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 NAFTYLAZOXINU Zn-solí Jindøich Èapek METAL1 METAL2 LIGAND1 LIGAND2 PROTON HYDROXO ******** ******** ********* ********* ******** ********* ZN ABSENT NAFT ABSENT ABSENT ABSENT SPECIES FORMULA LOG BETA F OR V MOL.ABS. 1 ZN(1)NAFT(1).................. 7.0000 VARY VARY 2 ZN(1)NAFT(2).................. 12.6000 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... NAFT 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 14 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 0.6239 0.6189 0.6384 0.6695 0.6984 0.7275 0.7653 0.8296 0.9174 1.0032 1.0854 1.1495 1.1262 1.0058 0.8741 0.7983 0.7178 0.5478 0.3331 0.1735 0.0825 0.0383 0.0185 0.0099 0.0059 0.0038 0.0026 0.0019 2 0.6094 0.6224 0.6604 0.7090 0.7522 0.7862 0.8140 0.8541 0.9093 0.9616 1.0058 1.0343 0.9942 0.8779 0.7539 0.6717 0.5879 0.4382 0.2624 0.1365 0.0662 0.0322 0.0166 0.0095 0.0059 0.0039 0.0027 0.0020 3 0.6009 0.6197 0.6638 0.7187 0.7674 0.8023 0.8252 0.8546 0.8954 0.9326 0.9617 0.9755 0.9306 0.8200 0.6994 0.6162 0.5317 0.3911 0.2320 0.1200 0.0586 0.0290 0.0154 0.0090 0.0059 0.0041 0.0029 0.0022 4 0.5922 0.6148 0.6635 0.7232 0.7761 0.8114 0.8302 0.8510 0.8806 0.9047 0.9220 0.9250 0.8776 0.7717 0.6546 0.5707 0.4859 0.3529 0.2072 0.1064 0.0519 0.0259 0.0140 0.0084 0.0056 0.0039 0.0028 0.0021 5 0.5714 0.6155 0.6878 0.7719 0.8459 0.8871 0.8905 0.8764 0.8588 0.8339 0.7957 0.7421 0.6636 0.5584 0.4485 0.3571 0.2744 0.1862 0.1075 0.0581 0.0329 0.0209 0.0150 0.0119 0.0101 0.0089 0.0080 0.0073 6 0.5697 0.6211 0.7009 0.7919 0.8713 0.9149 0.9162 0.8970 0.8727 0.8389 0.7885 0.7187 0.6260 0.5130 0.3988 0.3033 0.2218 0.1454 0.0824 0.0440 0.0243 0.0146 0.0098 0.0070 0.0054 0.0041 0.0032 0.0025 7 0.5752 0.6332 0.7195 0.8162 0.8994 0.9468 0.9481 0.9251 0.8967 0.8587 0.8001 0.7175 0.6115 0.4894 0.3698 0.2701 0.1896 0.1211 0.0687 0.0375 0.0213 0.0132 0.0090 0.0066 0.0050 0.0038 0.0029 0.0023 8 0.5828 0.6477 0.7410 0.8432 0.9303 0.9819 0.9832 0.9590 0.9282 0.8856 0.8206 0.7262 0.6067 0.4743 0.3478 0.2441 0.1642 0.1021 0.0583 0.0326 0.0194 0.0125 0.0089 0.0067 0.0053 0.0042 0.0035 0.0028 9 0.5903 0.6602 0.7586 0.8646 0.9547 1.0088 1.0103 0.9859 0.9555 0.9107 0.8415 0.7393 0.6101 0.4693 0.3370 0.2301 0.1505 0.0917 0.0523 0.0295 0.0175 0.0113 0.0080 0.0060 0.0047 0.0037 0.0029 0.0023 10 0.5975 0.6726 0.7761 0.8859 0.9792 1.0355 1.0370 1.0120 0.9820 0.9359 0.8616 0.7521 0.6134 0.4644 0.3264 0.2166 0.1370 0.0815 0.0461 0.0260 0.0154 0.0099 0.0069 0.0051 0.0039 0.0029 0.0022 0.0017 11 0.6052 0.6849 0.7928 0.9054 1.0015 1.0595 1.0613 1.0358 1.0058 0.9595 0.8810 0.7658 0.6191 0.4632 0.3203 0.2078 0.1284 0.0753 0.0428 0.0246 0.0150 0.0100 0.0073 0.0057 0.0046 0.0037 0.0031 0.0025 12 0.6093 0.6917 0.8025 0.9176 1.0154 1.0748 1.0766 1.0511 1.0211 0.9745 0.8936 0.7741 0.6221 0.4613 0.3151 0.2010 0.1216 0.0700 0.0393 0.0223 0.0134 0.0088 0.0062 0.0047 0.0036 0.0028 0.0022 0.0017 13 0.6129 0.6975 0.8107 0.9271 1.0264 1.0865 1.0882 1.0627 1.0330 0.9861 0.9036 0.7809 0.6252 0.4609 0.3120 0.1968 0.1174 0.0670 0.0374 0.0213 0.0128 0.0085 0.0060 0.0045 0.0036 0.0028 0.0022 0.0018 14 0.6151 0.7016 0.8166 0.9342 1.0344 1.0954 1.0969 1.0714 1.0418 0.9945 0.9107 0.7856 0.6268 0.4597 0.3091 0.1929 0.1138 0.0644 0.0359 0.0205 0.0124 0.0081 0.0059 0.0044 0.0035 0.0027 0.0022 0.0018 TRACE= 10.375322 FOR SECOND MOMENT OF ABSORBANCE MATRIX (SQUARE MATRIX) OF N= 28 COLUMNS AND 14 ROWS I(RANK) EIGENVALUE SUM OF EIGENV. TRACE MINUS SUM OF E. DEGREE OF FR. RESID.STAND.DEV. 1 10.091855 10.091855 0.283467 27 0.102464 2 0.282057 10.373912 0.001410 26 0.007364 3 0.001387 10.375299 0.000023 25 0.000957 4 0.000016 10.375314 0.000007 24 0.000549 5 0.000006 10.375320 0.000001 23 0.000211 6 0.000001 10.375321 0.000000 22 0.000133 7 0.000000 10.375321 0.000000 21 0.000086 8 0.000000 10.375321 0.000000 20 0.000081 9 0.000000 10.375321 0.000000 19 0.000075 10 0.000000 10.375321 0.000000 18 0.000070 11 0.000000 10.375321 0.000000 17 0.000066 12 0.000000 10.375321 0.000000 16 0.000062 13 0.000000 10.375321 0.000000 15 0.000059 14 0.000000 10.375321 0.000000 14 0.000057 15 0.000000 10.375321 0.000000 13 0.000054 16 0.000000 10.375321 0.000000 12 0.000052 17 0.000000 10.375321 0.000000 11 0.000050 18 0.000000 10.375321 0.000000 10 0.000047 19 0.000000 10.375321 0.000000 9 0.000045 20 0.000000 10.375321 0.000000 8 0.000042 21 0.000000 10.375321 0.000000 7 0.000040 22 0.000000 10.375321 0.000000 6 0.000038 23 0.000000 10.375321 0.000000 5 0.000037 24 0.000000 10.375321 0.000000 4 0.000035 25 0.000000 10.375321 0.000000 3 0.000033 26 0.000000 10.375321 0.000000 2 0.000030 27 0.000000 10.375321 0.000000 1 0.000027 SEARCH OF FATAL ABSORBANCE VALUES AND FOLLOWING CORRECTIONS SOL. WAVELENGTH AND CORRECTION 1 1 -0.005 19 -0.004 4 1 0.003 19 0.003 20 0.003 5 26 -0.003 27 -0.003 28 -0.003 TRACE= 10.375169 FOR SECOND MOMENT OF ABSORBANCE MATRIX (SQUARE MATRIX) OF N= 28 COLUMNS AND 14 ROWS I(RANK) EIGENVALUE SUM OF EIGENV. TRACE MINUS SUM OF E. DEGREE OF FR. RESID.STAND.DEV. 1 10.091729 10.091729 0.283440 27 0.102459 2 0.282029 10.373758 0.001411 26 0.007367 3 0.001397 10.375155 0.000014 25 0.000743 4 0.000008 10.375164 0.000005 24 0.000470 5 0.000004 10.375168 0.000001 23 0.000252 6 0.000001 10.375169 0.000001 22 0.000181 7 0.000000 10.375169 0.000000 21 0.000119 8 0.000000 10.375169 0.000000 20 0.000100 9 0.000000 10.375169 0.000000 19 0.000086 10 0.000000 10.375169 0.000000 18 0.000079 11 0.000000 10.375169 0.000000 17 0.000074 12 0.000000 10.375169 0.000000 16 0.000069 13 0.000000 10.375169 0.000000 15 0.000066 14 0.000000 10.375169 0.000000 14 0.000063 15 0.000000 10.375169 0.000000 13 0.000059 16 0.000000 10.375169 0.000000 12 0.000056 17 0.000000 10.375169 0.000000 11 0.000053 18 0.000000 10.375169 0.000000 10 0.000050 19 0.000000 10.375169 0.000000 9 0.000047 20 0.000000 10.375169 0.000000 8 0.000044 21 0.000000 10.375169 0.000000 7 0.000042 22 0.000000 10.375169 0.000000 6 0.000040 23 0.000000 10.375169 0.000000 5 0.000037 24 0.000000 10.375169 0.000000 4 0.000033 25 0.000000 10.375169 0.000000 3 0.000032 26 0.000000 10.375169 0.000000 2 0.000031 27 0.000000 10.375169 0.000000 1 0.000028 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 NAFTYLAZOXINU 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 2.0210D-05 0.0000D-01 3.0700D-04 0.0000D-01 4.776 0.198 15.19 0.00 0.00 0.00 0.05********** 2 5.6590D-05 0.0000D-01 3.0700D-04 0.0000D-01 4.773 0.198 5.42 0.00 0.00 0.00 0.05********** 3 7.2760D-05 0.0000D-01 3.0700D-04 0.0000D-01 4.771 0.198 4.22 0.00 