 * 1 L 2 S *-5.8018D-04 460.00 * 1 L 2 S *-9.3988D-04 470.00 * 1 L 2 S *-7.8930D-04 480.00 * 1 L 2 TE *-4.8526D-04 490.00 * 1 2 L S *-1.8716D-04 500.00 * 1 2 L S *-1.9692D-05 510.00 * 1 2 L S * 1.2034D-03 520.00 * 1 2 L S * 3.5956D-04 530.00 * 1 + + +L + S + + + + + * 8.6362D-04 540.00 * 1 2 L S * 8.8044D-04 550.00 * 12 L S * 1.3329D-03 560.00 *12 L S * 1.2070D-03 570.00 *2 L ET * 1.0094D-03 580.00 *2 L S * 4.3275D-04 590.00 * LS * 3.0996D-04 600.00 *LS * 4.8224D-05 610.00 *S * 5.7571D-05 620.00 * * 1.5808D-04 630.00 * + + + + + + + + + * 1.6058D-04 640.00 * * 2.9816D-04 650.00 * * 2.6086D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 11 = 6.5660D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 34.435 0.000 22.906 42.659 390.000 0.000 0.000 35.958 0.000 22.133 41.909 400.000 0.000 0.000 35.803 0.000 21.882 42.315 410.000 0.000 0.000 33.969 0.000 22.161 43.869 420.000 0.000 0.000 31.739 0.000 22.579 45.681 430.000 0.000 0.000 30.325 0.000 22.842 46.833 440.000 0.000 0.000 29.432 0.000 23.024 47.544 450.000 0.000 0.000 29.532 0.000 22.836 47.632 460.000 0.000 0.000 31.364 0.000 22.171 46.465 470.000 0.000 0.000 34.588 0.000 21.194 44.218 480.000 0.000 0.000 38.457 0.000 20.084 41.459 490.000 0.000 0.000 42.804 0.000 18.858 38.337 500.000 0.000 0.000 47.971 0.000 17.418 34.611 510.000 0.000 0.000 53.803 0.000 15.734 30.464 520.000 0.000 0.000 59.811 0.000 13.869 26.320 530.000 0.000 0.000 65.807 0.000 11.940 22.253 540.000 0.000 0.000 72.620 0.000 9.900 17.479 550.000 0.000 0.000 79.756 0.000 7.920 12.324 560.000 0.000 0.000 85.195 0.000 6.419 8.386 570.000 0.000 0.000 87.073 0.000 5.632 7.295 580.000 0.000 0.000 84.447 0.000 5.585 9.968 590.000 0.000 0.000 76.931 0.000 6.001 17.068 600.000 0.000 0.000 67.894 0.000 6.661 25.445 610.000 0.000 0.000 59.921 0.000 7.478 32.601 620.000 0.000 0.000 54.699 0.000 8.614 36.687 630.000 0.000 0.000 52.773 0.000 9.898 37.329 640.000 0.000 0.000 51.654 0.000 12.104 36.242 650.000 0.000 0.000 49.441 0.000 14.481 36.077 1 COMPARISON SPECTRA NUMBER 12 RESIDUAL 380.00 * 1L 2 S *-9.4897D-04 390.00 * 1 L 2 S *-8.6537D-04 400.00 * 1 L 2 S *-8.6296D-04 410.00 * 1 L 2 S *-1.0472D-03 420.00 * 1L 2 S *-1.3051D-03 430.00 * + * + + + + + S + + + *-1.6854D-03 440.00 * L1 2 S *-5.0296D-04 450.00 * L1 2 S *-1.4053D-03 460.00 * 1L 2 S *-1.0508D-03 470.00 * 1 L 2 S *-7.5149D-04 480.00 * 1 L 2 S *-7.3360D-05 490.00 * 1 L 2 S * 4.0785D-04 500.00 * 1 2 L S * 6.7185D-04 510.00 * 1 2 L S * 1.4616D-03 520.00 * 1 2 L S * 1.0879D-03 530.00 * 1 +2 + L + + S + + + + + * 1.5072D-03 540.00 * 1 2 L S * 1.5288D-03 550.00 * 1 2 L S * 1.2637D-03 560.00 *12 L S * 8.1533D-04 570.00 ** L S * 7.2250D-05 580.00 *2 L S *-6.2908D-04 590.00 * L S *-1.0009D-03 600.00 *LS *-1.2444D-03 610.00 *S *-1.2547D-03 620.00 * *-1.2281D-03 630.00 * + + + + + + + + + *-1.3316D-03 640.00 * *-1.2999D-03 650.00 * *-1.3872D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 12 = 1.1463D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 29.665 0.000 26.696 43.639 390.000 0.000 0.000 31.088 0.000 25.887 43.024 400.000 0.000 0.000 30.957 0.000 25.596 43.446 410.000 0.000 0.000 29.274 0.000 25.836 44.890 420.000 0.000 0.000 27.237 0.000 26.213 46.549 430.000 0.000 0.000 25.955 0.000 26.448 47.596 440.000 0.000 0.000 25.148 0.000 26.614 48.238 450.000 0.000 0.000 25.245 0.000 26.408 48.347 460.000 0.000 0.000 26.915 0.000 25.739 47.347 470.000 0.000 0.000 29.878 0.000 24.767 45.355 480.000 0.000 0.000 33.483 0.000 23.656 42.861 490.000 0.000 0.000 37.601 0.000 22.411 39.989 500.000 0.000 0.000 42.591 0.000 20.920 36.489 510.000 0.000 0.000 48.357 0.000 19.131 32.512 520.000 0.000 0.000 54.460 0.000 17.083 28.457 530.000 0.000 0.000 60.717 0.000 14.903 24.380 540.000 0.000 0.000 68.016 0.000 12.544 19.439 550.000 0.000 0.000 75.883 0.000 10.195 13.923 560.000 0.000 0.000 82.047 0.000 8.363 9.590 570.000 0.000 0.000 84.247 0.000 7.371 8.382 580.000 0.000 0.000 81.325 0.000 7.276 11.399 590.000 0.000 0.000 73.047 0.000 7.709 19.244 600.000 0.000 0.000 63.382 0.000 8.412 28.206 610.000 0.000 0.000 55.100 0.000 9.303 35.597 620.000 0.000 0.000 49.765 0.000 10.602 39.633 630.000 0.000 0.000 47.764 0.000 12.119 40.117 640.000 0.000 0.000 46.508 0.000 14.744 38.748 650.000 0.000 0.000 44.195 0.000 17.512 38.293 1 COMPARISON SPECTRA NUMBER 13 RESIDUAL 380.00 * L 1 2 S * 6.7428D-04 390.00 * L 1 2 S * 5.9165D-04 400.00 * L 1 2 S * 5.9069D-04 410.00 * L 1 2 S * 7.0740D-04 420.00 * L 1 2 ET * 1.0629D-03 430.00 * + L +1 + + + + S + + + * 1.7647D-03 440.00 * L 1 2 ET * 2.3941D-03 450.00 * L 1 2 ET * 2.5289D-03 460.00 * L 1 2 S * 2.3290D-03 470.00 * L 1 2 S * 2.6075D-03 480.00 * L 1 2 S * 2.9217D-03 490.00 * 1 L 2 S * 2.4662D-03 500.00 * 1 L2 S * 2.3251D-03 510.00 * 1 2 L S * 1.3266D-03 520.00 * 1 2 L S * 1.0715D-03 530.00 * 1 +2 + L + + S + + + + + * 1.2930D-03 540.00 * 1 2 L S * 1.0975D-03 550.00 * 12 L S * 3.4352D-04 560.00 * * L S * 6.9373D-05 570.00 ** L S *-2.9138D-04 580.00 *2 L S *-1.4070D-04 590.00 * L S * 1.0023D-04 600.00 *LS * 1.5766D-04 610.00 *S * 2.2232D-04 620.00 * * 3.9270D-04 630.00 * + + + + + + + + + * 4.7847D-04 640.00 * * 4.5486D-04 650.00 * * 4.4264D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 13 = 1.4827D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 23.556 0.000 32.795 43.649 390.000 0.000 0.000 24.805 0.000 31.954 43.241 400.000 0.000 0.000 24.710 0.000 31.608 43.682 410.000 0.000 0.000 23.272 0.000 31.775 44.953 420.000 0.000 0.000 21.544 0.000 32.077 46.379 430.000 0.000 0.000 20.466 0.000 32.262 47.272 440.000 0.000 0.000 19.789 0.000 32.398 47.813 450.000 