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 Snazoxs, komplexy s Cd Dagmar Pavelkov  METAL1 METAL2 LIGAND1 LIGAND2 PROTON HYDROXO ******** ******** ********* ********* ******** ********* CD ABSENT SX ABSENT ABSENT ABSENT SPECIES FORMULA LOG BETA F OR V MOL.ABS. 1 CD(1)SX(1).................... 5.0000 VARY VARY 2 CD(1)SX(2).................... 10.0000 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... SX THE MOL. ABS. OF ALL OTHER COMPONENTS WILL BE FIXED THE FOLLOWING SPECIES AND/OR COMPLEXES HAVE FIXED (ZERO OR READ IN) MOL.ABS. CD 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 17 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 0.3727 0.4046 0.4459 0.4883 0.5300 0.5751 0.6137 0.6543 0.7150 0.7897 0.8628 0.9234 0.9701 0.9837 0.9414 0.8554 0.7641 0.6772 0.5712 0.4281 0.2732 0.1556 0.0854 0.0483 0.0279 0.0163 0.0092 0.0052 2 0.3765 0.4060 0.4465 0.4898 0.5337 0.5807 0.6211 0.6629 0.7218 0.7917 0.8586 0.9119 0.9512 0.9593 0.9147 0.8303 0.7398 0.6540 0.5505 0.4140 0.2685 0.1588 0.0931 0.0568 0.0348 0.0210 0.0122 0.0068 3 0.3810 0.4070 0.4462 0.4904 0.5372 0.5869 0.6297 0.6729 0.7295 0.7929 0.8513 0.8951 0.9244 0.9250 0.8787 0.7956 0.7069 0.6227 0.5233 0.3958 0.2627 0.1635 0.1036 0.0681 0.0439 0.0271 0.0160 0.0089 4 0.3860 0.4078 0.4452 0.4904 0.5405 0.5933 0.6390 0.6841 0.7382 0.7944 0.8434 0.8776 0.8948 0.8875 0.8387 0.7559 0.6695 0.5874 0.4931 0.3761 0.2570 0.1693 0.1156 0.0809 0.0542 0.0341 0.0201 0.0111 5 0.3948 0.4107 0.4457 0.4926 0.5471 0.6046 0.6547 0.7023 0.7527 0.7989 0.8349 0.8553 0.8589 0.8388 0.7836 0.7013 0.6174 0.5381 0.4506 0.3491 0.2490 0.1763 0.1308 0.0971 0.0678 0.0440 0.0267 0.0156 6 0.4034 0.4141 0.4470 0.4957 0.5549 0.6172 0.6716 0.7215 0.7687 0.8057 0.8297 0.8370 0.8266 0.7941 0.7317 0.6483 0.5648 0.4872 0.4062 0.3182 0.2354 0.1760 0.1374 0.1053 0.0745 0.0482 0.0285 0.0157 7 0.4181 0.4238 0.4547 0.5058 0.5700 0.6376 0.6966 0.7485 0.7926 0.8205 0.8334 0.8280 0.8037 0.7581 0.6864 0.5989 0.5133 0.4352 0.3603 0.2844 0.2170 0.1691 0.1364 0.1067 0.0762 0.0495 0.0292 0.0161 8 0.4367 0.4379 0.4676 0.5210 0.5901 0.6627 0.7260 0.7798 0.8204 0.8413 0.8447 0.8287 0.7922 0.7340 0.6524 0.5586 0.4686 0.3889 0.3172 0.2508 0.1948 0.1552 0.1273 0.1002 0.0718 0.0465 0.0274 0.0151 9 0.4535 0.4519 0.4810 0.5362 0.6090 0.6857 0.7522 0.8070 0.8455 0.8614 0.8583 0.8350 0.7901 0.7226 0.6329 0.5332 0.4384 0.3570 0.2868 0.2260 0.1767 0.1419 0.1169 0.0922 0.0660 0.0428 0.0253 0.0141 10 0.4690 0.4653 0.4940 0.5507 0.6270 0.7070 0.7764 0.8319 0.8686 0.8806 0.8724 0.8434 0.7917 0.7166 0.6197 0.5142 0.4151 0.3310 0.2613 0.2038 0.1589 0.1274 0.1042 0.0818 0.0579 0.0370 0.0216 0.0118 11 0.4847 0.4794 0.5076 0.5660 0.6458 0.7292 0.8011 0.8574 0.8922 0.9004 0.8877 0.8537 0.7958 0.7135 0.6097 0.4984 0.3949 0.3078 0.2383 0.1833 0.1416 0.1125 0.0915 0.0712 0.0501 0.0319 0.0186 0.0101 12 0.5000 0.4930 0.5204 0.5803 0.6631 0.7502 0.8250 0.8822 0.9152 0.9206 0.9040 0.8662 0.8029 0.7140 0.6038 0.4867 0.3782 0.2878 0.2177 0.1641 0.1247 0.0975 0.0782 0.0601 0.0418 0.0263 0.0154 0.0083 13 0.5128 0.5049 0.5325 0.5942 0.6800 0.7702 0.8470 0.9045 0.9376 0.9409 0.9199 0.8776 0.8096 0.7152 0.5988 0.4766 0.3639 0.2708 0.1999 0.1474 0.1097 0.0843 0.0664 0.0502 0.0346 0.0216 0.0126 0.0069 14 0.5229 0.5143 0.5421 0.6054 0.6938 0.7866 0.8653 0.9233 0.9567 0.9578 0.9342 0.8875 0.8158 0.7165 0.5949 0.4681 0.3518 0.2561 0.1845 0.1326 0.0962 0.0721 0.0553 0.0410 0.0278 0.0172 0.0098 0.0054 15 0.5291 0.5201 0.5480 0.6123 0.7024 0.7971 0.8771 0.9359 0.9695 0.9695 0.9443 0.8949 0.8204 0.7177 0.5924 0.4623 0.3433 0.2457 0.1734 0.1218 0.0865 0.0633 0.0473 0.0343 0.0230 0.0142 0.0081 0.0045 16 0.5312 0.5218 0.5495 0.6143 0.7051 0.8007 0.8813 0.9409 0.9749 0.9748 0.9489 0.8982 0.8220 0.7171 0.5898 0.4575 0.3369 0.2380 0.1653 0.1139 0.0792 0.0564 0.0410 0.0291 0.0193 0.0117 0.0066 0.0037 17 0.5310 0.5216 0.5494 0.6141 0.7050 0.8006 0.8816 0.9418 0.9765 0.9772 0.9516 0.9008 0.8243 0.7188 0.5908 0.4580 0.3366 0.2370 0.1636 0.1122 0.0777 0.0543 0.0382 0.0263 0.0172 0.0104 0.0060 0.0034 TRACE= 9.013075 FOR SECOND MOMENT OF ABSORBANCE MATRIX (SQUARE MATRIX) OF N= 28 COLUMNS AND 17 ROWS I(RANK) EIGENVALUE SUM OF EIGENV. TRACE MINUS SUM OF E. DEGREE OF FR. RESID.STAND.DEV. 1 8.829946 8.829947 0.183129 27 0.082356 2 0.179429 9.009376 0.003700 26 0.011928 3 0.003684 9.013060 0.000015 25 0.000779 4 0.000010 9.013070 0.000005 24 0.000440 5 0.000004 9.013074 0.000001 23 0.000186 6 0.000000 9.013074 0.000001 22 0.000153 7 0.000000 9.013074 0.000000 21 0.000112 8 0.000000 9.013074 0.000000 20 0.000085 9 0.000000 9.013074 0.000000 19 0.000082 10 0.000000 9.013074 0.000000 18 0.000078 11 0.000000 9.013074 0.000000 17 0.000076 12 0.000000 9.013074 0.000000 16 0.000074 13 0.000000 9.013074 0.000000 15 0.000072 14 0.000000 9.013074 0.000000 14 0.000070 15 0.000000 9.013074 0.000000 13 0.000069 16 0.000000 9.013074 0.000000 12 0.000067 17 0.000000 9.013074 0.000000 11 0.000065 18 0.000000 9.013074 0.000000 10 0.000062 19 0.000000 9.013074 0.000000 9 0.000059 20 0.000000 9.013074 0.000000 8 0.000057 21 0.000000 9.013074 0.000000 7 0.000055 22 0.000000 9.013074 