0.00 0.00 0.06********** 4 8.2870D-05 0.0000D-01 3.0700D-04 0.0000D-01 4.770 0.198 3.70 0.00 0.00 0.00 0.06********** 5 1.3950D-04 0.0000D-01 3.0700D-04 0.0000D-01 4.764 0.198 2.20 0.00 0.00 0.00 0.06********** 6 1.5970D-04 0.0000D-01 3.0700D-04 0.0000D-01 4.762 0.198 1.92 0.00 0.00 0.00 0.06********** 7 1.7990D-04 0.0000D-01 3.0700D-04 0.0000D-01 4.760 0.198 1.71 0.00 0.00 0.00 0.06********** 8 2.1020D-04 0.0000D-01 3.0700D-04 0.0000D-01 4.757 0.198 1.46 0.00 0.00 0.00 0.06********** 9 2.4050D-04 0.0000D-01 3.0700D-04 0.0000D-01 4.754 0.198 1.28 0.00 0.00 0.00 0.06********** 10 2.8100D-04 0.0000D-01 3.0700D-04 0.0000D-01 4.751 0.198 1.09 0.00 0.00 0.00 0.06********** 11 3.4160D-04 0.0000D-01 3.0700D-04 0.0000D-01 4.745 0.198 0.90 0.00 0.00 0.00 0.06********** 12 4.2240D-04 0.0000D-01 3.0700D-04 0.0000D-01 4.737 0.198 0.73 0.00 0.00 0.00 0.06********** 13 5.4370D-04 0.0000D-01 3.0700D-04 0.0000D-01 4.726 0.198 0.56 0.00 0.00 0.00 0.06********** 14 7.8630D-04 0.0000D-01 3.0700D-04 0.0000D-01 4.704 0.198 0.39 0.00 0.00 0.00 0.06********** INTERMEDIATE CALCULATIONS COEFFICIENT MATRIX CC = 0.376710D-01 -0.201156D-01 CC = -0.201156D-01 0.114913D-01 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.698402D-03 DE = 0.298456D-03 CK= 0.408717D-03 DE = -0.140664D-03 BC(INVERT) = 0.406715D+03 0.711955D+03 BC(INVERT) = 0.711955D+03 0.133330D+04 CORRELATION MATRIX 0.100000D+01 0.966815D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA WITH THE INPUT#CONSTANTS IS 4.0090D-03 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 4.0031D-03 1 7.0069 0.0807 SHIFT= 0.0069 2 12.6477 0.1462 SHIFT= 0.0477 1 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.383600D-01 -0.203484D-01 CC = -0.203484D-01 0.114909D-01 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.416464D-06 DE = 0.303604D-03 CK= -0.156184D-05 DE = -0.143417D-03 BC(INVERT) = 0.429807D+03 0.761113D+03 BC(INVERT) = 0.761113D+03 0.143482D+04 CORRELATION MATRIX 0.100000D+01 0.969199D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 4.0031D-03 1 7.0056 0.0830 SHIFT= -0.0014 2 12.6452 0.1516 SHIFT= -0.0026 2 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.383722D-01 -0.203572D-01 CC = -0.203572D-01 0.114985D-01 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.843454D-07 DE = 0.303636D-03 CK= 0.152976D-06 DE = -0.143422D-03 BC(INVERT) = 0.428934D+03 0.759396D+03 BC(INVERT) = 0.759396D+03 0.143142D+04 CORRELATION MATRIX 0.100000D+01 0.969146D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 4.0031D-03 1 7.0057 0.0829 SHIFT= 0.0002 2 12.6454 0.1515 SHIFT= 0.0003 3 CYCLE(S) CALCULATED *** CONVERGENCE ACHIEVED IN 3 CYCLES *** ***************************************************************************************************************************** ABSORBANCE MATRIX FOR 14 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 0.6192 0.6189 0.6384 0.6695 0.6984 0.7275 0.7653 0.8296 0.9174 1.0032 1.0854 1.1495 1.1262 1.0058 0.8741 0.7983 0.7178 0.5478 0.3296 0.1735 0.0825 0.0383 0.0185 0.0099 0.0059 0.0038 0.0026 0.0019 2 0.6094 0.6224 0.6604 0.7090 0.7522 0.7862 0.8140 0.8541 0.9093 0.9616 1.0058 1.0343 0.9942 0.8779 0.7539 0.6717 0.5879 0.4382 0.2624 0.1365 0.0662 0.0322 0.0166 0.0095 0.0059 0.0039 0.0027 0.0020 3 0.6009 0.6197 0.6638 0.7187 0.7674 0.8023 0.8252 0.8546 0.8954 0.9326 0.9617 0.9755 0.9306 0.8200 0.6994 0.6162 0.5317 0.3911 0.2320 0.1200 0.0586 0.0290 0.0154 0.0090 0.0059 0.0041 0.0029 0.0022 4 0.5956 0.6148 0.6635 0.7232 0.7761 0.8114 0.8302 0.8510 0.8806 0.9047 0.9220 0.9250 0.8776 0.7717 0.6546 0.5707 0.4859 0.3529 0.2106 0.1098 0.0519 0.0259 0.0140 0.0084 0.0056 0.0039 0.0028 0.0021 5 0.5714 0.6155 0.6878 0.7719 0.8459 0.8871 0.8905 0.8764 0.8588 0.8339 0.7957 0.7421 0.6636 0.5584 0.4485 0.3571 0.2744 0.1862 0.1075 0.0581 0.0329 0.0209 0.0150 0.0119 0.0101 0.0059 0.0049 0.0042 6 0.5697 0.6211 0.7009 0.7919 0.8713 0.9149 0.9162 0.8970 0.8727 0.8389 0.7885 0.7187 0.6260 0.5130 0.3988 0.3033 0.2218 0.1454 0.0824 0.0440 0.0243 0.0146 0.0098 0.0070 0.0054 0.0041 0.0032 0.0025 7 0.5752 0.6332 0.7195 0.8162 0.8994 0.9468 0.9481 0.9251 0.8967 0.8587 0.8001 0.7175 0.6115 0.4894 0.3698 0.2701 0.1896 0.1211 0.0687 0.0375 0.0213 0.0132 0.0090 0.0066 0.0050 0.0038 0.0029 0.0023 8 0.5828 0.6477 0.7410 0.8432 0.9303 0.9819 0.9832 0.9590 0.9282 0.8856 0.8206 0.7262 0.6067 0.4743 0.3478 0.2441 0.1642 0.1021 0.0583 0.0326 0.0194 0.0125 0.0089 0.0067 0.0053 0.0042 0.0035 0.0028 9 0.5903 0.6602 0.7586 0.8646 0.9547 1.0088 1.0103 0.9859 0.9555 0.9107 0.8415 0.7393 0.6101 0.4693 0.3370 0.2301 0.1505 0.0917 0.0523 0.0295 0.0175 0.0113 0.0080 0.0060 0.0047 0.0037 0.0029 0.0023 10 0.5975 0.6726 0.7761 0.8859 0.9792 1.0355 1.0370 1.0120 0.9820 0.9359 0.8616 0.7521 0.6134 0.4644 0.3264 0.2166 0.1370 0.0815 0.0461 0.0260 0.0154 0.0099 0.0069 0.0051 0.0039 0.0029 0.0022 0.0017 11 0.6052 0.6849 0.7928 0.9054 1.0015 1.0595 1.0613 1.0358 1.0058 0.9595 0.8810 0.7658 0.6191 0.4632 0.3203 0.2078 0.1284 0.0753 0.0428 0.0246 0.0150 0.0100 0.0073 0.0057 0.0046 0.0037 0.0031 0.0025 12 0.6093 0.6917 0.8025 0.9176 1.0154 1.0748 1.0766 1.0511 1.0211 0.9745 0.8936 0.7741 0.6221 0.4613 0.3151 0.2010 0.1216 0.0700 0.0393 0.0223 0.0134 0.0088 0.0062 0.0047 0.0036 0.0028 0.0022 0.0017 13 0.6129 0.6975 0.8107 0.9271 1.0264 1.0865 1.0882 1.0627 1.0330 0.9861 0.9036 0.7809 0.6252 0.4609 0.3120 0.1968 0.1174 0.0670 0.0374 0.0213 0.0128 0.0085 0.0060 0.0045 0.0036 0.0028 0.0022 0.0018 14 0.6151 0.7016 0.8166 0.9342 1.0344 1.0954 1.0969 1.0714 1.0418 0.9945 0.9107 0.7856 0.6268 0.4597 0.3091 0.1929 0.1138 0.0644 0.0359 0.0205 0.0124 0.0081 0.0059 0.0044 0.0035 0.0027 0.0022 0.0018 ***************************************************************************************************************************** RESIDUAL MATRIX FOR 14 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 0.0030 0.0014 0.0023 0.0024 0.0024 0.0024 0.0023 0.0017 0.0010 0.0008 0.0006 0.0031 0.0070 0.0107 0.0131 0.0131 0.0103 0.0041 0.0022 -0.0005 -0.0007 -0.0002 -0.0001 -0.0001 -0.0002 -0.0001 -0.0002 -0.0002 2 -0.0030 -0.0035 -0.0048 -0.0055 -0.0058 -0.0067 -0.0072 -0.0076 -0.0080 -0.0089 -0.0084 -0.0083 -0.0070 -0.0048 -0.0047 -0.0036 -0.0027 -0.0014 -0.0011 0.0001 -0.0004 -0.0004 -0.0002 -0.0001 0.0001 0.0001 0.0001 0.0001 3 -0.0014 -0.0014 -0.0015 -0.0011 -0.0008 -0.0007 -0.0009 -0.0012 -0.0015 -0.0025 -0.0034 -0.0055 -0.0080 -0.0104 -0.0113 -0.0115 -0.0098 -0.0053 -0.0019 0.0005 0.0001 0.0001 0.0001 0.0003 0.0003 0.0000 0.0001 0.0001 4 -0.0004 0.0032 0.0030 0.0032 0.0032 0.0040 0.0050 