0.000 0.000 19.878 0.000 32.169 47.953 460.000 0.000 0.000 21.298 0.000 31.509 47.193 470.000 0.000 0.000 23.840 0.000 30.573 45.586 480.000 0.000 0.000 26.988 0.000 29.497 43.515 490.000 0.000 0.000 30.659 0.000 28.269 41.071 500.000 0.000 0.000 35.223 0.000 26.766 38.011 510.000 0.000 0.000 40.669 0.000 24.890 34.441 520.000 0.000 0.000 46.653 0.000 22.640 30.707 530.000 0.000 0.000 53.036 0.000 20.140 26.824 540.000 0.000 0.000 60.778 0.000 17.341 21.880 550.000 0.000 0.000 69.495 0.000 14.444 16.061 560.000 0.000 0.000 76.633 0.000 12.084 11.282 570.000 0.000 0.000 79.323 0.000 10.737 9.940 580.000 0.000 0.000 76.047 0.000 10.526 13.426 590.000 0.000 0.000 66.885 0.000 10.920 22.195 600.000 0.000 0.000 56.629 0.000 11.627 31.744 610.000 0.000 0.000 48.194 0.000 12.588 39.218 620.000 0.000 0.000 42.868 0.000 14.128 43.004 630.000 0.000 0.000 40.808 0.000 16.018 43.174 640.000 0.000 0.000 39.372 0.000 19.309 41.319 650.000 0.000 0.000 36.977 0.000 22.667 40.356 1 COMPARISON SPECTRA NUMBER 14 RESIDUAL 380.00 * L 12 S *-2.3269D-04 390.00 * L 1 2 S *-2.9697D-04 400.00 * L 1 2 S *-2.9812D-04 410.00 * L 1 2 S *-2.7248D-04 420.00 * L 1 2 S *-4.5909D-05 430.00 * + + 1 + + + + ET + + + * 1.1513D-03 440.00 * L 1 2 S * 1.1996D-03 450.00 * L 1 2 S * 1.5758D-03 460.00 * L 1 2 S * 1.6472D-03 470.00 * L 1 2 S * 2.4022D-03 480.00 * L 1 2 S * 3.0877D-03 490.00 * L 1 2 S * 2.8849D-03 500.00 * L 1 2 S * 2.6797D-03 510.00 * 1 * S * 1.6321D-03 520.00 * 12 L ET * 1.9828D-03 530.00 * +2 L + + S+ + + + + + * 2.1710D-03 540.00 * * L S * 2.0061D-03 550.00 * * L S * 1.0573D-03 560.00 * * L S * 2.7524D-04 570.00 ** L S *-3.0909D-04 580.00 ** L S *-2.2356D-04 590.00 * LS * 1.0939D-05 600.00 *LS *-2.9502D-05 610.00 *S *-3.2325D-05 620.00 * * 2.1560D-05 630.00 * + + + + + + + + + *-9.4032D-06 640.00 * * 1.3807D-05 650.00 * * 7.5697D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 14 = 1.4644D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 18.592 0.000 39.264 42.145 390.000 0.000 0.000 19.659 0.000 38.417 41.925 400.000 0.000 0.000 19.596 0.000 38.024 42.380 410.000 0.000 0.000 18.402 0.000 38.114 43.485 420.000 0.000 0.000 16.972 0.000 38.332 44.697 430.000 0.000 0.000 16.084 0.000 38.464 45.452 440.000 0.000 0.000 15.530 0.000 38.568 45.903 450.000 0.000 0.000 15.610 0.000 38.321 46.069 460.000 0.000 0.000 16.792 0.000 37.686 45.521 470.000 0.000 0.000 18.923 0.000 36.812 44.266 480.000 0.000 0.000 21.595 0.000 35.806 42.599 490.000 0.000 0.000 24.767 0.000 34.643 40.590 500.000 0.000 0.000 28.794 0.000 33.192 38.014 510.000 0.000 0.000 33.733 0.000 31.318 34.949 520.000 0.000 0.000 39.349 0.000 28.967 31.685 530.000 0.000 0.000 45.562 0.000 26.246 28.192 540.000 0.000 0.000 53.383 0.000 23.105 23.511 550.000 0.000 0.000 62.578 0.000 19.730 17.693 