0.000000 6 0.000053 23 0.000000 9.013074 0.000000 5 0.000052 24 0.000000 9.013074 0.000000 4 0.000051 25 0.000000 9.013074 0.000000 3 0.000049 26 0.000000 9.013074 0.000000 2 0.000047 27 0.000000 9.013074 0.000000 1 0.000043 SEARCH OF FATAL ABSORBANCE VALUES AND FOLLOWING CORRECTIONS SOL. WAVELENGTH AND CORRECTION 12 1 -0.003 17 1 0.003 2 0.002 10 -0.003 11 -0.003 TRACE= 9.012620 FOR SECOND MOMENT OF ABSORBANCE MATRIX (SQUARE MATRIX) OF N= 28 COLUMNS AND 17 ROWS I(RANK) EIGENVALUE SUM OF EIGENV. TRACE MINUS SUM OF E. DEGREE OF FR. RESID.STAND.DEV. 1 8.829509 8.829509 0.183111 27 0.082352 2 0.179414 9.008923 0.003698 26 0.011925 3 0.003685 9.012608 0.000013 25 0.000715 4 0.000008 9.012615 0.000005 24 0.000464 5 0.000004 9.012619 0.000001 23 0.000245 6 0.000001 9.012620 0.000001 22 0.000181 7 0.000000 9.012620 0.000000 21 0.000151 8 0.000000 9.012620 0.000000 20 0.000116 9 0.000000 9.012620 0.000000 19 0.000081 10 0.000000 9.012620 0.000000 18 0.000075 11 0.000000 9.012620 0.000000 17 0.000072 12 0.000000 9.012620 0.000000 16 0.000070 13 0.000000 9.012620 0.000000 15 0.000067 14 0.000000 9.012620 0.000000 14 0.000065 15 0.000000 9.012620 0.000000 13 0.000062 16 0.000000 9.012620 0.000000 12 0.000059 17 0.000000 9.012620 0.000000 11 0.000057 18 0.000000 9.012620 0.000000 10 0.000056 19 0.000000 9.012620 0.000000 9 0.000054 20 0.000000 9.012620 0.000000 8 0.000053 21 0.000000 9.012620 0.000000 7 0.000052 22 0.000000 9.012620 0.000000 6 0.000050 23 0.000000 9.012620 0.000000 5 0.000047 24 0.000000 9.012620 0.000000 4 0.000044 25 0.000000 9.012620 0.000000 3 0.000042 26 0.000000 9.012620 0.000000 2 0.000040 27 0.000000 9.012620 0.000000 1 0.000038 KNOWN AND FIXED MOLAR ABSORPTIVITIES HEADING 1#REFERS TO THE SPECIES CD 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 1Snazoxs, komplexy s Cd Dagmar Pavelkov  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 2.5400D-05 0.0000D-01 7.7300D-04 0.0000D-01 5.200 0.101 30.43 0.00 0.00 0.00 0.01********** 2 5.0900D-05 0.0000D-01 7.7300D-04 0.0000D-01 5.200 0.101 15.19 0.00 0.00 0.00 0.01********** 3 8.4800D-05 0.0000D-01 7.7300D-04 0.0000D-01 5.200 0.101 9.12 0.00 0.00 0.00 0.01********** 4 1.2700D-04 0.0000D-01 7.7300D-04 0.0000D-01 5.200 0.101 6.09 0.00 0.00 0.00 0.01********** 5 1.8600D-04 0.0000D-01 7.7300D-04 0.0000D-01 5.200 0.101 4.16 0.00 0.00 0.00 0.01********** 6 2.5400D-04 0.0000D-01 7.7300D-04 0.0000D-01 5.190 0.101 3.04 0.00 0.00 0.00 0.01********** 7 3.3900D-04 0.0000D-01 7.7200D-04 0.0000D-01 5.190 0.101 2.28 0.00 0.00 0.00 0.01********** 8 4.4100D-04 0.0000D-01 7.7200D-04 0.0000D-01 5.180 0.101 1.75 0.00 0.00 0.00 0.01********** 9 5.5000D-04 0.0000D-01 7.7200D-04 0.0000D-01 5.180 0.101 1.40 0.00 0.00 0.00 0.01********** 10 6.7700D-04 0.0000D-01 7.7200D-04 0.0000D-01 5.170 0.101 1.14 0.00 0.00 0.00 0.01********** 11 8.4600D-04 0.0000D-01 7.7200D-04 0.0000D-01 5.170 0.101 0.91 0.00 0.00 0.00 0.01********** 12 1.1000D-03 0.0000D-01 7.7100D-04 0.0000D-01 5.170 0.101 0.70 0.00 0.00 0.00 0.01********** 13 1.4790D-03 0.0000D-01 7.7100D-04 0.0000D-01 5.160 0.101 0.52 0.00 0.00 0.00 0.01********** 14 2.1100D-03 0.0000D-01 7.7000D-04 0.0000D-01 5.160 0.101 0.36 0.00 0.00 0.00 0.01********** 15 3.1580D-03 0.0000D-01 7.6800D-04 0.0000D-01 5.150 0.101 0.24 0.00 0.00 0.00 0.01********** 16 5.0340D-03 0.0000D-01 7.6500D-04 0.0000D-01 5.150 0.101 0.15 0.00 0.00 0.00 0.01********** 17 7.5130D-03 0.0000D-01 7.6100D-04 0.0000D-01 5.140 0.101 0.10 0.00 0.00 0.00 0.01********** INTERMEDIATE CALCULATIONS COEFFICIENT MATRIX CC = 0.152518D+00 -0.733426D-01 CC = -0.733426D-01 0.357137D-01 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.417425D-01 DE = 0.414855D-02 CK= -0.214495D-01 DE = -0.189961D-02 BC(INVERT) = 0.526378D+03 0.108098D+04 BC(INVERT) = 0.108098D+04 0.224794D+04 EXTREME OVERSHIFT, VARIABLE CONSTANT NO. 1 X(I)=-1.214E+00 EXTREME OVERSHIFT, VARIABLE CONSTANT NO. 2 X(I)=-3.094E+00 CORRELATION MATRIX 0.100000D+01 0.993752D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA WITH THE INPUT#CONSTANTS IS 6.9779D-03 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.0493D-02 1 4.5000 0.2407 SHIFT= -0.5000 2 9.5000 0.4975 SHIFT= -0.5000 1 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.719273D-01 -0.338897D-01 CC = -0.338897D-01 0.168990D-01 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.497394D-01 DE = 0.242790D-02 CK= -0.251436D-01 DE = -0.104081D-02 BC(INVERT) = 0.252266D+03 0.505900D+03 BC(INVERT) = 0.505900D+03 0.107372D+04 EXTREME OVERSHIFT, VARIABLE CONSTANT NO. 2 X(I)=-1.834E+00 CORRELATION MATRIX 0.100000D+01 0.972053D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 9.4816D-03 1 4.3274 0.1506 SHIFT= -0.1726 2 9.0000 0.3107 SHIFT= -0.5000 2 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.893600D-01 -0.414865D-01 CC = -0.414865D-01 0.210447D-01 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.504798D-01 DE = 0.276129D-02 CK= -0.250247D-01 DE = -0.112843D-02 BC(INVERT) = 0.132007D+03 0.260233D+03 BC(INVERT) = 0.260233D+03 0.560528D+03 OVERSHIFT, VARIABLE CONSTANT NO. 2 X(I)=-8.906E-01 CORRELATION MATRIX 0.100000D+01 