0.0067 0.0087 0.0113 0.0119 0.0101 0.0047 -0.0016 -0.0046 -0.0055 -0.0034 0.0011 0.0000 0.0007 0.0024 0.0014 0.0009 0.0008 0.0007 0.0003 0.0003 0.0003 5 0.0016 0.0023 0.0033 0.0041 0.0040 0.0051 0.0063 0.0077 0.0095 0.0106 0.0112 0.0090 0.0047 0.0002 -0.0029 -0.0045 -0.0040 -0.0028 -0.0013 -0.0015 -0.0024 -0.0029 -0.0031 -0.0033 -0.0034 -0.0013 -0.0013 -0.0012 6 0.0009 0.0010 0.0018 0.0026 0.0027 0.0038 0.0038 0.0024 0.0004 -0.0012 -0.0022 -0.0036 -0.0040 -0.0032 -0.0026 -0.0030 -0.0034 -0.0035 -0.0014 -0.0004 0.0004 0.0009 0.0011 0.0012 0.0012 0.0005 0.0005 0.0005 7 -0.0008 -0.0020 -0.0024 -0.0029 -0.0030 -0.0034 -0.0042 -0.0044 -0.0054 -0.0070 -0.0068 -0.0049 -0.0014 0.0022 0.0043 0.0053 0.0042 0.0019 0.0010 0.0004 0.0006 0.0009 0.0011 0.0011 0.0012 0.0006 0.0006 0.0005 8 -0.0002 -0.0016 -0.0025 -0.0035 -0.0035 -0.0050 -0.0057 -0.0058 -0.0053 -0.0049 -0.0046 -0.0015 0.0028 0.0062 0.0082 0.0092 0.0082 0.0050 0.0023 0.0006 0.0001 0.0002 0.0002 0.0003 0.0003 -0.0002 -0.0003 -0.0002 9 -0.0001 -0.0010 -0.0015 -0.0022 -0.0021 -0.0033 -0.0039 -0.0043 -0.0042 -0.0031 -0.0034 -0.0010 0.0021 0.0046 0.0061 0.0070 0.0062 0.0040 0.0017 0.0004 0.0002 0.0002 0.0003 0.0003 0.0003 0.0000 0.0001 0.0001 10 0.0005 0.0002 0.0000 -0.0004 -0.0003 -0.0010 -0.0012 -0.0012 -0.0014 -0.0004 -0.0003 0.0009 0.0025 0.0036 0.0042 0.0046 0.0043 0.0031 0.0016 0.0007 0.0005 0.0005 0.0005 0.0005 0.0006 0.0005 0.0005 0.0005 11 0.0000 0.0002 0.0005 0.0009 0.0011 0.0012 0.0010 0.0013 0.0013 0.0014 0.0016 0.0009 0.0005 -0.0002 -0.0006 -0.0006 -0.0006 -0.0005 -0.0006 -0.0006 -0.0006 -0.0006 -0.0006 -0.0007 -0.0006 -0.0006 -0.0006 -0.0005 12 0.0005 0.0011 0.0017 0.0019 0.0021 0.0025 0.0025 0.0027 0.0029 0.0026 0.0025 0.0013 -0.0001 -0.0013 -0.0022 -0.0026 -0.0023 -0.0013 -0.0006 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0001 0.0001 13 -0.0002 0.0003 0.0004 0.0008 0.0006 0.0013 0.0016 0.0016 0.0016 0.0012 0.0011 0.0001 -0.0016 -0.0029 -0.0034 -0.0039 -0.0034 -0.0021 -0.0009 -0.0002 0.0000 -0.0002 -0.0001 -0.0001 -0.0002 0.0000 0.0000 0.0000 14 -0.0004 -0.0003 -0.0005 -0.0003 -0.0006 -0.0001 0.0005 0.0005 0.0005 0.0002 0.0002 -0.0006 -0.0020 -0.0030 -0.0036 -0.0040 -0.0036 -0.0023 -0.0009 -0.0002 0.0000 0.0000 -0.0002 -0.0002 -0.0002 0.0000 0.0000 -0.0001 ***************************************************************************************************************************** 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 2.91080D-03 3.07772D-03 5.14591D-03 2.64804D-05 2.07690D+00 4.72150D+00 6.88490D-04 7.30423D-03 2 -3.69302D-03 3.73295D-03 5.04660D-03 2.54682D-05 -1.39356D+00 2.04889D+00 6.62172D-04 7.58284D-03 3 -2.81626D-03 2.92339D-03 4.89312D-03 2.39427D-05 -1.94957D+00 4.07148D+00 6.22509D-04 7.58860D-03 4 2.43629D-03 3.55263D-03 5.08817D-03 2.58895D-05 1.53868D+00 3.34175D+00 6.73126D-04 8.11946D-03 5 1.55947D-03 4.12628D-03 5.24994D-03 2.75619D-05 1.32168D+00 2.61319D+00 7.16609D-04 9.09542D-03 6 -1.00008D-04 1.93407D-03 2.37884D-03 5.65886D-06 -3.20687D-01 1.85471D+00 1.47130D-04 4.12216D-03 7 -7.97137D-04 2.66519D-03 3.43295D-03 1.17852D-05 -8.33233D-01 2.34179D+00 3.06415D-04 5.85026D-03 8 -3.33929D-05 3.14963D-03 4.36962D-03 1.90935D-05 6.12562D-01 2.48267D+00 4.96432D-04 7.26798D-03 9 1.15151D-04 2.27750D-03 3.19497D-03 1.02078D-05 7.27853D-01 2.63781D+00 2.65404D-04 5.19862D-03 10 8.66343D-04 1.31171D-03 1.95049D-03 3.80441D-06 1.77322D+00 3.77756D+00 9.89148D-05 3.10657D-03 11 1.16216D-04 7.35975D-04 8.54674D-04 7.30468D-07 8.56396D-01 1.73236D+00 1.89922D-05 1.33403D-03 12 5.04426D-04 1.25711D-03 1.70415D-03 2.90412D-06 6.74560D-01 1.93840D+00 7.55070D-05 2.62746D-03 13 -3.07680D-04 1.06384D-03 1.61789D-03 2.61757D-06 -1.44236D+00 3.52610D+00 6.80568D-05 2.47036D-03 14 -7.61193D-04 8.99750D-04 1.56703D-03 2.45559D-06 -2.07381D+00 4.63475D+00 6.38454D-05 2.37613D-03 ***************************************************************************************************************************** 392 -9.37189D-12 2.33627D-03 4.00311D-03 1.60249D-05 4.09535D-01 4.26410D+00 4.90360D-03 5.59650D-03 ***************************************************************************************************************************** 1 CONCENTRATION MATRIX Q(NUMPH,NSPECIES) FREE M1 FREE M2 FREE L1 FREE L2 SOLN. 1 6.3708E-11 0.0000E-01 2.6675E-04 0.0000E-01 SOLN. 2 3.3455E-10 0.0000E-01 1.9448E-04 0.0000E-01 SOLN. 3 6.1475E-10 0.0000E-01 1.6249E-04 0.0000E-01 SOLN. 4 9.0772E-10 0.0000E-01 1.4257E-04 0.0000E-01 SOLN. 5 2.2495E-08 0.0000E-01 3.6325E-05 0.0000E-01 SOLN. 6 1.9297E-07 0.0000E-01 1.2577E-05 0.0000E-01 SOLN. 7 1.0848E-06 0.0000E-01 5.0672E-06 0.0000E-01 SOLN. 8 4.8488E-06 0.0000E-01 2.1546E-06 0.0000E-01 SOLN. 9 1.2486E-05 0.0000E-01 1.1873E-06 0.0000E-01 SOLN. 10 2.9893E-05 0.0000E-01 6.4662E-07 0.0000E-01 SOLN. 11 6.9686E-05 0.0000E-01 3.3588E-07 0.0000E-01 SOLN. 12 1.3733E-04 0.0000E-01 1.8924E-07 0.0000E-01 SOLN. 13 2.5029E-04 0.0000E-01 1.1038E-07 0.0000E-01 SOLN. 14 4.8689E-04 0.0000E-01 5.9162E-08 0.0000E-01 NSPECIES 1 2 SOLN. 1 1.7220E-07 2.0038E-05 SOLN. 2 6.5926E-07 5.5930E-05 SOLN. 3 1.0122E-06 7.1747E-05 SOLN. 4 1.3113E-06 8.1558E-05 SOLN. 5 8.2796E-06 1.3120E-04 SOLN. 6 2.4591E-05 1.3492E-04 SOLN. 7 5.5698E-05 1.2312E-04 SOLN. 8 1.0586E-04 9.9494E-05 SOLN. 9 1.5021E-04 7.7799E-05 SOLN. 10 1.9586E-04 5.5247E-05 SOLN. 11 2.3716E-04 3.4750E-05 SOLN. 12 2.6333E-04 2.1739E-05 SOLN. 13 2.7993E-04 1.3479E-05 SOLN. 14 2.9188E-04 7.5328E-06 MOLAR ABSORPTIVITIES OF INDIVIDUAL SPECIES CALCULATED BY PROGRAM USING MULTIPLE REGRESSION ALGORITHM. HEADING 1#REFERS TO THE SPECIES ZN(1)NAFT(1) HEADING 2#REFERS TO THE SPECIES ZN(1)NAFT(2) HEADING 3#REFERS TO THE SPECIES NAFT WAVELENGTH 1 2 3 380.00 1.0157D+04 1.8543D+04 1.0381D+04 390.00 1.1612D+04 2.0221D+04 1.0218D+04 400.00 1.3529D+04 2.2870D+04 1.0404D+04 410.00 1.5488D+04 2.5915D+04 1.0764D+04 420.00 1.7150D+04 2.8556D+04 1.1113D+04 430.00 1.8177D+04 2.9999D+04 1.1555D+04 440.00 1.8213D+04 2.9978D+04 1.2269D+04 450.00 1.7793D+04 2.9162D+04 1.3537D+04 460.00 1.7308D+04 2.8105D+04 1.5265D+04 470.00 1.6517D+04 2.6765D+04 1.6987D+04 480.00 1.5114D+04 2.4938D+04 1.8679D+04 490.00 1.2998D+04 2.2524D+04 2.0122D+04 500.00 1.0302D+04 1.9543D+04 1.9981D+04 510.00 7.4847D+03 1.6037D+04 1.8036D+04 520.00 4.9615D+03 1.2450D+04 1.5859D+04 530.00 3.0252D+03 9.3241D+03 1.4660D+04 540.00 1.7328D+03 6.6209D+03 1.3287D+04 550.00 9.6445D+02 4.1928D+03 1.0134D+04 560.00 5.4294D+02 2.3640D+03 6.1036D+03 570.00 3.1812D+02 1.2796D+03 3.1785D+03 580.00 1.9420D+02 7.4927D+02 1.4920D+03 590.00 