560.000 0.000 0.000 70.456 0.000 16.854 12.690 570.000 0.000 0.000 73.603 0.000 15.113 11.284 580.000 0.000 0.000 70.128 0.000 14.725 15.147 590.000 0.000 0.000 60.473 0.000 14.977 24.550 600.000 0.000 0.000 50.069 0.000 15.595 34.336 610.000 0.000 0.000 41.810 0.000 16.566 41.624 620.000 0.000 0.000 36.667 0.000 18.332 45.001 630.000 0.000 0.000 34.605 0.000 20.605 44.790 640.000 0.000 0.000 33.027 0.000 24.571 42.402 650.000 0.000 0.000 30.627 0.000 28.480 40.893 1 COMPARISON SPECTRA NUMBER 15 RESIDUAL 380.00 * L 2 1 S * 4.9386D-04 390.00 * L 2 1 S * 1.2959D-04 400.00 * L 2 1 S * 1.2780D-04 410.00 * L 2 1 S * 4.6102D-04 420.00 * L 2 1 S * 1.0715D-03 430.00 * L + + 2 + 1 + + + S + + + * 2.6055D-03 440.00 * L 2 1 ET * 2.7554D-03 450.00 * L 2 1 S * 3.0182D-03 460.00 * L 2 1 S * 3.4913D-03 470.00 * L 2 1 ET * 4.0039D-03 480.00 * L 2 1 S * 4.1966D-03 490.00 * L 2 1 ET * 3.4059D-03 500.00 * L 2 1 S * 2.6165D-03 510.00 * L 2 1 S * 1.1334D-03 520.00 * * 1 S * 1.2269D-03 530.00 * + * + + ET + + + + + + * 1.3379D-03 540.00 * 2 1 L S * 8.2261D-04 550.00 * 2 1 L S *-1.1201D-04 560.00 * 21 L S *-9.0454D-04 570.00 *21 L S *-1.0264D-03 580.00 *1 L S *-2.4543D-04 590.00 *L S * 2.6756D-04 600.00 *S * 5.2980D-04 610.00 *S * 6.3134D-04 620.00 * * 5.9292D-04 630.00 * + + + + + + + + + * 6.2082D-04 640.00 * * 5.3660D-04 650.00 * * 5.9315D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 15 = 1.9487D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 13.509 0.000 48.087 38.405 390.000 0.000 0.000 14.350 0.000 47.268 38.382 400.000 0.000 0.000 14.321 0.000 46.837 38.842 410.000 0.000 0.000 13.414 0.000 46.831 39.755 420.000 0.000 0.000 12.331 0.000 46.942 40.727 430.000 0.000 0.000 11.662 0.000 47.007 41.331 440.000 0.000 0.000 11.245 0.000 47.071 41.684 450.000 0.000 0.000 11.313 0.000 46.813 41.873 460.000 0.000 0.000 12.221 0.000 46.230 41.549 470.000 0.000 0.000 13.864 0.000 45.461 40.675 480.000 0.000 0.000 15.952 0.000 44.582 39.465 490.000 0.000 0.000 18.474 0.000 43.555 37.971 500.000 0.000 0.000 21.745 0.000 42.250 36.004 510.000 0.000 0.000 25.878 0.000 40.497 33.625 520.000 0.000 0.000 30.763 0.000 38.171 31.066 530.000 0.000 0.000 36.404 0.000 35.346 28.250 540.000 0.000 0.000 43.823 0.000 31.971 24.206 550.000 0.000 0.000 53.022 0.000 28.177 18.801 560.000 0.000 0.000 61.384 0.000 24.750 13.866 570.000 0.000 0.000 65.004 0.000 22.498 12.498 580.000 0.000 0.000 61.546 0.000 21.782 16.672 590.000 0.000 0.000 51.905 0.000 21.668 26.427 600.000 0.000 0.000 41.928 0.000 22.012 36.060 610.000 0.000 0.000 34.289 0.000 22.900 42.811 620.000 0.000 0.000 29.569 0.000 24.918 45.512 630.000 0.000 0.000 27.572 0.000 27.672 44.756 640.000 0.000 0.000 25.879 0.000 32.452 41.669 650.000 0.000 0.000 23.574 0.000 36.950 39.476 1 COMPARISON SPECTRA NUMBER 16 