0.956675D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 3.9020D-03 1 4.4789 0.0448 SHIFT= 0.1514 2 8.5547 0.0924 SHIFT= -0.4453 3 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.176124D+00 -0.765280D-01 CC = -0.765280D-01 0.353180D-01 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.182146D-01 DE = 0.451971D-02 CK= -0.846429D-02 DE = -0.176896D-02 BC(INVERT) = 0.970786D+02 0.210353D+03 BC(INVERT) = 0.210353D+03 0.484113D+03 CORRELATION MATRIX 0.100000D+01 0.970316D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 3.2028D-03 1 4.4666 0.0316 SHIFT= -0.0122 2 8.2885 0.0705 SHIFT= -0.2662 4 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.174986D+00 -0.710714D-01 CC = -0.710714D-01 0.309641D-01 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.146131D-03 DE = 0.457358D-02 CK= 0.137895D-03 DE = -0.167842D-02 BC(INVERT) = 0.843408D+02 0.193586D+03 BC(INVERT) = 0.193586D+03 0.476631D+03 CORRELATION MATRIX 0.100000D+01 0.965527D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 3.1974D-03 1 4.5056 0.0294 SHIFT= 0.0390 2 8.3826 0.0698 SHIFT= 0.0940 5 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.177938D+00 -0.735424D-01 CC = -0.735424D-01 0.323994D-01 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.135396D-03 DE = 0.460842D-02 CK= -0.108320D-03 DE = -0.172363D-02 BC(INVERT) = 0.908570D+02 0.206234D+03 BC(INVERT) = 0.206234D+03 0.498989D+03 CORRELATION MATRIX 0.100000D+01 0.968579D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 3.1970D-03 1 4.4956 0.0305 SHIFT= -0.0100 2 8.3564 0.0714 SHIFT= -0.0261 6 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.177141D+00 -0.728518D-01 CC = -0.728518D-01 0.319892D-01 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.197435D-04 DE = 0.459922D-02 CK= 0.239299D-04 DE = -0.171104D-02 BC(INVERT) = 0.890507D+02 0.202803D+03 BC(INVERT) = 0.202803D+03 0.493121D+03 CORRELATION MATRIX 0.100000D+01 0.967784D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 3.1970D-03 1 4.4987 0.0302 SHIFT= 0.0031 2 8.3642 0.0710 SHIFT= 0.0078 7 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.177381D+00 -0.730570D-01 CC = -0.730570D-01 0.321101D-01 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.740436D-05 DE = 0.460202D-02 CK= -0.764028D-05 DE = -0.171479D-02 BC(INVERT) = 0.895928D+02 0.203842D+03 BC(INVERT) = 0.203842D+03 0.494925D+03 CORRELATION MATRIX 0.100000D+01 0.968027D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 3.1970D-03 1 4.4978 0.0303 SHIFT= -0.0009 2 8.3619 0.0711 SHIFT= -0.0023 8 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.177311D+00 -0.729971D-01 CC = -0.729971D-01 0.320747D-01 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.202899D-05 DE = 0.460121D-02 CK= 0.218375D-05 DE = -0.171370D-02 BC(INVERT) = 0.894350D+02 0.203540D+03 BC(INVERT) = 0.203540D+03 0.494403D+03 CORRELATION MATRIX 0.100000D+01 0.967956D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 3.1970D-03 1 4.4981 0.0302 SHIFT= 0.0003 2 8.3626 0.0711 SHIFT= 0.0007 9 CYCLE(S) CALCULATED *** CONVERGENCE ACHIEVED IN 9 CYCLES *** ***************************************************************************************************************************** ABSORBANCE MATRIX FOR 17 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 0.3727 0.4046 0.4459 0.4883 0.5300 0.5751 0.6137 0.6543 0.7150 0.7897 0.8628 0.9234 0.9701 0.9837 0.9414 0.8554 0.7641 0.6772 0.5712 0.4281 0.2732 0.1556 0.0854 0.0483 0.0279 0.0163 0.0092 0.0052 2 0.3765 0.4060 0.4465 0.4898 0.5337 0.5807 0.6211 0.6629 0.7218 0.7917 0.8586 0.9119 0.9512 0.9593 0.9147 0.8303 0.7398 0.6540 0.5505 0.4140 0.2685 0.1588 0.0931 0.0568 0.0348 0.0210 0.0122 0.0068 3 0.3810 0.4070 0.4462 0.4904 0.5372 0.5869 0.6297 0.6729 0.7295 0.7929 0.8513 0.8951 0.9244 0.9250 0.8787 0.7956 0.7069 0.6227 0.5233 0.3958 0.2627 0.1635 0.1036 0.0681 0.0439 0.0271 0.0160 0.0089 4 0.3860 0.4078 0.4452 0.4904 0.5405 0.5933 0.6390 0.6841 0.7382 0.7944 0.8434 0.8776 0.8948 0.8875 0.8387 0.7559 0.6695 0.5874 0.4931 0.3761 0.2570 0.1693 0.1156 0.0809 0.0542 0.0341 0.0201 0.0111 5 0.3948 0.4107 0.4457 0.4926 0.5471 0.6046 0.6547 0.7023 0.7527 0.7989 0.8349 0.8553 0.8589 0.8388 0.7836 0.7013 0.6174 0.5381 0.4506 0.3491 0.2490 0.1763 0.1308 0.0971 0.0678 0.0440 0.0267 0.0156 6 0.4034 0.4141 0.4470 0.4957 0.5549 0.6172 0.6716 0.7215 0.7687 0.8057 0.8297 0.8370 0.8266 0.7941 0.7317 0.6483 0.5648 0.4872 0.4062 0.3182 0.2354 0.1760 0.1374 0.1053 0.0745 0.0482 0.0285 0.0157 7 0.4181 0.4238 0.4547 0.5058 0.5700 0.6376 0.6966 0.7485 0.7926 0.8205 0.8334 0.8280 0.8037 0.7581 0.6864 0.5989 0.5133 0.4352 0.3603 0.2844 0.2170 0.1691 0.1364 0.1067 0.0762 0.0495 0.0292 0.0161 8 0.4367 0.4379 0.4676 0.5210 0.5901 0.6627 0.7260 0.7798 0.8204 0.8413 0.8447 0.8287 0.7922 0.7340 0.6524 0.5586 0.4686 0.3889 0.3172 0.2508 0.1948 0.1552 0.1273 0.1002 0.0718 0.0465 0.0274 0.0151 9 0.4535 0.4519 0.4810 0.5362 0.6090 0.6857 0.7522 0.8070 0.8455 0.8614 0.8583 0.8350 0.7901 0.7226 0.6329 0.5332 0.4384 0.3570 0.2868 0.2260 0.1767 0.1419 0.1169 0.0922 0.0660 0.0428 0.0253 0.0141 10 0.4690 0.4653 0.4940 0.5507 0.6270 0.7070 0.7764 0.8319 0.8686 0.8806 