1.2653D+02 4.9494D+02 6.8397D+02 600.00 8.8811D+01 3.6204D+02 3.2155D+02 610.00 6.5807D+01 2.8080D+02 1.6358D+02 620.00 5.0549D+01 2.2883D+02 9.0335D+01 630.00 4.2568D+01 1.5886D+02 5.7869D+01 640.00 3.3952D+01 1.2769D+02 3.6444D+01 650.00 2.6874D+01 1.0360D+02 2.5172D+01 1Titrace NAFTYLAZOXINU Zn-solí Jindøich Èapek STANDARD DEVN. OF CALCULATED MOLAR ABSORPTIVITIES WAVELENGTH 1 2 3 380.00 2.7222D+00 6.0955D+00 4.2226D+00 390.00 3.4978D+00 7.8323D+00 5.4258D+00 400.00 4.5640D+00 1.0220D+01 7.0797D+00 410.00 5.4539D+00 1.2212D+01 8.4600D+00 420.00 5.5789D+00 1.2492D+01 8.6539D+00 430.00 6.9697D+00 1.5607D+01 1.0811D+01 440.00 7.9322D+00 1.7762D+01 1.2304D+01 450.00 8.6670D+00 1.9407D+01 1.3444D+01 460.00 9.7182D+00 2.1761D+01 1.5075D+01 470.00 1.1156D+01 2.4981D+01 1.7306D+01 480.00 1.1433D+01 2.5600D+01 1.7734D+01 490.00 9.9678D+00 2.2320D+01 1.5462D+01 500.00 8.5823D+00 1.9218D+01 1.3313D+01 510.00 1.0217D+01 2.2879D+01 1.5849D+01 520.00 1.2463D+01 2.7907D+01 1.9332D+01 530.00 1.3237D+01 2.9641D+01 2.0534D+01 540.00 1.1133D+01 2.4930D+01 1.7270D+01 550.00 6.2760D+00 1.4053D+01 9.7352D+00 560.00 2.8415D+00 6.3626D+00 4.4077D+00 570.00 1.2210D+00 2.7342D+00 1.8941D+00 580.00 1.9712D+00 4.4140D+00 3.0577D+00 590.00 1.9759D+00 4.4245D+00 3.0650D+00 600.00 2.0411D+00 4.5703D+00 3.1661D+00 610.00 2.1342D+00 4.7789D+00 3.3106D+00 620.00 2.1859D+00 4.8946D+00 3.3907D+00 630.00 9.3523D-01 2.0942D+00 1.4507D+00 640.00 9.5163D-01 2.1309D+00 1.4762D+00 650.00 9.0145D-01 2.0185D+00 1.3983D+00 1Titrace NAFTYLAZOXINU 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 NAFT CHARACTER 1 IS USED TO REPRESENT THE SPECIES ZN(1)NAFT(1) CHARACTER 2 IS USED TO REPRESENT THE SPECIES ZN(1)NAFT(2) 1 COMPARISON SPECTRA NUMBER 1 RESIDUAL 380.00 * 2 L S * 3.0434D-03 390.00 * 2 L S * 1.3852D-03 400.00 * 2 L S * 2.2918D-03 410.00 * 2 L S * 2.3894D-03 420.00 * 2 L S * 2.4138D-03 430.00 * 2 + + + + L + S + + + + * 2.4339D-03 440.00 * 2 L S * 2.2673D-03 450.00 * 2 L S * 1.6847D-03 460.00 * 2 L S * 9.6782D-04 470.00 * 2 L S * 7.6414D-04 480.00 * 2 L S * 6.0108D-04 490.00 * 2 L S * 3.0814D-03 500.00 * 2 L ET * 7.0328D-03 510.00 * 2 L ET * 1.0705D-02 520.00 * 2 L ET * 1.3089D-02 530.00 * 2 + + + + + L ET+ + + + * 1.3071D-02 540.00 *2 LET * 1.0311D-02 550.00 *2 LS * 4.1066D-03 560.00 * LS * 2.1997D-03 570.00 * S *-5.3611D-04 580.00 * *E *-7.1644D-04 590.00 * S *-2.0663D-04 600.00 *S *-7.7127D-05 610.00 * *-1.4374D-04 620.00 * *-2.1920D-04 630.00 * + + + + + + + + + *-1.1182D-04 640.00 * *-1.6735D-04 650.00 * *-1.5852D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 1 = 5.1459D-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 88.121 0.000 0.056 11.823 390.000 0.000 0.000 87.003 0.000 0.064 12.934 400.000 0.000 0.000 85.766 0.000 0.072 14.162 410.000 0.000 0.000 84.619 0.000 0.079 15.303 420.000 0.000 0.000 83.750 0.000 0.083 16.167 430.000 0.000 0.000 83.609 0.000 0.085 16.306 440.000 0.000 0.000 84.424 0.000 0.081 15.495 450.000 0.000 0.000 86.009 0.000 0.073 13.918 460.000 0.000 0.000 87.794 0.000 0.064 12.142 470.000 0.000 0.000 89.367 0.000 0.056 10.577 480.000 0.000 0.000 90.842 0.000 0.047 9.111 490.000 0.000 0.000 92.208 0.000 0.038 7.753 500.000 0.000 0.000 93.127 0.000 0.031 6.842 510.000 0.000 0.000 93.716 0.000 0.025 6.259 520.000 0.000 0.000 94.413 0.000 0.019 5.567 530.000 0.000 0.000 95.428 0.000 0.013 4.559 540.000 0.000 0.000 96.384 0.000 0.008 3.608 550.000 0.000 0.000 96.980 0.000 0.006 3.014 560.000 0.000 0.000 97.167 0.000 0.006 2.827 570.000 0.000 0.000 97.059 0.000 0.006 2.935 580.000 0.000 0.000 96.357 0.000 0.008 3.635 590.000 0.000 0.000 94.834 0.000 0.011 5.155 600.000 0.000 0.000 92.187 0.000 0.016 7.797 610.000 0.000 0.000 88.558 0.000 0.023 11.419 620.000 0.000 0.000 83.988 0.000 0.030 15.982 630.000 0.000 0.000 82.872 0.000 0.039 17.089 640.000 0.000 0.000 79.127 0.000 0.048 20.825 650.000 0.000 0.000 76.345 0.000 0.053 23.602 1 COMPARISON SPECTRA NUMBER 2 RESIDUAL 380.00 * 2 L S *-2.9767D-03 390.00 * 2 L S *-3.5056D-03 400.00 * 2 L S *-4.7533D-03 410.00 * 2 L S *-5.4849D-03 420.00 * 2 L TE *-5.8086D-03 430.00 * + + 2 + L + + S + + + + *-6.6636D-03 440.00 * 2 L S *-7.1999D-03 450.00 * 2 L S *-7.5650D-03 460.00 * 2 L S *-7.9759D-03 470.00 * 2 L TE *-8.9143D-03 480.00 * 2 L S *-8.4013D-03 490.00 * 2 L S *-8.3379D-03 500.00 * 2 L S *-7.0160D-03 510.00 * 2 L S *-4.8006D-03 520.00 * 2 L TE *-4.6970D-03 530.00 * 2 + + + +L TE+ + + + + *-3.5510D-03 540.00 * 2 L TE *-2.7063D-03 550.00 * 2 L S *-1.4180D-03 560.00 *2 L S *-1.1196D-03 570.00 *2 L S * 1.0467D-04 580.00 * S *-4.2358D-04 590.00 *LS *-3.6464D-04 600.00 *S *-1.9705D-04 610.00 * *-8.2718D-05 620.00 * * 1.1924D-04 630.00 * + + + + + + + + + * 9.3163D-05 640.00 * * 1.2187D-04 650.00 * * 1.2011D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 2 = 5.0466D-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 65.920 0.000 0.219 33.862 390.000 0.000 0.000 63.573 0.000 0.245 36.182 400.000 0.000 0.000 61.103 0.000 0.269 38.628 410.000 0.000 0.000 58.919 0.000 0.287 40.793 420.000 0.000 0.000 57.331 0.000 0.300 42.369 430.000 0.000 0.000 57.078 0.000 0.304 42.618 440.000 0.000 0.000 58.558 0.000 0.295 41.148 450.000 0.000 0.000 61.576 0.000 0.274 38.149 460.000 0.000 0.000 65.218 0.000 0.251 34.531 470.000 0.000 0.000 68.661 0.000 0.226 31.112 480.000 0.000 0.000 72.113 0.000 0.198 27.689 490.000 0.000 0.000 75.523 0.000 0.165 24.312 500.000 0.000 0.000 77.940 0.000 0.136 21.923 510.000 0.000 0.000 79.547 0.000 0.112 20.341 520.000 0.000 0.000 81.511 0.000 0.086 18.402 530.000 0.000 0.000 84.487 0.000 0.059 15.454 540.000 0.000 0.000 87.432 0.000 0.039 12.529 550.000 0.000 0.000 89.341 0.000 0.029 10.630 560.000 0.000 0.000 89.953 0.000 0.027 10.020 570.000 0.000 0.000 89.596 0.000 0.030 10.373 580.000 0.000 0.000 87.347 0.000 0.039 12.615 590.000 0.000 0.000 82.731 0.000 0.052 17.217 600.000 0.000 0.000 75.487 0.000 0.071 24.443 610.000 0.000 0.000 66.889 0.000 0.091 33.020 620.000 0.000 0.000 57.790 0.000 0.110 42.100 630.000 0.000 0.000 55.804 0.000 0.139 44.057 640.000 0.000 0.000 49.732 0.000 0.157 50.111 650.000 0.000 0.000 45.720 0.000 0.165 54.114 1 COMPARISON SPECTRA NUMBER 3 RESIDUAL 380.00 * 2 L TE *-1.4445D-03 390.00 * 2 L S *-1.3804D-03 400.00 * 2L S *-1.4775D-03 410.00 * L2 S *-1.1191D-03 420.00 * L 2 S *-7.5870D-04 430.00 * + + L +2 + + S + + + + *-7.2398D-04 440.00 * L 2 S *-9.4848D-04 450.00 * 2L S *-1.2281D-03 460.00 * 2 L S *-1.5306D-03 470.00 * 2 L S *-2.5240D-03 480.00 * 2 L S *-3.4432D-03 490.00 * 2 L S *-5.5303D-03 500.00 * 2 L TE *-8.0402D-03 510.00 * 2 L TE *-1.0384D-02 520.00 * 2 L TE *-1.1302D-02 530.00 * 2+ + + L + TE + + + + + *-1.1483D-02 540.00 * 2 L S *-9.8020D-03 550.00 * 2 L S *-5.3010D-03 560.00 * 2 L TE *-1.9341D-03 570.00 *2 LS * 5.0395D-04 580.00 * LS * 8.7022D-05 590.00 *LS * 6.2381D-05 600.00 *S * 1.0646D-04 610.00 * * 2.6523D-04 620.00 * * 2.6730D-04 630.00 * + + + + + + + + + * 2.7140D-05 640.00 * * 9.3315D-05 650.00 * * 8.7005D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 3 = 4.8931D-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 55.718 0.000 0.340 43.943 390.000 0.000 0.000 53.167 0.000 0.376 46.457 400.000 0.000 0.000 50.539 0.000 0.409 49.052 410.000 0.000 0.000 48.264 0.000 0.433 51.304 420.000 0.000 0.000 46.636 0.000 0.448 52.915 430.000 0.000 0.000 46.379 0.000 0.454 53.167 440.000 0.000 0.000 47.891 0.000 0.443 51.667 450.000 0.000 0.000 51.037 0.000 0.418 48.545 460.000 0.000 0.000 54.946 0.000 0.388 44.666 470.000 0.000 0.000 58.763 0.000 0.356 40.881 480.000 0.000 0.000 62.714 0.000 0.316 36.970 490.000 0.000 0.000 66.744 0.000 0.269 32.988 500.000 0.000 0.000 69.683 0.000 0.224 30.093 510.000 0.000 0.000 71.675 0.000 0.185 28.139 520.000 0.000 0.000 74.153 0.000 0.145 25.703 530.000 0.000 0.000 77.996 0.000 0.100 21.904 540.000 0.000 0.000 81.912 0.000 0.067 18.022 550.000 0.000 0.000 84.511 0.000 0.050 15.439 560.000 0.000 0.000 85.356 0.000 0.047 14.597 570.000 0.000 0.000 84.862 0.000 0.053 15.085 580.000 0.000 0.000 81.797 0.000 0.066 18.137 590.000 0.000 0.000 75.720 0.000 0.087 24.193 600.000 0.000 0.000 66.718 0.000 0.115 33.168 610.000 0.000 0.000 56.805 0.000 0.142 43.053 620.000 0.000 0.000 47.126 0.000 0.164 52.710 630.000 0.000 0.000 45.112 0.000 0.207 54.681 640.000 0.000 0.000 39.172 0.000 0.227 60.600 650.000 0.000 0.000 35.413 0.000 0.235 64.352 1 COMPARISON SPECTRA NUMBER 4 RESIDUAL 380.00 * * S *-4.4970D-04 390.00 * L 2 S * 3.1853D-03 400.00 * L 2 S * 3.0129D-03 410.00 * L 2 S * 3.1805D-03 420.00 * L 2 ET * 3.1975D-03 430.00 * + + L + 2 + + S+ + + + * 3.9516D-03 440.00 * L 2 ET * 4.9704D-03 450.00 * L 2 S * 6.6802D-03 460.00 * L 2 ET * 8.6779D-03 470.00 * 2 L ET * 1.1345D-02 480.00 * 2 L ET * 1.1922D-02 490.00 * 2 L ET * 1.0127D-02 500.00 * 2 L S * 4.7221D-03 510.00 * 2 L S *-1.6276D-03 520.00 * 2 L TE *-4.5759D-03 530.00 * +2 + + +S + + + + + *-5.5127D-03 540.00 * 2 L S *-3.4454D-03 550.00 * 2 L S * 1.1305D-03 560.00 * 2 L S *-1.7419D-05 570.00 *2 L S * 6.6546D-04 580.00 * S * 2.3691D-03 590.00 **T * 1.4336D-03 600.00 *S * 9.4670D-04 610.00 * * 7.6936D-04 620.00 * * 6.5849D-04 630.00 * + + + + + + + + + * 3.1000D-04 640.00 * * 2.9962D-04 650.00 * * 2.9055D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 4 = 5.0882D-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 49.243 0.000 0.443 50.314 390.000 0.000 0.000 46.674 0.000 0.488 52.838 400.000 0.000 0.000 44.064 0.000 0.527 55.409 410.000 0.000 0.000 41.834 0.000 0.554 57.612 420.000 0.000 0.000 40.254 0.000 0.571 59.174 430.000 0.000 0.000 40.006 0.000 0.579 59.415 440.000 0.000 0.000 41.470 0.000 0.566 57.964 450.000 0.000 0.000 44.555 0.000 0.539 54.906 460.000 0.000 0.000 48.459 0.000 0.505 51.036 470.000 0.000 0.000 52.349 0.000 0.468 47.183 480.000 0.000 0.000 56.459 0.000 0.420 43.120 490.000 0.000 0.000 60.744 0.000 0.361 38.895 500.000 0.000 0.000 63.929 0.000 0.303 35.768 510.000 0.000 0.000 66.118 0.000 0.252 33.630 520.000 0.000 0.000 68.873 0.000 0.198 30.929 530.000 0.000 0.000 73.220 0.000 0.139 26.641 540.000 0.000 0.000 77.746 0.000 0.093 22.161 550.000 0.000 0.000 80.805 0.000 0.071 19.125 560.000 0.000 0.000 81.808 0.000 0.067 18.125 570.000 0.000 0.000 81.221 0.000 0.075 18.704 580.000 0.000 0.000 77.612 0.000 0.093 22.296 590.000 0.000 0.000 70.639 0.000 0.120 29.241 600.000 0.000 0.000 60.731 0.000 0.154 39.115 610.000 0.000 0.000 50.362 0.000 0.186 49.452 620.000 0.000 0.000 40.746 0.000 0.210 59.044 630.000 0.000 0.000 38.803 0.000 0.263 60.934 640.000 0.000 0.000 33.191 0.000 0.284 66.524 650.000 0.000 0.000 29.726 0.000 0.292 69.983 1 COMPARISON SPECTRA NUMBER 5 RESIDUAL 380.00 *1 L 2 ET * 1.6012D-03 390.00 *1 L 2 S * 2.2992D-03 400.00 *1 L 2 S * 3.2906D-03 410.00 *1 L 2 S * 4.1070D-03 420.00 * 1 L 2 S * 3.9567D-03 430.00 * 1 L + + + + + 2 + S + + + * 5.1056D-03 440.00 * 1 L 2 S * 6.3386D-03 450.00 * 1 L 2 S * 7.6764D-03 460.00 * 1 L 2 ET * 9.4514D-03 470.00 *1 L 2 S * 1.0640D-02 480.00 *1 L 2 ET * 1.1241D-02 490.00 *1 L 2 ET * 9.0314D-03 500.00 *1 L 2 ET * 4.6713D-03 510.00 * L 2 S * 1.8987D-04 520.00 * L 2 S *-2.8954D-03 530.00 * L + 2 + TE + + + + + + + *-4.4918D-03 540.00 * L 2 TE *-4.0030D-03 550.00 * L 2 S *-2.8168D-03 560.00 * L2 S *-1.3013D-03 570.00 *L2 S *-1.4785D-03 580.00 *2S *-2.3865D-03 590.00 *S *-2.9161D-03 600.00 *E *-3.1370D-03 610.00 * *-3.3213D-03 620.00 * *-3.4230D-03 630.00 * + + + + + + + + + *-1.2664D-03 640.00 * *-1.2573D-03 650.00 * *-1.2410D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 5 = 5.2499D-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 13.031 0.000 2.906 84.064 390.000 0.000 0.000 11.895 0.000 3.081 85.024 400.000 0.000 0.000 10.827 0.000 3.209 85.963 410.000 0.000 0.000 9.977 0.000 3.272 86.751 420.000 0.000 0.000 9.404 0.000 3.308 87.287 430.000 0.000 0.000 9.315 0.000 3.340 87.346 440.000 0.000 0.000 9.839 0.000 3.329 86.832 450.000 0.000 0.000 11.013 0.000 3.299 85.688 460.000 0.000 0.000 12.645 0.000 3.268 84.087 470.000 0.000 0.000 14.467 0.000 3.206 82.327 480.000 0.000 0.000 16.648 0.000 3.071 80.281 490.000 0.000 0.000 19.267 0.000 2.837 77.896 500.000 0.000 0.000 21.505 0.000 2.527 75.968 510.000 0.000 0.000 23.223 0.000 2.197 74.580 520.000 0.000 0.000 25.597 0.000 1.825 72.577 530.000 0.000 0.000 29.902 0.000 1.407 68.692 540.000 0.000 0.000 35.342 0.000 1.051 63.607 550.000 0.000 0.000 39.745 0.000 0.862 59.393 560.000 0.000 0.000 41.336 0.000 0.838 57.826 570.000 0.000 0.000 40.374 0.000 0.921 58.705 580.000 0.000 0.000 35.168 0.000 1.043 63.788 590.000 0.000 0.000 27.354 0.000 1.153 71.492 600.000 0.000 0.000 19.495 0.000 1.227 79.278 610.000 0.000 0.000 13.715 0.000 1.258 85.028 620.000 0.000 0.000 9.731 0.000 1.241 89.028 630.000 0.000 0.000 9.023 0.000 1.513 89.464 640.000 0.000 0.000 7.211 0.000 1.531 91.257 650.000 0.000 0.000 6.208 0.000 1.511 92.281 1 COMPARISON SPECTRA NUMBER 6 RESIDUAL 380.00 *L 1 2 S * 9.4100D-04 390.00 *L 1 2 S * 1.0431D-03 400.00 *L 1 2 S * 1.8009D-03 410.00 *L 1 2 S * 2.5923D-03 420.00 * L 1 2 ET * 2.7165D-03 430.00 * L 1 + + + + + 2 + S + + + * 3.7635D-03 440.00 * L 1 2 S * 3.8412D-03 450.00 * L 1 2 S * 2.3598D-03 460.00 * L 1 2 ET * 3.6069D-04 470.00 * L 1 2 S *-1.1848D-03 480.00 * L 1 2 S *-2.2137D-03 490.00 * L1 2 S *-3.6214D-03 500.00 * * 2 S *-4.0206D-03 510.00 * 1L 2 S *-3.2383D-03 520.00 *1L 2 S *-2.5761D-03 530.00 *1L + 2 + S + + + + + + + *-2.9871D-03 540.00 * L 2 S *-3.4090D-03 550.00 *L 2 S *-3.4651D-03 560.00 *L 2TE *-1.4066D-03 570.00 * 2S *-3.5431D-04 580.00 *S * 3.7670D-04 590.00 *S * 9.4080D-04 600.00 * * 1.1044D-03 610.00 * * 1.2288D-03 620.00 * * 1.1839D-03 630.00 * + + + + + + + + + * 4.9505D-04 640.00 * * 4.6710D-04 650.00 * * 4.6103D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 6 = 2.3788D-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 4.530 0.000 8.666 86.804 390.000 0.000 0.000 4.090 0.000 9.087 86.823 400.000 0.000 0.000 3.687 0.000 9.374 86.939 410.000 0.000 0.000 3.374 0.000 9.492 87.134 420.000 0.000 0.000 3.166 0.000 9.554 87.280 430.000 0.000 0.000 3.132 0.000 9.634 87.234 440.000 0.000 0.000 3.321 0.000 9.639 87.040 450.000 0.000 0.000 3.748 0.000 9.633 86.619 460.000 0.000 0.000 4.354 0.000 9.652 85.994 470.000 0.000 0.000 5.050 0.000 9.600 85.350 480.000 0.000 0.000 5.916 0.000 9.359 84.725 490.000 0.000 0.000 7.007 0.000 8.850 84.142 500.000 0.000 0.000 8.000 0.000 8.065 83.935 510.000 0.000 0.000 8.811 0.000 7.149 84.040 520.000 0.000 0.000 9.967 0.000 6.097 83.936 530.000 0.000 0.000 12.156 0.000 4.905 82.939 540.000 0.000 0.000 15.151 0.000 3.863 80.986 550.000 0.000 0.000 17.780 0.000 3.308 78.912 560.000 0.000 0.000 18.766 0.000 3.264 77.970 570.000 0.000 0.000 18.135 0.000 3.549 78.316 580.000 0.000 0.000 15.057 0.000 3.832 81.112 590.000 0.000 0.000 10.960 0.000 3.964 85.076 600.000 0.000 0.000 7.343 0.000 3.966 88.691 610.000 0.000 0.000 4.950 0.000 3.894 91.156 620.000 0.000 0.000 3.417 0.000 3.738 92.845 630.000 0.000 0.000 3.136 0.000 4.511 92.353 640.000 0.000 0.000 2.475 0.000 4.508 93.017 650.000 0.000 0.000 2.117 0.000 4.419 93.464 1 COMPARISON SPECTRA NUMBER 7 RESIDUAL 380.00 * 1 2 S *-7.5751D-04 390.00 * 1 2 S *-1.9700D-03 400.00 * 1 2 S *-2.3693D-03 410.00 * 1 2 S *-2.8590D-03 420.00 * 1 2 S *-2.9890D-03 430.00 * + 1 + + + + 2 + S+ + + *-3.4479D-03 440.00 * 1 2 S *-4.1554D-03 450.00 * 1 2 S *-4.4037D-03 460.00 *L 1 2 S *-5.3944D-03 470.00 *L 1 2 S *-7.0378D-03 480.00 *L 1 2 S *-6.7554D-03 490.00 *L 1 2 S *-4.9016D-03 500.00 *L 1 2 S *-1.4317D-03 510.00 *L 1 2 ET * 2.1781D-03 520.00 *L 1 2 S * 4.3175D-03 530.00 *L1 + 2 E+ + + + + + + + * 5.2660D-03 540.00 *1 2 ET * 4.2395D-03 550.00 * 2ET * 1.9121D-03 560.00 * 2S * 1.0393D-03 570.00 * S * 3.8970D-04 580.00 *S * 6.0392D-04 590.00 *T * 9.4687D-04 600.00 * * 1.1276D-03 610.00 * * 1.1349D-03 620.00 * * 1.2264D-03 630.00 * + + + + + + + + + * 6.0008D-04 640.00 * * 6.2372D-04 650.00 * * 5.4710D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 7 = 3.4330D-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 1.813 0.000 19.498 78.688 390.000 0.000 0.000 1.624 0.000 20.286 78.090 400.000 0.000 0.000 1.456 0.000 20.805 77.740 410.000 0.000 0.000 1.328 0.000 21.001 77.671 420.000 0.000 0.000 1.244 0.000 21.099 77.657 430.000 0.000 0.000 1.229 0.000 21.249 77.522 440.000 0.000 0.000 1.304 0.000 21.279 77.417 450.000 0.000 0.000 1.475 0.000 21.313 77.212 460.000 0.000 0.000 1.718 0.000 21.415 76.867 470.000 0.000 0.000 2.001 0.000 21.388 76.611 480.000 0.000 0.000 2.362 0.000 21.010 76.628 490.000 0.000 0.000 2.833 0.000 20.116 77.051 500.000 0.000 0.000 3.286 0.000 18.624 78.090 510.000 0.000 0.000 3.681 0.000 16.791 79.528 520.000 0.000 0.000 4.253 0.000 14.625 81.122 530.000 0.000 0.000 5.341 0.000 12.116 82.543 540.000 0.000 0.000 6.877 0.000 9.858 83.264 550.000 0.000 0.000 8.265 0.000 8.646 83.088 560.000 0.000 0.000 8.781 0.000 8.586 82.633 570.000 0.000 0.000 8.416 0.000 9.259 82.324 580.000 0.000 0.000 6.834 0.000 9.778 83.388 590.000 0.000 0.000 4.851 0.000 9.864 85.286 600.000 0.000 0.000 3.186 0.000 9.671 87.144 610.000 0.000 0.000 2.122 0.000 9.382 88.496 620.000 0.000 0.000 1.456 0.000 8.953 89.591 630.000 0.000 0.000 1.320 0.000 10.669 88.011 640.000 0.000 0.000 1.038 0.000 10.626 88.337 650.000 0.000 0.000 0.887 0.000 10.410 88.703 1 COMPARISON SPECTRA NUMBER 8 RESIDUAL 380.00 * 1 2 S *-2.0642D-04 390.00 * 1 2 S *-1.6219D-03 400.00 * 1 2 S *-2.4785D-03 410.00 * 1 2 S *-3.4587D-03 420.00 * 1 2 TE *-3.5425D-03 430.00 * + + 1 + + 2 + + +TE + + *-5.0105D-03 440.00 * 1 2 TE *-5.6640D-03 450.00 * 1 2 TE *-5.7998D-03 460.00 * 1 2 TE *-5.2658D-03 470.00 * 1 2 S *-4.8844D-03 480.00 * 1 2 TE *-4.5666D-03 490.00 * 1 2 S *-1.4671D-03 500.00 * 1 2 S * 2.7531D-03 510.00 * 1 2 ET * 6.1990D-03 520.00 * 1 2 ET * 8.2143D-03 530.00 * 1 + 2 ET + + + + + + + + * 9.2444D-03 540.00 * 1 2 S * 8.2174D-03 550.00 *1 2S * 5.0349D-03 560.00 * 2S * 2.2542D-03 570.00 *2S * 6.3098D-04 580.00 *S * 6.7515D-05 590.00 * * 1.9401D-04 600.00 * * 2.3073D-04 610.00 * * 2.8070D-04 620.00 * * 3.0597D-04 630.00 * + + + + + + + + + *-1.5358D-04 640.00 * *-2.5736D-04 650.00 * *-1.8509D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 8 = 4.3696D-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 0.760 0.000 36.540 62.700 390.000 0.000 0.000 0.675 0.000 37.670 61.656 400.000 0.000 0.000 0.601 0.000 38.395 61.004 410.000 0.000 0.000 0.547 0.000 38.658 60.795 420.000 0.000 0.000 0.512 0.000 38.787 60.702 430.000 0.000 0.000 0.505 0.000 38.999 60.497 440.000 0.000 0.000 0.535 0.000 39.052 60.413 450.000 0.000 0.000 0.606 0.000 39.125 60.269 460.000 0.000 0.000 0.706 0.000 39.305 59.989 470.000 0.000 0.000 0.823 0.000 39.309 59.869 480.000 0.000 0.000 0.976 0.000 38.820 60.203 490.000 0.000 0.000 1.184 0.000 37.591 61.224 500.000 0.000 0.000 1.399 0.000 35.431 63.170 510.000 0.000 0.000 1.601 0.000 32.649 65.750 520.000 0.000 0.000 1.900 0.000 29.210 68.890 530.000 0.000 0.000 2.469 0.000 25.028 72.503 540.000 0.000 0.000 3.288 0.000 21.064 75.648 550.000 0.000 0.000 4.035 0.000 18.868 77.096 560.000 0.000 0.000 4.300 0.000 18.793 76.907 570.000 0.000 0.000 4.080 0.000 20.065 75.855 580.000 0.000 0.000 3.270 0.000 20.909 75.822 590.000 0.000 0.000 2.299 0.000 20.892 76.810 600.000 0.000 0.000 1.502 0.000 20.387 78.111 610.000 0.000 0.000 1.000 0.000 19.759 79.242 620.000 0.000 0.000 0.687 0.000 18.899 80.413 630.000 0.000 0.000 0.610 0.000 22.050 77.340 640.000 0.000 0.000 0.479 0.000 21.946 77.575 650.000 0.000 0.000 0.411 0.000 21.541 78.048 1 COMPARISON SPECTRA NUMBER 9 RESIDUAL 380.00 * 2 1 S *-1.4477D-04 390.00 * 2 1 S *-9.5722D-04 400.00 * 2 1 S *-1.4905D-03 410.00 * 2 1 S *-2.2107D-03 420.00 * 2 1 TE *-2.1144D-03 430.00 * + + + 2 1+ + + + S + + *-3.3496D-03 440.00 * 2 1 TE *-3.9244D-03 450.00 * 2 1 TE *-4.2882D-03 460.00 * 2 1 TE *-4.2095D-03 470.00 * 2 1 S *-3.1439D-03 480.00 * 2 1 S *-3.4248D-03 490.00 * 2 1 S *-1.0147D-03 500.00 * * S * 2.0604D-03 510.00 * 1 2 S * 4.5917D-03 520.00 * 1 2 ET * 6.0732D-03 530.00 * 1 + ET + + + + + + + + * 6.9539D-03 540.00 * 1 2 S * 6.1504D-03 550.00 * 1 2 ET * 3.9539D-03 560.00 *12S * 1.6989D-03 570.00 *2S * 4.1962D-04 580.00 *S * 1.6878D-04 590.00 * * 2.4822D-04 600.00 * * 2.9397D-04 610.00 * * 3.2115D-04 620.00 * * 3.4966D-04 630.00 * + + + + + + + + + * 2.6802D-05 640.00 * * 8.5340D-05 650.00 * * 1.0110D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 9 = 3.1950D-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 0.414 0.000 51.186 48.400 390.000 0.000 0.000 0.364 0.000 52.387 47.249 400.000 0.000 0.000 0.323 0.000 53.146 46.531 410.000 0.000 0.000 0.293 0.000 53.417 46.290 420.000 0.000 0.000 0.274 0.000 53.547 46.179 430.000 0.000 0.000 0.270 0.000 53.768 45.961 440.000 0.000 0.000 0.287 0.000 53.827 45.886 450.000 0.000 0.000 0.324 0.000 53.912 45.763 460.000 0.000 0.000 0.377 0.000 54.113 45.510 470.000 0.000 0.000 0.440 0.000 54.130 45.430 480.000 0.000 0.000 0.524 0.000 53.639 45.838 490.000 0.000 0.000 0.641 0.000 52.364 46.995 500.000 0.000 0.000 0.767 0.000 50.055 49.177 510.000 0.000 0.000 0.895 0.000 46.975 52.130 520.000 0.000 0.000 1.087 0.000 43.013 55.900 530.000 0.000 0.000 1.454 0.000 37.957 60.590 540.000 0.000 0.000 1.994 0.000 32.899 65.107 550.000 0.000 0.000 2.490 0.000 29.988 67.521 560.000 0.000 0.000 2.657 0.000 29.905 67.438 570.000 0.000 0.000 2.497 0.000 31.623 65.879 580.000 0.000 0.000 1.985 0.000 32.691 65.324 590.000 0.000 0.000 1.392 0.000 32.588 66.020 600.000 0.000 0.000 0.911 0.000 31.848 67.241 610.000 0.000 0.000 0.608 0.000 30.964 68.428 620.000 0.000 0.000 0.421 0.000 29.773 69.806 630.000 0.000 0.000 0.365 0.000 33.972 65.663 640.000 0.000 0.000 0.287 0.000 33.825 65.888 650.000 0.000 0.000 0.246 0.000 33.289 66.464 1 COMPARISON SPECTRA NUMBER 10 RESIDUAL 380.00 * 2 1 S * 5.3642D-04 390.00 * 2 1 S * 1.9943D-04 400.00 * 2 1 S * 4.4550D-05 410.00 * 2 1 S *-4.0246D-04 420.00 * 2 1 S *-3.2139D-04 430.00 * + + 2 + + +1 + + S + + *-9.6955D-04 440.00 * 2 1 TE *-1.1923D-03 450.00 * 2 1 S *-1.2456D-03 460.00 * 2 1 TE *-1.4206D-03 470.00 * 2 1 S *-3.9941D-04 480.00 * 2 1 S *-2.8386D-04 490.00 * 2 1 S * 9.2900D-04 500.00 * 2 1 ET * 2.4656D-03 510.00 * 2 1 S * 3.5946D-03 520.00 * 2 1 ET * 4.2239D-03 530.00 * 21 + ET + + + + + + + + * 4.5906D-03 540.00 * 12 S * 4.3238D-03 550.00 * 12 ET * 3.0632D-03 560.00 ** S * 1.5963D-03 570.00 *S * 7.4068D-04 580.00 *S * 5.1843D-04 590.00 * * 5.0846D-04 600.00 * * 5.4556D-04 610.00 * * 5.4453D-04 620.00 * * 5.7502D-04 630.00 * + + + + + + + + + * 4.9596D-04 640.00 * * 5.1810D-04 650.00 * * 4.7867D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 10 = 1.9505D-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 0.222 0.000 65.861 33.917 390.000 0.000 0.000 0.194 0.000 66.929 32.876 400.000 0.000 0.000 0.172 0.000 67.596 32.232 410.000 0.000 0.000 0.156 0.000 67.831 32.014 420.000 0.000 0.000 0.145 0.000 67.943 31.912 430.000 0.000 0.000 0.143 0.000 68.136 31.721 440.000 0.000 0.000 0.152 0.000 68.190 31.659 450.000 0.000 0.000 0.171 0.000 68.268 31.560 460.000 0.000 0.000 0.199 0.000 68.448 31.352 470.000 0.000 0.000 0.232 0.000 68.471 31.297 480.000 0.000 0.000 0.278 0.000 68.050 31.672 490.000 0.000 0.000 0.342 0.000 66.939 32.719 500.000 0.000 0.000 0.415 0.000 64.873 34.712 510.000 0.000 0.000 0.493 0.000 62.022 37.485 520.000 0.000 0.000 0.614 0.000 58.195 41.191 530.000 0.000 0.000 0.849 0.000 53.040 46.112 540.000 0.000 0.000 1.204 0.000 47.549 51.248 550.000 0.000 0.000 1.534 0.000 44.229 54.237 560.000 0.000 0.000 1.638 0.000 44.145 54.217 570.000 0.000 0.000 1.522 0.000 46.134 52.344 580.000 0.000 0.000 1.200 0.000 47.311 51.489 590.000 0.000 0.000 0.841 0.000 47.143 52.016 600.000 0.000 0.000 0.553 0.000 46.257 53.190 610.000 0.000 0.000 0.371 0.000 45.212 54.417 620.000 0.000 0.000 0.258 0.000 43.805 55.936 630.000 0.000 0.000 0.218 0.000 48.611 51.171 640.000 0.000 0.000 0.172 0.000 48.440 51.388 650.000 0.000 0.000 0.148 0.000 47.836 52.016 1 COMPARISON SPECTRA NUMBER 11 RESIDUAL 380.00 * 2 1 S * 7.4221D-06 390.00 * 2 1 S * 1.7078D-04 400.00 * 2 1 S * 5.3310D-04 410.00 * 2 1 S * 9.3093D-04 420.00 * 2 1 S * 1.0596D-03 430.00 * + 2 + + + + + 1 + S + + * 1.2236D-03 440.00 * 2 1 S * 1.0450D-03 450.00 * 2 1 ET * 1.2890D-03 460.00 * 2 1 S * 1.3262D-03 470.00 * 2 1 S * 1.4153D-03 480.00 * 2 1 S * 1.5666D-03 490.00 * 2 1 S * 8.8392D-04 500.00 * 2 1 S * 4.7935D-04 510.00 * 2 1 S *-1.8774D-04 520.00 * 2 1 S *-6.0121D-04 530.00 * 2 + S + + + + + + + + *-6.1100D-04 540.00 * 2 1 S *-5.9274D-04 550.00 * 21 S *-4.8887D-04 560.00 ** S *-6.3295D-04 570.00 *S *-6.4625D-04 580.00 *S *-6.2600D-04 590.00 * *-6.0749D-04 600.00 * *-6.1720D-04 610.00 * *-6.6694D-04 620.00 * *-6.4583D-04 630.00 * + + + + + + + + + *-6.0418D-04 640.00 * *-6.2469D-04 650.00 * *-5.2354D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 11 = 8.5467D-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 0.114 0.000 78.805 21.081 390.000 0.000 0.000 0.099 0.000 79.592 20.308 400.000 0.000 0.000 0.087 0.000 80.078 19.834 410.000 0.000 0.000 0.079 0.000 80.248 19.673 420.000 0.000 0.000 0.074 0.000 80.328 19.598 430.000 0.000 0.000 0.072 0.000 80.468 19.459 440.000 0.000 0.000 0.077 0.000 80.508 19.416 450.000 0.000 0.000 0.087 0.000 80.566 19.347 460.000 0.000 0.000 0.101 0.000 80.699 19.201 470.000 0.000 0.000 0.118 0.000 80.718 19.165 480.000 0.000 0.000 0.141 0.000 80.418 19.442 490.000 0.000 0.000 0.175 0.000 79.612 20.213 500.000 0.000 0.000 0.214 0.000 78.083 21.702 510.000 0.000 0.000 0.259 0.000 75.910 23.831 520.000 0.000 0.000 0.330 0.000 72.876 26.794 530.000 0.000 0.000 0.471 0.000 68.566 30.964 540.000 0.000 0.000 0.691 0.000 63.665 35.643 550.000 0.000 0.000 0.901 0.000 60.538 38.561 560.000 0.000 0.000 0.963 0.000 60.464 38.574 570.000 0.000 0.000 0.882 0.000 62.363 36.754 580.000 0.000 0.000 0.690 0.000 63.444 35.866 590.000 0.000 0.000 0.484 0.000 63.259 36.256 600.000 0.000 0.000 0.320 0.000 62.405 37.275 610.000 0.000 0.000 0.216 0.000 61.398 38.386 620.000 0.000 0.000 0.152 0.000 60.030 39.818 630.000 0.000 0.000 0.124 0.000 64.569 35.306 640.000 0.000 0.000 0.098 0.000 64.409 35.493 650.000 0.000 0.000 0.085 0.000 63.850 36.065 1 COMPARISON SPECTRA NUMBER 12 RESIDUAL 