RESIDUAL 380.00 * L 2 1 S *-1.2796D-03 390.00 * L 2 1 S *-1.3821D-03 400.00 * L 2 1 S *-1.5470D-03 410.00 * L 2 1 S *-1.2970D-03 420.00 * L 2 1 S *-6.7187D-04 430.00 * L + + 2 + + + + + + + * 5.7397D-04 440.00 * L 2 1 S * 7.3727D-04 450.00 * L 2 1 S * 1.1107D-03 460.00 * L 2 1 S * 1.9963D-03 470.00 * L 2 1 ET * 2.3209D-03 480.00 * L 2 1 S * 2.3667D-03 490.00 * L 2 1 S * 1.7558D-03 500.00 * L 2 1 S * 1.0684D-03 510.00 * L 2 1 S * 1.2901D-05 520.00 * L 2 1 S * 3.3317D-04 530.00 * *+ 1 + + S + + + + + + * 4.4783D-04 540.00 * 2 L 1 S * 6.0228D-05 550.00 * 2 * TE *-7.5880D-04 560.00 *2 1 L S *-1.6253D-03 570.00 *21 L S *-1.4935D-03 580.00 *1L S *-1.0957D-03 590.00 *LTE *-6.3832D-04 600.00 *S *-4.2633D-04 610.00 *E *-4.1666D-04 620.00 * *-6.2287D-04 630.00 * + + + + + + + + + *-6.9599D-04 640.00 * *-7.5871D-04 650.00 * *-7.9607D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 16 = 1.2277D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 9.121 0.000 58.575 32.304 390.000 0.000 0.000 9.733 0.000 57.837 32.430 400.000 0.000 0.000 9.728 0.000 57.401 32.871 410.000 0.000 0.000 9.099 0.000 57.308 33.594 420.000 0.000 0.000 8.345 0.000 57.316 34.339 430.000 0.000 0.000 7.882 0.000 57.318 34.800 440.000 0.000 0.000 7.593 0.000 57.342 35.065 450.000 0.000 0.000 7.647 0.000 57.090 35.263 460.000 0.000 0.000 8.292 0.000 56.588 35.120 470.000 0.000 0.000 9.460 0.000 55.964 34.576 480.000 0.000 0.000 10.960 0.000 55.261 33.779 490.000 0.000 0.000 12.798 0.000 54.433 32.769 500.000 0.000 0.000 15.225 0.000 53.370 31.405 510.000 0.000 0.000 18.376 0.000 51.879 29.746 520.000 0.000 0.000 22.239 0.000 49.783 27.978 530.000 0.000 0.000 26.893 0.000 47.108 25.999 540.000 0.000 0.000 33.286 0.000 43.810 22.905 550.000 0.000 0.000 41.658 0.000 39.940 18.402 560.000 0.000 0.000 49.780 0.000 36.211 14.009 570.000 0.000 0.000 53.650 0.000 33.499 12.851 580.000 0.000 0.000 50.608 0.000 32.314 17.079 590.000 0.000 0.000 41.886 0.000 31.546 26.568 600.000 0.000 0.000 33.128 0.000 31.377 35.495 610.000 0.000 0.000 26.593 0.000 32.042 41.365 620.000 0.000 0.000 22.533 0.000 34.259 43.208 630.000 0.000 0.000 20.691 0.000 37.466 41.843 640.000 0.000 0.000 18.982 0.000 42.943 38.076 650.000 0.000 0.000 16.909 0.000 47.816 35.275 1 COMPARISON SPECTRA NUMBER 17 RESIDUAL 380.00 * L 2 1 S *-1.0564D-03 390.00 * L 2 1 S *-9.6945D-04 400.00 * L 2 1 S *-8.8063D-04 410.00 * L 2 1 S *-8.2764D-04 420.00 * L 2 1 S *-5.3477D-04 430.00 * L + 2 + + + 1+ + +S + + *-5.9490D-05 440.00 * L 2 1 S * 5.6080D-06 450.00 * L 2 1 S * 3.8446D-04 460.00 * L 2 1 S * 1.2170D-03 470.00 * L 2 1 S * 1.4579D-03 480.00 * L 2 1 S * 1.3120D-03 490.00 * L 2 1 S * 1.1941D-03 500.00 * L 2 1 S * 8.7563D-04 510.00 * L 2 1 S * 5.8409D-04 520.00 * L 2 1 S * 8.9876D-04 530.00 * L2 + + + S + + + + + + * 1.3429D-03 