0.8724 0.8434 0.7917 0.7166 0.6197 0.5142 0.4151 0.3310 0.2613 0.2038 0.1589 0.1274 0.1042 0.0818 0.0579 0.0370 0.0216 0.0118 11 0.4847 0.4794 0.5076 0.5660 0.6458 0.7292 0.8011 0.8574 0.8922 0.9004 0.8877 0.8537 0.7958 0.7135 0.6097 0.4984 0.3949 0.3078 0.2383 0.1833 0.1416 0.1125 0.0915 0.0712 0.0501 0.0319 0.0186 0.0101 12 0.4975 0.4930 0.5204 0.5803 0.6631 0.7502 0.8250 0.8822 0.9152 0.9206 0.9040 0.8662 0.8029 0.7140 0.6038 0.4867 0.3782 0.2878 0.2177 0.1641 0.1247 0.0975 0.0782 0.0601 0.0418 0.0263 0.0154 0.0083 13 0.5128 0.5049 0.5325 0.5942 0.6800 0.7702 0.8470 0.9045 0.9376 0.9409 0.9199 0.8776 0.8096 0.7152 0.5988 0.4766 0.3639 0.2708 0.1999 0.1474 0.1097 0.0843 0.0664 0.0502 0.0346 0.0216 0.0126 0.0069 14 0.5229 0.5143 0.5421 0.6054 0.6938 0.7866 0.8653 0.9233 0.9567 0.9578 0.9342 0.8875 0.8158 0.7165 0.5949 0.4681 0.3518 0.2561 0.1845 0.1326 0.0962 0.0721 0.0553 0.0410 0.0278 0.0172 0.0098 0.0054 15 0.5291 0.5201 0.5480 0.6123 0.7024 0.7971 0.8771 0.9359 0.9695 0.9695 0.9443 0.8949 0.8204 0.7177 0.5924 0.4623 0.3433 0.2457 0.1734 0.1218 0.0865 0.0633 0.0473 0.0343 0.0230 0.0142 0.0081 0.0045 16 0.5312 0.5218 0.5495 0.6143 0.7051 0.8007 0.8813 0.9409 0.9749 0.9748 0.9489 0.8982 0.8220 0.7171 0.5898 0.4575 0.3369 0.2380 0.1653 0.1139 0.0792 0.0564 0.0410 0.0291 0.0193 0.0117 0.0066 0.0037 17 0.5336 0.5241 0.5494 0.6141 0.7050 0.8006 0.8816 0.9418 0.9765 0.9745 0.9488 0.9008 0.8243 0.7188 0.5908 0.4580 0.3366 0.2370 0.1636 0.1122 0.0777 0.0543 0.0382 0.0263 0.0172 0.0104 0.0060 0.0034 ***************************************************************************************************************************** RESIDUAL MATRIX FOR 17 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 0.0000 -0.0006 -0.0007 -0.0005 0.0003 0.0008 0.0011 0.0017 0.0016 0.0000 -0.0023 -0.0052 -0.0082 -0.0091 -0.0079 -0.0058 -0.0046 -0.0042 -0.0043 -0.0030 0.0003 0.0040 0.0064 0.0066 0.0053 0.0037 0.0025 0.0014 2 -0.0005 -0.0010 -0.0014 -0.0013 -0.0009 -0.0005 -0.0003 0.0000 0.0001 -0.0008 -0.0022 -0.0036 -0.0053 -0.0058 -0.0047 -0.0041 -0.0029 -0.0024 -0.0020 -0.0010 0.0009 0.0029 0.0041 0.0040 0.0032 0.0022 0.0014 0.0009 3 -0.0005 -0.0007 -0.0009 -0.0009 -0.0010 -0.0009 -0.0008 -0.0007 -0.0004 -0.0003 -0.0001 0.0006 0.0008 0.0010 0.0006 0.0001 0.0005 0.0007 0.0010 0.0013 0.0011 0.0008 0.0005 0.0003 0.0003 0.0003 0.0001 0.0002 4 0.0002 0.0005 0.0006 0.0006 0.0002 0.0002 0.0002 -0.0001 0.0001 0.0008 0.0020 0.0031 0.0056 0.0054 0.0035 0.0027 0.0018 0.0016 0.0016 0.0013 -0.0002 -0.0023 -0.0036 -0.0037 -0.0028 -0.0017 -0.0010 -0.0004 5 -0.0001 0.0010 0.0015 0.0013 0.0006 0.0000 -0.0006 -0.0013 -0.0010 0.0010 0.0038 0.0065 0.0093 0.0106 0.0095 0.0077 0.0055 0.0045 0.0039 0.0014 -0.0025 -0.0065 -0.0092 -0.0090 -0.0074 -0.0055 -0.0040 -0.0029 6 0.0018 0.0026 0.0032 0.0030 0.0022 0.0014 0.0007 -0.0001 -0.0003 0.0015 0.0043 0.0070 0.0095 0.0109 0.0104 0.0085 0.0065 0.0054 0.0047 0.0023 -0.0015 -0.0053 -0.0076 -0.0074 -0.0060 -0.0041 -0.0024 -0.0012 7 0.0007 0.0009 0.0014 0.0009 0.0003 -0.0004 -0.0009 -0.0014 -0.0024 -0.0015 -0.0006 0.0007 0.0017 0.0025 0.0029 0.0025 0.0019 0.0022 0.0017 0.0012 -0.0002 -0.0017 -0.0023 -0.0024 -0.0020 -0.0015 -0.0008 -0.0004 8 -0.0004 -0.0004 -0.0005 -0.0008 -0.0009 -0.0010 -0.0011 -0.0014 -0.0020 -0.0027 -0.0035 -0.0040 -0.0047 -0.0046 -0.0037 -0.0027 -0.0019 -0.0010 -0.0005 0.0004 0.0015 0.0027 0.0033 0.0032 0.0023 0.0016 0.0010 0.0006 9 -0.0003 -0.0006 -0.0010 -0.0010 -0.0003 0.0000 0.0005 0.0007 0.0001 -0.0013 -0.0032 -0.0048 -0.0067 -0.0076 -0.0071 -0.0060 -0.0045 -0.0042 -0.0036 -0.0022 0.0002 0.0027 0.0041 0.0041 0.0031 0.0020 0.0012 0.0005 10 -0.0001 -0.0004 -0.0009 -0.0005 0.0003 0.0012 0.0018 0.0024 0.0023 0.0008 -0.0012 -0.0032 -0.0053 -0.0065 -0.0064 -0.0055 -0.0044 -0.0043 -0.0037 -0.0024 0.0001 0.0027 0.0046 0.0046 0.0040 0.0030 0.0020 0.0012 11 -0.0008 -0.0010 -0.0013 -0.0008 -0.0002 0.0007 0.0014 0.0021 0.0029 0.0023 0.0007 -0.0011 -0.0027 -0.0036 -0.0036 -0.0030 -0.0025 -0.0024 -0.0024 -0.0017 0.0003 0.0025 0.0038 0.0039 0.0033 0.0024 0.0016 0.0010 12 0.0005 -0.0016 -0.0014 -0.0008 -0.0003 0.0002 0.0003 0.0008 0.0026 0.0023 0.0011 -0.0008 -0.0018 -0.0024 -0.0027 -0.0022 -0.0017 -0.0015 -0.0016 -0.0011 0.0002 0.0018 0.0025 0.0026 0.0024 0.0019 0.0011 0.0008 13 -0.0019 -0.0015 -0.0016 -0.0014 -0.0012 -0.0011 -0.0009 -0.0002 0.0011 0.0009 0.0015 0.0008 0.0006 0.0002 0.0003 0.0003 0.0006 0.0004 0.0002 0.0001 0.0006 0.0010 0.0011 0.0011 0.0011 0.0009 0.0005 0.0003 14 -0.0014 -0.0010 -0.0014 -0.0015 -0.0018 -0.0020 -0.0021 -0.0014 -0.0009 -0.0005 0.0006 0.0017 0.0020 0.0023 0.0025 0.0025 0.0023 0.0022 0.0018 0.0014 0.0012 0.0006 0.0001 0.0000 0.0000 0.0001 0.0001 0.0001 15 -0.0001 0.0002 -0.0004 -0.0007 -0.0012 -0.0017 -0.0020 -0.0019 -0.0020 -0.0015 -0.0005 0.0016 0.0025 0.0030 0.0033 0.0030 0.0027 0.0025 0.0022 0.0017 0.0006 -0.0007 -0.0015 -0.0016 -0.0014 -0.0011 -0.0007 -0.0004 16 0.0023 0.0027 0.0022 0.0018 0.0015 0.0011 0.0009 0.0003 -0.0005 -0.0008 -0.0001 0.0020 0.0032 0.0038 0.0036 0.0032 0.0025 0.0023 0.0022 0.0016 0.0002 -0.0014 -0.0025 -0.0028 -0.0024 -0.0018 -0.0011 -0.0007 17 0.0007 