380.00 * 2 1 S * 4.6146D-04 390.00 * 2 1 S * 1.1460D-03 400.00 * 2 1 S * 1.7122D-03 410.00 * 2 1 S * 1.9076D-03 420.00 * 2 1 S * 2.1306D-03 430.00 * 2+ + + + + + 1+ ET+ + * 2.4833D-03 440.00 * 2 1 ET * 2.5300D-03 450.00 * 2 1 S * 2.6622D-03 460.00 * 2 1 ET * 2.8562D-03 470.00 * 2 1 S * 2.5519D-03 480.00 * 2 1 S * 2.4910D-03 490.00 * 2 1 S * 1.3227D-03 500.00 * 2 1 S *-6.6382D-05 510.00 * 2 1 S *-1.3445D-03 520.00 * 2 1 TE *-2.2267D-03 530.00 * 2 +1 S + + + + + + + + *-2.5819D-03 540.00 * 2 1 S *-2.2566D-03 550.00 *2 1 S *-1.2871D-03 560.00 * S *-5.8695D-04 570.00 *S *-8.6593D-05 580.00 * * 6.6847D-06 590.00 * *-4.6783D-05 600.00 * * 9.6306D-07 610.00 * *-5.4081D-05 620.00 * * 2.3963D-05 630.00 * + + + + + + + + + * 1.0546D-04 640.00 * * 1.2122D-04 650.00 * * 1.4809D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 12 = 1.7041D-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 0.064 0.000 86.847 13.089 390.000 0.000 0.000 0.055 0.000 87.383 12.562 400.000 0.000 0.000 0.048 0.000 87.711 12.240 410.000 0.000 0.000 0.044 0.000 87.825 12.131 420.000 0.000 0.000 0.041 0.000 87.879 12.080 430.000 0.000 0.000 0.040 0.000 87.973 11.986 440.000 0.000 0.000 0.043 0.000 88.000 11.957 450.000 0.000 0.000 0.048 0.000 88.040 11.912 460.000 0.000 0.000 0.056 0.000 88.130 11.814 470.000 0.000 0.000 0.065 0.000 88.144 11.791 480.000 0.000 0.000 0.078 0.000 87.943 11.979 490.000 0.000 0.000 0.097 0.000 87.400 12.503 500.000 0.000 0.000 0.120 0.000 86.356 13.523 510.000 0.000 0.000 0.147 0.000 84.845 15.008 520.000 0.000 0.000 0.190 0.000 82.682 17.128 530.000 0.000 0.000 0.277 0.000 79.496 20.227 540.000 0.000 0.000 0.417 0.000 75.703 23.879 550.000 0.000 0.000 0.553 0.000 73.183 26.265 560.000 0.000 0.000 0.591 0.000 73.125 26.284 570.000 0.000 0.000 0.536 0.000 74.669 24.795 580.000 0.000 0.000 0.417 0.000 75.527 24.056 590.000 0.000 0.000 0.293 0.000 75.369 24.338 600.000 0.000 0.000 0.194 0.000 74.675 25.131 610.000 0.000 0.000 0.132 0.000 73.853 26.015 620.000 0.000 0.000 0.093 0.000 72.727 27.179 630.000 0.000 0.000 0.075 0.000 76.391 23.535 640.000 0.000 0.000 0.059 0.000 76.263 23.678 650.000 0.000 0.000 0.051 0.000 75.820 24.129 1 COMPARISON SPECTRA NUMBER 13 RESIDUAL 380.00 * 2 1 S *-2.4662D-04 390.00 * 2 1 S * 2.7849D-04 400.00 * 2 1 S * 4.1035D-04 410.00 * 2 1 ET * 7.5990D-04 420.00 * 2 1 S * 6.1839D-04 430.00 * 2 + + + + + + + 1 S+ + * 1.2781D-03 440.00 * 2 1 S * 1.5697D-03 450.00 * 2 1 ET * 1.6357D-03 460.00 * 2 1 S * 1.6356D-03 470.00 * 2 1 S * 1.1982D-03 480.00 * 2 1 S * 1.0875D-03 490.00 * 2 1 S * 9.0940D-05 500.00 * 2 1 S *-1.5809D-03 510.00 * 2 1 S *-2.8555D-03 520.00 * 2 1 S *-3.4294D-03 530.00 *2 + 1 S + + + + + + + + *-3.9176D-03 540.00 *2 1S *-3.3976D-03 550.00 * 1S *-2.1329D-03 560.00 * S *-8.6417D-04 570.00 *S *-1.8345D-04 580.00 * *-3.7921D-06 590.00 * *-1.5109D-04 600.00 * *-1.0429D-04 610.00 * *-9.9597D-05 620.00 * *-1.8557D-04 630.00 * + + + + + + + + + *-1.5359D-05 640.00 * * 2.3398D-05 650.00 * *-3.3416D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 13 = 1.6179D-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 0.037 0.000 91.885 8.078 390.000 0.000 0.000 0.032 0.000 92.234 7.734 400.000 0.000 0.000 0.028 0.000 92.447 7.525 410.000 0.000 0.000 0.025 0.000 92.521 7.454 420.000 0.000 0.000 0.024 0.000 92.556 7.421 430.000 0.000 0.000 0.023 0.000 92.617 7.360 440.000 0.000 0.000 0.025 0.000 92.634 7.341 450.000 0.000 0.000 0.028 0.000 92.660 7.312 460.000 0.000 0.000 0.032 0.000 92.718 7.250 470.000 0.000 0.000 0.038 0.000 92.727 7.235 480.000 0.000 0.000 0.045 0.000 92.598 7.357 490.000 0.000 0.000 0.056 0.000 92.247 7.697 500.000 0.000 0.000 0.070 0.000 91.566 8.364 510.000 0.000 0.000 0.086 0.000 90.570 9.344 520.000 0.000 0.000 0.112 0.000 89.120 10.768 530.000 0.000 0.000 0.166 0.000 86.933 12.901 540.000 0.000 0.000 0.255 0.000 84.246 15.500 550.000 0.000 0.000 0.341 0.000 82.408 17.250 560.000 0.000 0.000 0.365 0.000 82.367 17.268 570.000 0.000 0.000 0.329 0.000 83.499 16.172 580.000 0.000 0.000 0.255 0.000 84.118 15.627 590.000 0.000 0.000 0.179 0.000 84.000 15.821 600.000 0.000 0.000 0.119 0.000 83.492 16.388 610.000 0.000 0.000 0.081 0.000 82.889 17.030 620.000 0.000 0.000 0.058 0.000 82.056 17.886 630.000 0.000 0.000 0.045 0.000 84.729 15.225 640.000 0.000 0.000 0.036 0.000 84.637 15.327 650.000 0.000 0.000 0.031 0.000 84.318 15.651 1 COMPARISON SPECTRA NUMBER 14 RESIDUAL 380.00 * 2 1 S *-3.6461D-04 390.00 * 2 1 S *-2.7239D-04 400.00 * 2 1 S *-5.2741D-04 410.00 * 2 1 S *-3.3283D-04 420.00 * 2 1 S *-5.5840D-04 430.00 * 2 + + + + + + + 1 + + *-7.4385D-05 440.00 * 2 1 S * 5.2226D-04 450.00 * 2 1 S * 5.4243D-04 460.00 * 2 1 S * 5.2099D-04 470.00 * 2 1 S * 1.7448D-04 480.00 * 2 1 S * 1.7963D-04 490.00 * 2 1 S *-5.9292D-04 500.00 * 2 1 S *-2.0290D-03 510.00 *2 1 S *-3.0195D-03 520.00 *2 1S *-3.6147D-03 530.00 *2 + 1TE + + + + + + + + *-3.9898D-03 540.00 * 1S *-3.6297D-03 550.00 * S *-2.2913D-03 560.00 * S *-9.2534D-04 570.00 *S *-1.6988D-04 580.00 * *-4.1820D-05 590.00 * *-4.1515D-05 600.00 * *-2.2377D-04 610.00 * *-1.7623D-04 620.00 * *-2.3636D-04 630.00 * + + + + + + + + + *-2.3114D-06 640.00 * *-4.7016D-05 650.00 * *-9.2090D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 14 = 1.5670D-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 0.020 0.000 95.481 4.499 390.000 0.000 0.000 0.017 0.000 95.683 4.300 400.000 0.000 0.000 0.015 0.000 95.805 4.180 410.000 0.000 0.000 0.014 0.000 95.848 4.139 420.000 0.000 0.000 0.013 0.000 95.868 4.120 430.000 0.000 0.000 0.012 0.000 95.903 4.085 440.000 0.000 0.000 0.013 0.000 95.913 4.074 450.000 0.000 0.000 0.015 0.000 95.928 4.058 460.000 0.000 0.000 0.017 0.000 95.961 4.022 470.000 0.000 0.000 0.020 0.000 95.967 4.013 480.000 0.000 0.000 0.024 0.000 95.893 4.083 490.000 0.000 0.000 0.030 0.000 95.691 4.279 500.000 0.000 0.000 0.037 0.000 95.297 4.665 510.000 0.000 0.000 0.046 0.000 94.716 5.238 520.000 0.000 0.000 0.061 0.000 93.861 6.078 530.000 0.000 0.000 0.091 0.000 92.548 7.362 540.000 0.000 0.000 0.141 0.000 90.895 8.963 550.000 0.000 0.000 0.191 0.000 89.740 10.069 560.000 0.000 0.000 0.204 0.000 89.714 10.081 570.000 0.000 0.000 0.183 0.000 90.429 9.387 580.000 0.000 0.000 0.141 0.000 90.816 9.043 590.000 0.000 0.000 0.099 0.000 90.740 9.160 600.000 0.000 0.000 0.066 0.000 90.421 9.513 610.000 0.000 0.000 0.045 0.000 90.039 9.915 620.000 0.000 0.000 0.032 0.000 89.510 10.458 630.000 0.000 0.000 0.025 0.000 91.192 8.783 640.000 0.000 0.000 0.020 0.000 91.134 8.846 650.000 0.000 0.000 0.017 0.000 90.936 9.047