540.00 * 2L 1 S * 1.0265D-03 550.00 * 2 L 1 S * 7.1367D-04 560.00 *2 L 1 S * 1.5559D-04 570.00 * L1 S * 3.2474D-04 580.00 ** S * 5.0886D-04 590.00 *1S * 7.2450D-04 600.00 *S * 7.0352D-04 610.00 * * 6.6779D-04 620.00 * * 4.9428D-04 630.00 * + + + + + + + + + * 5.5028D-04 640.00 * * 4.3281D-04 650.00 * * 5.1038D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 17 = 8.5122D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 5.524 0.000 70.455 24.021 390.000 0.000 0.000 5.919 0.000 69.864 24.217 400.000 0.000 0.000 5.928 0.000 69.476 24.596 410.000 0.000 0.000 5.542 0.000 69.332 25.125 420.000 0.000 0.000 5.078 0.000 69.267 25.655 430.000 0.000 0.000 4.793 0.000 69.224 25.983 440.000 0.000 0.000 4.615 0.000 69.218 26.167 450.000 0.000 0.000 4.654 0.000 68.999 26.347 460.000 0.000 0.000 5.062 0.000 68.613 26.325 470.000 0.000 0.000 5.801 0.000 68.164 26.035 480.000 0.000 0.000 6.757 0.000 67.670 25.572 490.000 0.000 0.000 7.942 0.000 67.090 24.968 500.000 0.000 0.000 9.528 0.000 66.339 24.133 510.000 0.000 0.000 11.635 0.000 65.240 23.125 520.000 0.000 0.000 14.304 0.000 63.599 22.097 530.000 0.000 0.000 17.649 0.000 61.402 20.950 540.000 0.000 0.000 22.426 0.000 58.625 18.948 550.000 0.000 0.000 29.014 0.000 55.249 15.737 560.000 0.000 0.000 35.838 0.000 51.778 12.383 570.000 0.000 0.000 39.459 0.000 48.936 11.605 580.000 0.000 0.000 37.278 0.000 47.275 15.447 590.000 0.000 0.000 30.538 0.000 45.680 23.783 600.000 0.000 0.000 23.828 0.000 44.825 31.348 610.000 0.000 0.000 18.857 0.000 45.128 36.015 620.000 0.000 0.000 15.688 0.000 47.374 36.937 630.000 0.000 0.000 14.125 0.000 50.800 35.074 640.000 0.000 0.000 12.569 0.000 56.475 30.956 650.000 0.000 0.000 10.896 0.000 61.195 27.909 1 COMPARISON SPECTRA NUMBER 18 RESIDUAL 380.00 *L 2 1 S *-5.0704D-04 390.00 *L 2 1 S *-3.9391D-04 400.00 *L 2 1 S *-4.5362D-04 410.00 *L 2 1 S *-4.5694D-04 420.00 *L 2 1 S *-5.7034D-04 430.00 *L + 2 + + + + 1 + + S + + *-8.7981D-04 440.00 * L 2 1 S *-9.5734D-04 450.00 * L 2 1 TE *-8.5119D-04 460.00 * L 2 1 TE *-7.0526D-04 470.00 * L 2 1 S *-6.1010D-04 480.00 * L 2 1 S *-8.4221D-04 490.00 * L 2 1 S *-7.8463D-04 500.00 * L 2 1 S *-6.7530D-04 510.00 * L 2 1 S *-4.1533D-04 520.00 * L 2 1 S *-1.1785D-04 530.00 * L2 + + 1 +S + + + + + + * 9.9827D-06 540.00 * * 1 S * 1.6862D-04 550.00 *2L 1 S * 2.2399D-04 560.00 * L 1 S * 2.6209D-04 570.00 *L 1 ET * 4.8171D-04 580.00 * 1S * 5.2353D-04 590.00 *1S * 5.1264D-04 600.00 *S * 5.1069D-04 610.00 * * 4.2892D-04 620.00 * * 4.3127D-04 630.00 * + + + + + + + + + * 4.5643D-04 640.00 * * 4.5451D-04 650.00 * * 3.3148D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 18 = 5.7097D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 3.122 0.000 81.024 15.854 390.000 0.000 0.000 3.356 0.000 80.608 16.036 400.000 0.000 0.000 