0.0011 0.0028 0.0026 0.0024 0.0023 0.0018 0.0004 -0.0014 -0.0002 -0.0002 -0.0012 -0.0004 0.0000 -0.0004 -0.0012 -0.0018 -0.0016 -0.0011 -0.0014 -0.0028 -0.0037 -0.0039 -0.0035 -0.0030 -0.0023 -0.0015 -0.0010 ***************************************************************************************************************************** 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 -7.35756D-04 3.30115D-03 4.41197D-03 1.94654D-05 -7.11233D-01 2.37768D+00 5.06101D-04 7.08702D-03 2 -7.44255D-04 2.16560D-03 2.80538D-03 7.87015D-06 -7.26475D-01 2.33557D+00 2.04624D-04 4.56451D-03 3 1.01019D-04 6.24510D-04 7.34240D-04 5.39108D-07 2.86747D-01 1.63488D+00 1.40168D-05 1.21681D-03 4 5.73978D-04 1.70694D-03 2.39812D-03 5.75096D-06 8.71379D-01 3.04818D+00 1.49525D-04 4.05529D-03 5 6.43178D-04 4.21579D-03 5.56856D-03 3.10088D-05 3.37053D-01 2.20979D+00 8.06230D-04 9.65105D-03 6 1.77802D-03 4.34192D-03 5.53026D-03 3.05837D-05 8.31562D-01 2.21705D+00 7.95177D-04 9.79585D-03 7 1.04898D-04 1.43425D-03 1.68409D-03 2.83615D-06 1.96429D-01 1.64205D+00 7.37400D-05 3.01638D-03 8 -7.52521D-04 1.94783D-03 2.45232D-03 6.01388D-06 -8.23289D-01 2.16057D+00 1.56361D-04 4.39059D-03 9 -1.25859D-03 2.62551D-03 3.60899D-03 1.30248D-05 -1.20963D+00 2.58230D+00 3.38644D-04 6.40979D-03 10 -5.01205D-04 2.69932D-03 3.43447D-03 1.17956D-05 -7.32429D-01 2.09023D+00 3.06685D-04 6.03565D-03 11 6.06641D-05 2.00150D-03 2.36280D-03 5.58280D-06 1.05972D-01 1.65700D+00 1.45153D-04 4.09743D-03 12 3.41499D-05 1.46431D-03 1.72881D-03 2.98878D-06 1.42724D-01 1.59778D+00 7.77082D-05 2.95392D-03 13 1.24522D-04 8.31850D-04 1.00097D-03 1.00194D-06 -3.75349D-01 1.83124D+00 2.60504D-05 1.68506D-03 14 2.67291D-04 1.26862D-03 1.57218D-03 2.47176D-06 5.30791D-01 1.67615D+00 6.42657D-05 2.61389D-03 15 1.33482D-04 1.52192D-03 1.82850D-03 3.34340D-06 7.01402D-01 1.77511D+00 8.69283D-05 3.01487D-03 16 8.27525D-04 1.83275D-03 2.17173D-03 4.71641D-06 7.68282D-01 1.64825D+00 1.22627D-04 3.57180D-03 17 -6.58789D-04 1.67377D-03 2.07746D-03 4.31584D-06 -7.14601D-01 1.99603D+00 1.12212D-04 3.41341D-03 ***************************************************************************************************************************** 476 -1.40434D-07 2.09750D-03 3.19697D-03 1.02206D-05 9.32286D-02 4.04447D+00 3.98605D-03 4.94748D-03 ***************************************************************************************************************************** 1 CONCENTRATION MATRIX Q(NUMPH,NSPECIES) FREE M1 FREE M2 FREE L1 FREE L2 SOLN. 1 1.7453E-07 0.0000E-01 7.2654E-04 0.0000E-01 SOLN. 2 3.9419E-07 0.0000E-01 6.8043E-04 0.0000E-01 SOLN. 3 7.7691E-07 0.0000E-01 6.2012E-04 0.0000E-01 SOLN. 4 1.4568E-06 0.0000E-01 5.4700E-04 0.0000E-01 SOLN. 5 3.0118E-06 0.0000E-01 4.4966E-04 0.0000E-01 SOLN. 6 6.3829E-06 0.0000E-01 3.4762E-04 0.0000E-01 SOLN. 7 1.5366E-05 0.0000E-01 2.4162E-04 0.0000E-01 SOLN. 8 3.8508E-05 0.0000E-01 1.5534E-04 0.0000E-01 SOLN. 9 8.2195E-05 0.0000E-01 1.0305E-04 0.0000E-01 SOLN. 10 1.5433E-04 0.0000E-01 7.0840E-05 0.0000E-01 SOLN. 11 2.7374E-04 0.0000E-01 4.8898E-05 0.0000E-01 SOLN. 12 4.8174E-04 0.0000E-01 3.2860E-05 0.0000E-01 SOLN. 13 8.2098E-04 0.0000E-01 2.1936E-05 0.0000E-01 SOLN. 14 1.4185E-03 0.0000E-01 1.4041E-05 0.0000E-01 SOLN. 15 2.4419E-03 0.0000E-01 8.7541E-06 0.0000E-01 SOLN. 16 4.3012E-03 0.0000E-01 5.2130E-06 0.0000E-01 SOLN. 17 6.7733E-03 0.0000E-01 3.3851E-06 0.0000E-01 NSPECIES 1 2 SOLN. 1 3.9922E-06 2.1233E-05 SOLN. 2 8.4442E-06 4.2062E-05 SOLN. 3 1.5168E-05 6.8855E-05 SOLN. 4 2.5087E-05 1.0046E-04 SOLN. 5 4.2637E-05 1.4035E-04 SOLN. 6 6.9854E-05 1.7776E-04 SOLN. 7 1.1689E-04 2.0675E-04 SOLN. 8 1.8833E-04 2.1416E-04 SOLN. 9 2.6665E-04 2.0115E-04 SOLN. 10 3.4418E-04 1.7849E-04 SOLN. 11 4.2141E-04 1.5085E-04 SOLN. 12 4.9837E-04 1.1988E-04 SOLN. 13 5.6697E-04 9.1046E-05 SOLN. 14 6.2705E-04 6.4454E-05 SOLN. 15 6.7299E-04 4.3128E-05 SOLN. 16 7.0591E-04 2.6939E-05 SOLN. 17 7.2184E-04 1.7888E-05 MOLAR ABSORPTIVITIES OF INDIVIDUAL SPECIES CALCULATED BY PROGRAM USING MULTIPLE REGRESSION ALGORITHM. HEADING 1#REFERS TO THE SPECIES CD(1)SX(1) HEADING 2#REFERS TO THE SPECIES CD(1)SX(2) HEADING 3#REFERS TO THE SPECIES SX WAVELENGTH 1 2 3 380.00 7.0449D+03 1.0545D+04 4.7315D+03 390.00 6.9214D+03 1.0392D+04 5.1643D+03 400.00 7.2732D+03 1.1063D+04 5.7032D+03 410.00 8.1232D+03 1.2379D+04 6.2417D+03 420.00 9.3214D+03 1.4139D+04 6.7629D+03 430.00 1.0582D+04 1.5973D+04 7.3232D+03 440.00 1.1644D+04 1.7616D+04 7.8001D+03 450.00 1.2413D+04 1.9042D+04 8.3153D+03 460.00 1.2838D+04 1.9934D+04 9.1130D+03 470.00 1.2817D+04 2.0169D+04 1.0102D+04 480.00 1.2467D+04 1.9891D+04 1.1077D+04 490.00 1.1809D+04 1.9116D+04 1.1889D+04 500.00 1.0801D+04 1.7823D+04 1.2529D+04 510.00 9.3986D+03 1.6202D+04 1.2756D+04 520.00 7.6850D+03 1.4338D+04 1.2260D+04 530.00 5.9059D+03 1.2393D+04 1.1183D+04 540.00 4.2837D+03 1.0544D+04 1.0018D+04 550.00 2.9667D+03 8.8734D+03 8.8955D+03 560.00 2.0096D+03 7.4367D+03 7.4967D+03 570.00 1.3351D+03 6.3777D+03 5.5994D+03 580.00 8.6822D+02 5.7351D+03 3.5546D+03 590.00 5.5206D+02 5.3514D+03 2.0153D+03 600.00 3.4307D+02 4.9354D+03 1.1052D+03 610.00 2.0659D+02 4.1459D+03 