3.368 0.000 80.314 16.318 410.000 0.000 0.000 3.150 0.000 80.175 16.675 420.000 0.000 0.000 2.885 0.000 80.090 17.025 430.000 0.000 0.000 2.723 0.000 80.036 17.241 440.000 0.000 0.000 2.621 0.000 80.017 17.361 450.000 0.000 0.000 2.647 0.000 79.853 17.500 460.000 0.000 0.000 2.885 0.000 79.589 17.525 470.000 0.000 0.000 3.317 0.000 79.300 17.383 480.000 0.000 0.000 3.876 0.000 78.992 17.132 490.000 0.000 0.000 4.574 0.000 78.631 16.795 500.000 0.000 0.000 5.517 0.000 78.164 16.319 510.000 0.000 0.000 6.788 0.000 77.455 15.757 520.000 0.000 0.000 8.438 0.000 76.340 15.222 530.000 0.000 0.000 10.564 0.000 74.791 14.645 540.000 0.000 0.000 13.687 0.000 72.807 13.506 550.000 0.000 0.000 18.154 0.000 70.346 11.500 560.000 0.000 0.000 23.023 0.000 67.687 9.291 570.000 0.000 0.000 25.859 0.000 65.259 8.882 580.000 0.000 0.000 24.603 0.000 63.491 11.906 590.000 0.000 0.000 20.188 0.000 61.450 18.362 600.000 0.000 0.000 15.712 0.000 60.147 24.141 610.000 0.000 0.000 12.345 0.000 60.119 27.536 620.000 0.000 0.000 10.107 0.000 62.103 27.790 630.000 0.000 0.000 8.914 0.000 65.236 25.850 640.000 0.000 0.000 7.680 0.000 70.227 22.093 650.000 0.000 0.000 6.485 0.000 74.115 19.400 1 COMPARISON SPECTRA NUMBER 19 RESIDUAL 380.00 * 2 1 S * 3.2885D-04 390.00 * 2 1 S * 3.5381D-04 400.00 * 2 1 S * 2.0657D-04 410.00 * 2 1 S * 1.2099D-04 420.00 * 2 1 S *-1.7527D-04 430.00 * 2 + + + + + + 1 + S + + *-7.6310D-04 440.00 *L 2 1 S *-1.0342D-03 450.00 *L 2 1 S *-1.1627D-03 460.00 *L 2 1 S *-1.6435D-03 470.00 *L 2 1 S *-2.0804D-03 480.00 *L 2 1 S *-2.1311D-03 490.00 *L 2 1 S *-1.7760D-03 500.00 *L 2 1 S *-1.4621D-03 510.00 *L 2 1 S *-8.8933D-04 520.00 *L 2 1 S *-1.1299D-03 530.00 *L2 + + 1 + + + + + + + *-1.2979D-03 540.00 ** 1 S *-1.0743D-03 550.00 *L 1 S *-4.5700D-04 560.00 *L 1S * 1.0100D-04 570.00 * 1S * 2.0564D-04 580.00 * 1S * 4.8007D-05 590.00 *S *-1.7682D-04 600.00 *S *-2.0013D-04 610.00 * *-2.3351D-04 620.00 * *-1.9775D-04 630.00 * + + + + + + + + + *-1.6919D-04 640.00 * *-9.1473D-05 650.00 * *-3.2519D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 19 = 9.9152D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 1.512 0.000 89.874 8.614 390.000 0.000 0.000 1.629 0.000 89.635 8.735 400.000 0.000 0.000 1.638 0.000 89.459 8.904 410.000 0.000 0.000 1.533 0.000 89.363 9.105 420.000 0.000 0.000 1.404 0.000 89.297 9.298 430.000 0.000 0.000 1.326 0.000 89.256 9.419 440.000 0.000 0.000 1.276 0.000 89.239 9.484 450.000 0.000 0.000 1.290 0.000 89.141 9.569 460.000 0.000 0.000 1.409 0.000 88.992 9.599 470.000 0.000 0.000 1.622 0.000 88.838 9.539 480.000 0.000 0.000 1.900 0.000 88.679 9.421 490.000 0.000 0.000 2.247 0.000 88.494 9.259 500.000 0.000 0.000 2.720 0.000 88.254 9.026 510.000 0.000 0.000 3.362 0.000 87.880 8.757 520.000 0.000 0.000 4.211 0.000 87.265 8.524 530.000 0.000 0.000 5.327 0.000 86.387 8.286 540.000 0.000 0.000 6.997 0.000 85.256 7.747 550.000 0.000 0.000 9.446 0.000 83.840 6.714 560.000 0.000 0.000 12.215 0.000 82.255 5.530 570.000 0.000 0.000 13.955 0.000 80.667 5.378 580.000 0.000 0.000 13.416 0.000 79.300 7.284 590.000 0.000 0.000 11.120 0.000 77.531 11.348 600.000 0.000 0.000 8.701 0.000 76.298 15.001 610.000 0.000 0.000 6.823 0.000 76.103 17.075 620.000 0.000 0.000 5.507 0.000 77.504 16.989 630.000 0.000 0.000 4.758 0.000 79.760 15.482 640.000 0.000 0.000 3.973 0.000 83.205 12.822 650.000 0.000 0.000 3.275 0.000 85.733 10.993 1 COMPARISON SPECTRA NUMBER 20 RESIDUAL 380.00 * 2 1 S * 1.2614D-03 390.00 * 2 1 ET * 1.2735D-03 400.00 * 2 1 S * 1.4763D-03 410.00 * 2 1 S * 1.2952D-03 420.00 * 2 1 S * 8.8678D-04 430.00 * 2 + + + + + + 1 + S + + * 2.1683D-06 440.00 * 2 1 S *-1.4871D-04 450.00 * 2 1 S *-6.9206D-04 460.00 * 2 1 S *-1.4228D-03 470.00 * 2 1 S *-1.7875D-03 480.00 * 2 1 S *-1.8604D-03 490.00 *L 2 1 TE *-1.5372D-03 500.00 *L 2 1 S *-1.0684D-03 510.00 *L 2 1 S *-4.2278D-04 520.00 *L2 1 S *-6.9105D-04 530.00 ** + + 1 + + + + + + + *-1.1618D-03 540.00 *2 1 S *-8.8844D-04 550.00 * 1S *-2.7250D-04 560.00 * 1S * 4.7219D-04 570.00 * 1S * 3.2694D-04 580.00 * 1S *-6.3918D-05 590.00 *S *-4.4168D-04 600.00 *S *-5.3915D-04 610.00 * *-4.7052D-04 620.00 * *-3.3677D-04 630.00 * + + + + + + + + + *-3.9311D-04 640.00 * *-3.4674D-04 650.00 * *-3.5663D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 20 = 9.7997D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 0.972 0.000 93.259 5.769 390.000 0.000 0.000 1.048 0.000 93.096 5.855 400.000 0.000 0.000 1.054 0.000 92.973 5.972 410.000 0.000 0.000 0.987 0.000 92.904 6.109 420.000 0.000 0.000 0.905 0.000 92.855 6.240 430.000 0.000 0.000 0.854 0.000 92.824 6.322 440.000 0.000 0.000 0.822 0.000 92.811 6.366 450.000 0.000 0.000 0.831 0.000 92.743 6.426 460.000 0.000 0.000 0.908 0.000 92.642 6.449 470.000 0.000 0.000 1.047 0.000 92.540 6.413 480.000 0.000 0.000 1.227 0.000 92.435 6.338 490.000 0.000 0.000 1.452 0.000 92.314 6.234 500.000 0.000 0.000 1.759 0.000 92.158 6.083 510.000 0.000 0.000 2.178 0.000 91.910 5.911 520.000 0.000 0.000 2.735 0.000 91.497 5.768 530.000 0.000 0.000 3.472 0.000 90.900 5.627 540.000 0.000 0.000 4.582 0.000 90.132 5.286 550.000 0.000 0.000 6.223 0.000 89.168 4.609 560.000 0.000 0.000 8.102 0.000 88.076 3.822 570.000 0.000 0.000 9.317 0.000 86.942 3.741 580.000 0.000 0.000 9.002 0.000 85.905 5.093 590.000 0.000 0.000 7.508 0.000 84.509 7.984 600.000 0.000 0.000 5.899 0.000 83.505 10.596 610.000 0.000 0.000 4.626 0.000 83.310 12.064 620.000 0.000 0.000 3.712 0.000 84.354 11.934 630.000 0.000 0.000 3.179 0.000 86.042 10.779 640.000 0.000 0.000 2.620 0.000 88.571 8.809 650.000 0.000 0.000 2.139 0.000 90.382 7.479