6.2628D+02 620.00 1.1690D+02 3.0617D+03 3.6267D+02 630.00 6.0774D+01 2.0146D+03 2.1291D+02 640.00 3.1116D+01 1.1973D+03 1.2395D+02 650.00 1.6853D+01 6.6013D+02 7.1133D+01 1Snazoxs, komplexy s Cd Dagmar Pavelkov  STANDARD DEVN. OF CALCULATED MOLAR ABSORPTIVITIES WAVELENGTH 1 2 3 380.00 7.8484D-01 2.9058D+00 9.0555D-01 390.00 9.9582D-01 3.6869D+00 1.1490D+00 400.00 1.2252D+00 4.5361D+00 1.4136D+00 410.00 1.1032D+00 4.0844D+00 1.2729D+00 420.00 9.1843D-01 3.4004D+00 1.0597D+00 430.00 8.9566D-01 3.3161D+00 1.0334D+00 440.00 9.3927D-01 3.4775D+00 1.0837D+00 450.00 9.7575D-01 3.6126D+00 1.1258D+00 460.00 1.2541D+00 4.6430D+00 1.4470D+00 470.00 1.0780D+00 3.9910D+00 1.2438D+00 480.00 1.6699D+00 6.1825D+00 1.9267D+00 490.00 2.7497D+00 1.0181D+01 3.1727D+00 500.00 3.9895D+00 1.4770D+01 4.6031D+00 510.00 4.5351D+00 1.6791D+01 5.2327D+00 520.00 4.1200D+00 1.5254D+01 4.7537D+00 530.00 3.3811D+00 1.2518D+01 3.9011D+00 540.00 2.6056D+00 9.6471D+00 3.0064D+00 550.00 2.3113D+00 8.5572D+00 2.6668D+00 560.00 2.0747D+00 7.6815D+00 2.3939D+00 570.00 1.3018D+00 4.8198D+00 1.5021D+00 580.00 9.3582D-01 3.4647D+00 1.0798D+00 590.00 2.3661D+00 8.7602D+00 2.7300D+00 600.00 3.3986D+00 1.2583D+01 3.9214D+00 610.00 3.3850D+00 1.2532D+01 3.9056D+00 620.00 2.7680D+00 1.0248D+01 3.1937D+00 630.00 1.9802D+00 7.3313D+00 2.2847D+00 640.00 1.2971D+00 4.8022D+00 1.4966D+00 650.00 8.3264D-01 3.0828D+00 9.6071D-01 1Snazoxs, komplexy s Cd Dagmar Pavelkov  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 CD CHARACTER L IS USED TO REPRESENT THE SPECIES SX CHARACTER 1 IS USED TO REPRESENT THE SPECIES CD(1)SX(1) CHARACTER 2 IS USED TO REPRESENT THE SPECIES CD(1)SX(2) 1 COMPARISON SPECTRA NUMBER 1 RESIDUAL 380.00 *2 L S *-4.2758D-05 390.00 *2 L S *-5.6661D-04 400.00 *2 L S *-7.3471D-04 410.00 *2 L S *-4.6068D-04 420.00 * 2 L S * 3.4455D-04 430.00 * 2 + + + L+ S + + + + + * 8.0013D-04 440.00 * 2 L S * 1.1477D-03 450.00 * 2 L ET * 1.7209D-03 460.00 * 2 L S * 1.6478D-03 470.00 * 2 L S * 1.5274D-05 480.00 * 2 L S *-2.3067D-03 490.00 * 2 L S *-5.2112D-03 500.00 * 2 L TE *-8.1574D-03 510.00 * 2 L TE *-9.1456D-03 520.00 * 2 L TE *-7.9364D-03 530.00 *2 + + + + + + S + + + *-5.7988D-03 540.00 *2 L TE *-4.6142D-03 550.00 *2 L S *-4.2130D-03 560.00 *2 LS *-4.3295D-03 570.00 *2 LS *-2.9990D-03 580.00 * LS * 2.8964D-04 590.00 * LS * 3.9808D-03 600.00 * LS * 6.4250D-03 610.00 * *T * 6.6310D-03 620.00 *LS * 5.3261D-03 630.00 *S + + + + + + + + + * 3.6687D-03 640.00 * * 2.4757D-03 650.00 * * 1.4423D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 1 = 4.4120D-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 93.169 0.000 0.762 6.069 390.000 0.000 0.000 93.793 0.000 0.691 5.516 400.000 0.000 0.000 94.011 0.000 0.659 5.330 410.000 0.000 0.000 93.887 0.000 0.671 5.442 420.000 0.000 0.000 93.574 0.000 0.709 5.717 430.000 0.000 0.000 93.311 0.000 0.741 5.948 440.000 0.000 0.000 93.092 0.000 0.764 6.144 450.000 0.000 0.000 93.012 0.000 0.763 6.225 460.000 0.000 0.000 93.312 0.000 0.722 5.965 470.000 0.000 0.000 93.868 0.000 0.654 5.477 480.000 0.000 0.000 94.459 0.000 0.584 4.957 490.000 0.000 0.000 95.017 0.000 0.519 4.465 500.000 0.000 0.000 95.574 0.000 0.453 3.973 510.000 0.000 0.000 96.046 0.000 0.389 3.565 520.000 0.000 0.000 96.374 0.000 0.332 3.294 530.000 0.000 0.000 96.591 0.000 0.280 3.128 540.000 0.000 0.000 96.795 0.000 0.227 2.977 550.000 0.000 0.000 96.995 0.000 0.178 2.828 560.000 0.000 0.000 97.044 0.000 0.143 2.813 570.000 0.000 0.000 96.656 0.000 0.127 3.217 580.000 0.000 0.000 95.375 0.000 0.128 4.497 590.000 0.000 0.000 92.669 0.000 0.139 7.192 600.000 0.000 0.000 88.323 0.000 0.151 11.527 610.000 0.000 0.000 83.663 0.000 0.152 16.186 620.000 0.000 0.000 80.096 0.000 0.142 19.762 630.000 0.000 0.000 78.241 0.000 0.123 21.636 640.000 0.000 0.000 77.901 0.000 0.107 21.992 650.000 0.000 0.000 78.584 0.000 0.102 21.313 1 COMPARISON SPECTRA NUMBER 2 RESIDUAL 380.00 * 2 L S *-5.2575D-04 390.00 * 2 L S *-1.0431D-03 400.00 * 2 L S *-1.3503D-03 410.00 * 2 L S *-1.3346D-03 420.00 * 2 L S *-9.1490D-04 430.00 * 2 + + + L + S + + + + + *-5.4321D-04 440.00 * 2 L S *-2.8314D-04 450.00 * 2 L S * 3.5414D-05 460.00 * 2 L S * 1.1573D-04 470.00 * 2 L TE *-8.3751D-04 480.00 * 2 L S *-2.2409D-03 490.00 * 2 L S *-3.5540D-03 500.00 * 2 L S *-5.2540D-03 510.00 * 2 L TE *-5.8396D-03 520.00 * 2 L TE *-4.7122D-03 530.00 * 2 + + + + + L + + + + *-4.0528D-03 540.00 * 2 L S *-2.8612D-03 550.00 * 2 L S *-2.4388D-03 560.00 * 2 L S *-1.9936D-03 570.00 *2 L S *-9.5836D-04 580.00 *2 L S * 8.9105D-04 590.00 *2 LS * 2.9014D-03 600.00 *2 LET * 4.1147D-03 610.00 *2 LS * 4.0288D-03 620.00 *LS * 3.2306D-03 630.00 *S + + + + + + + + + * 2.2425D-03 640.00 * * 1.4312D-03 650.00 * * 9.0727D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 2 = 2.8054D-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 86.487 0.000 1.598 11.915 390.000 0.000 0.000 87.641 0.000 1.458 10.902 400.000 0.000 0.000 88.048 0.000 1.393 10.558 410.000 0.000 0.000 87.816 0.000 1.418 10.766 420.000 0.000 0.000 87.234 0.000 1.492 11.274 430.000 0.000 0.000 86.748 0.000 1.556 11.696 440.000 0.000 0.000 86.346 0.000 1.600 12.055 450.000 0.000 0.000 86.201 0.000 1.597 12.202 460.000 0.000 0.000 86.753 0.000 1.517 11.730 470.000 0.000 0.000 87.784 0.000 1.382 10.834 480.000 0.000 0.000 88.891 0.000 1.242 9.867 490.000 0.000 0.000 89.951 0.000 1.109 8.940 500.000 0.000 0.000 91.022 0.000 0.974 8.004 510.000 0.000 0.000 91.941 0.000 0.841 7.219 520.000 0.000 0.000 92.586 0.000 0.720 6.693 530.000 0.000 0.000 93.018 0.000 0.610 6.372 540.000 0.000 0.000 93.426 0.000 0.496 6.078 550.000 0.000 0.000 93.826 0.000 0.388 5.786 560.000 0.000 0.000 93.928 0.000 0.312 5.760 570.000 0.000 0.000 93.165 0.000 0.276 6.560 580.000 0.000 0.000 90.681 0.000 0.275 9.044 590.000 0.000 0.000 85.650 0.000 0.291 14.059 600.000 0.000 0.000 78.131 0.000 0.301 21.568 610.000 0.000 0.000 70.756 0.000 0.290 28.954 620.000 0.000 0.000 65.537 0.000 0.262 34.201 630.000 0.000 0.000 62.955 0.000 0.223 36.822 640.000 0.000 0.000 62.491 0.000 0.195 37.315 650.000 0.000 0.000 63.427 0.000 0.186 36.386 1 COMPARISON SPECTRA NUMBER 3 RESIDUAL 380.00 * 2 L S *-5.2591D-04 390.00 * 2 L S *-6.7820D-04 400.00 * 2 L S *-9.1236D-04 410.00 * 2 L S *-9.3983D-04 420.00 *1 2 L S *-1.0179D-03 430.00 *1 2 + + + L + TE + + + + + *-9.3943D-04 440.00 *1 2 L S *-8.1745D-04 450.00 *1 2 L S *-6.5728D-04 460.00 *1 2 L S *-4.3270D-04 470.00 *1 2 L S *-2.8852D-04 480.00 *1 2 L S *-1.1932D-04 490.00 *1 2 L S * 5.7613D-04 500.00 *1 2 L S * 7.9401D-04 510.00 *1 2 L S * 9.8710D-04 520.00 * 2 L S * 6.2798D-04 530.00 * 2 + + + + +L S + + + + * 7.3305D-05 540.00 * 2 L S * 4.5712D-04 550.00 * 2 L S * 7.0217D-04 560.00 * 2 L S * 1.0305D-03 570.00 * 2 L S * 1.2992D-03 580.00 * 2 L S * 1.1482D-03 590.00 * 2 L ET * 7.8224D-04 600.00 * 2 L S * 4.7147D-04 610.00 * * ET * 2.7362D-04 620.00 ** S * 2.8637D-04 630.00 **T + + + + + + + + + * 3.3867D-04 640.00 *S * 1.3740D-04 650.00 * * 1.7184D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 3 = 7.3424D-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 77.888 0.000 2.837 19.275 390.000 0.000 0.000 79.604 0.000 2.610 17.786 400.000 0.000 0.000 80.219 0.000 2.502 17.279 410.000 0.000 0.000 79.869 0.000 2.542 17.588 420.000 0.000 0.000 78.998 0.000 2.663 18.339 430.000 0.000 0.000 78.276 0.000 2.767 18.957 440.000 0.000 0.000 77.683 0.000 2.837 19.480 450.000 0.000 0.000 77.473 0.000 2.829 19.699 460.000 0.000 0.000 78.288 0.000 2.698 19.015 470.000 0.000 0.000 79.826 0.000 2.477 17.696 480.000 0.000 0.000 81.505 0.000 2.244 16.251 490.000 0.000 0.000 83.137 0.000 2.020 14.843 500.000 0.000 0.000 84.815 0.000 1.788 13.397 510.000 0.000 0.000 86.277 0.000 1.555 12.168 520.000 0.000 0.000 87.322 0.000 1.339 11.339 530.000 0.000 0.000 88.031 0.000 1.137 10.832 540.000 0.000 0.000 88.706 0.000 0.928 10.367 550.000 0.000 0.000 89.372 0.000 0.729 9.899 560.000 0.000 0.000 89.549 0.000 0.587 9.864 570.000 0.000 0.000 88.316 0.000 0.515 11.169 580.000 0.000 0.000 84.379 0.000 0.504 15.116 590.000 0.000 0.000 76.832 0.000 0.515 22.653 600.000 0.000 0.000 66.515 0.000 0.505 32.980 610.000 0.000 0.000 57.369 0.000 0.463 42.168 620.000 0.000 0.000 51.407 0.000 0.405 48.188 630.000 0.000 0.000 48.601 0.000 0.339 51.060 640.000 0.000 0.000 48.107 0.000 0.295 51.598 650.000 0.000 0.000 49.111 0.000 0.285 50.605 1 COMPARISON SPECTRA NUMBER 4 RESIDUAL 380.00 *1 2 L S * 2.4611D-04 390.00 *1 2 L S * 4.8462D-04 400.00 *1 2 L S * 5.6580D-04 410.00 *1 2 L ET * 6.1149D-04 420.00 *1 2 L S * 2.0273D-04 430.00 *1 +2 + L+ + S + + + + + * 1.6051D-04 440.00 * 1 2 L S * 1.6778D-04 450.00 * 1 2 L S *-5.6791D-05 460.00 * 1 2 L S * 5.0548D-05 470.00 * 1 2 L S * 8.1978D-04 480.00 * 1 2 L S * 1.9526D-03 490.00 * 1 2 L S * 3.1171D-03 500.00 * 1 2 L ET * 5.5717D-03 510.00 *1 2 L S * 5.4102D-03 520.00 *1 2 L S * 3.5482D-03 530.00 *1 2+ + + + L + S + + + + * 2.6536D-03 540.00 * 2 L S * 1.8158D-03 550.00 * 2 L S * 1.5998D-03 560.00 * 2 L S * 1.6146D-03 570.00 * 2 L S * 1.3398D-03 580.00 * 2 L S *-2.2883D-04 590.00 * 2 L S *-2.2680D-03 600.00 * 2L S *-3.5948D-03 610.00 * L2 S *-3.7123D-03 620.00 *L2S *-2.8028D-03 630.00 *2S + + + + + + + + + *-1.7429D-03 640.00 *S *-1.0254D-03 650.00 * *-4.2969D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 4 = 2.3981D-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 67.678 0.000 4.621 27.701 390.000 0.000 0.000 69.880 0.000 4.295 25.825 400.000 0.000 0.000 70.684 0.000 4.134 25.182 410.000 0.000 0.000 70.229 0.000 4.192 25.579 420.000 0.000 0.000 69.101 0.000 4.368 26.531 430.000 0.000 0.000 68.173 0.000 4.518 27.308 440.000 0.000 0.000 67.421 0.000 4.616 27.963 450.000 0.000 0.000 67.159 0.000 4.598 28.244 460.000 0.000 0.000 68.198 0.000 4.406 27.396 470.000 0.000 0.000 70.183 0.000 4.084 25.733 480.000 0.000 0.000 72.390 0.000 3.737 23.873 490.000 0.000 0.000 74.580 0.000 3.398 22.023 500.000 0.000 0.000 76.877 0.000 3.040 20.084 510.000 0.000 0.000 78.923 0.000 2.667 18.410 520.000 0.000 0.000 80.416 0.000 2.312 17.272 530.000 0.000 0.000 81.451 0.000 1.973 16.577 540.000 0.000 0.000 82.447 0.000 1.617 15.936 550.000 0.000 0.000 83.439 0.000 1.276 15.285 560.000 0.000 0.000 83.719 0.000 1.029 15.252 570.000 0.000 0.000 81.960 0.000 0.896 17.144 580.000 0.000 0.000 76.481 0.000 0.857 22.662 590.000 0.000 0.000 66.656 0.000 0.837 32.506 600.000 0.000 0.000 54.516 0.000 0.776 44.708 610.000 0.000 0.000 44.826 0.000 0.678 54.496 620.000 0.000 0.000 38.983 0.000 0.576 60.440 630.000 0.000 0.000 36.353 0.000 0.476 63.171 640.000 0.000 0.000 35.900 0.000 0.413 63.687 650.000 0.000 0.000 36.830 0.000 0.400 62.770 1 COMPARISON SPECTRA NUMBER 5 RESIDUAL 380.00 * 1 2 L S *-9.2265D-05 390.00 * 1 2 L S * 9.5485D-04 400.00 * 1 2 L S * 1.4667D-03 410.00 * 1 2 L S * 1.3254D-03 420.00 * 1 2 L S * 6.0897D-04 430.00 * 1 + 2 + L + + S + + + + + *-1.6239D-05 440.00 * 1 2 L TE *-5.9553D-04 450.00 * 1 2 L S *-1.2786D-03 460.00 * 1 2 L S *-9.6433D-04 470.00 * 1 2 L S * 9.9115D-04 480.00 * 1 2 L S * 3.8009D-03 490.00 * 1 2 L ET * 6.4915D-03 500.00 * 1 2 L ET * 9.2573D-03 510.00 * 1 2 L ET * 1.0647D-02 520.00 * 1 2 L ET * 9.5137D-03 530.00 *1 + 2 + + L + +S + + + + * 7.7119D-03 540.00 *1 2 L S * 5.5034D-03 550.00 * 2 L S * 4.4577D-03 560.00 * 2 L S * 3.9395D-03 570.00 * 2 L S * 1.3552D-03 580.00 * 2 L S *-2.5274D-03 590.00 * 2L S *-6.5395D-03 600.00 * L 2 TE *-9.1658D-03 610.00 * L 2 TE *-8.9981D-03 620.00 *L 2S *-7.4243D-03 630.00 * *E + + + + + + + + + *-5.5109D-03 640.00 *S *-3.9644D-03 650.00 *E *-2.9393D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 5 = 5.5686D-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 54.442 0.000 7.686 37.872 390.000 0.000 0.000 56.975 0.000 7.241 35.785 400.000 0.000 0.000 57.924 0.000 7.004 35.072 410.000 0.000 0.000 57.391 0.000 7.082 35.527 420.000 0.000 0.000 56.077 0.000 7.329 36.594 430.000 0.000 0.000 55.011 0.000 7.538 37.452 440.000 0.000 0.000 54.157 0.000 7.666 38.176 450.000 0.000 0.000 53.871 0.000 7.625 38.504 460.000 0.000 0.000 55.056 0.000 7.355 37.589 470.000 0.000 0.000 57.357 0.000 6.900 35.743 480.000 0.000 0.000 59.980 0.000 6.401 33.619 490.000 0.000 0.000 62.655 0.000 5.901 31.444 500.000 0.000 0.000 65.541 0.000 5.358 29.101 510.000 0.000 0.000 68.198 0.000 4.765 27.037 520.000 0.000 0.000 70.202 0.000 4.173 25.626 530.000 0.000 0.000 71.635 0.000 3.587 24.778 540.000 0.000 0.000 73.043 0.000 2.961 23.996 550.000 0.000 0.000 74.462 0.000 2.355 23.184 560.000 0.000 0.000 74.904 0.000 1.904 23.192 570.000 0.000 0.000 72.563 0.000 1.641 25.797 580.000 0.000 0.000 65.498 0.000 1.517 32.985 590.000 0.000 0.000 53.914 0.000 1.400 44.685 600.000 0.000 0.000 41.267 0.000 1.215 57.518 610.000 0.000 0.000 32.284 0.000 1.010 66.706 620.000 0.000 0.000 27.281 0.000 0.834 71.886 630.000 0.000 0.000 25.123 0.000 0.680 74.197 640.000 0.000 0.000 24.759 0.000 0.589 74.651 650.000 0.000 0.000 25.516 0.000 0.573 73.910 1 COMPARISON SPECTRA NUMBER 6 RESIDUAL 380.00 * 1 L2 S * 1.7567D-03 390.00 * 1 * S * 2.6248D-03 400.00 * 1 * ET * 3.1864D-03 410.00 * 1 * S * 3.0025D-03 420.00 * 1 L2 S * 2.1595D-03 430.00 * 1 + L +2 + + S + + + + + * 1.3564D-03 440.00 * 1 L 2 S * 6.8906D-04 450.00 * 1 L 2 S *-1.0439D-04 460.00 * 1 L 2 S *-2.7009D-04 470.00 * 1 * S * 1.5219D-03 480.00 * 1 2 L ET * 4.2740D-03 490.00 * 1 2 L S * 6.9572D-03 500.00 * 1 2 L ET * 9.4702D-03 510.00 * 1 2 L ET * 1.0942D-02 520.00 * 1 2 L ET * 1.0366D-02 530.00 * 1 + 2 + L + + ET + + + + + * 8.5186D-03 540.00 * 1 2 L S * 6.4724D-03 550.00 *1 2 L ET * 5.3633D-03 560.00 *1 2 L ET * 4.7021D-03 570.00 * 2 L S * 2.3162D-03 580.00 * 2 L S *-1.5044D-03 590.00 * L 2 S *-5.2709D-03 600.00 * L 2 TE *-7.5644D-03 610.00 *L 2 S *-7.4192D-03 620.00 * 2S *-5.9716D-03 630.00 * 2S + + + + + + + + + *-4.1259D-03 640.00 **E *-2.4322D-03 650.00 *S *-1.2317D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 6 = 5.5303D-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 41.002 0.000 12.268 46.730 390.000 0.000 0.000 43.510 0.000 11.718 44.772 400.000 0.000 0.000 44.479 0.000 11.398 44.123 410.000 0.000 0.000 43.942 0.000 11.492 44.565 420.000 0.000 0.000 42.624 0.000 11.806 45.570 430.000 0.000 0.000 41.567 0.000 12.070 46.363 440.000 0.000 0.000 40.735 0.000 12.220 47.045 450.000 0.000 0.000 40.470 0.000 12.140 47.391 460.000 0.000 0.000 41.638 0.000 11.788 46.575 470.000 0.000 0.000 43.938 0.000 11.202 44.860 480.000 0.000 0.000 46.632 0.000 10.547 42.821 490.000 0.000 0.000 49.460 0.000 9.872 40.667 500.000 0.000 0.000 52.613 0.000 9.114 38.273 510.000 0.000 0.000 55.630 0.000 8.237 36.133 520.000 0.000 0.000 58.004 0.000 7.307 34.689 530.000 0.000 0.000 59.780 0.000 6.344 33.876 540.000 0.000 0.000 61.571 0.000 5.290 33.139 550.000 0.000 0.000 63.407 0.000 4.249 32.344 560.000 0.000 0.000 64.056 0.000 3.450 32.494 570.000 0.000 0.000 61.336 0.000 2.939 35.725 580.000 0.000 0.000 53.358 0.000 2.619 44.023 590.000 0.000 0.000 41.443 0.000 2.281 56.276 600.000 0.000 0.000 29.887 0.000 1.864 68.249 610.000 0.000 0.000 22.464 0.000 1.489 76.046 620.000 0.000 0.000 18.581 0.000 1.204 80.216 630.000 0.000 0.000 16.961 0.000 0.973 82.066 640.000 0.000 0.000 16.694 0.000 0.842 82.464 650.000 0.000 0.000 17.262 0.000 0.822 81.917 1 COMPARISON SPECTRA NUMBER 7 RESIDUAL 380.00 * 1 L 2 S * 7.3649D-04 390.00 * 1 L 2 S * 9.3581D-04 400.00 * 1 L 2 S * 1.3640D-03 410.00 * 1 L 2 S * 9.0385D-04 420.00 * 1 L 2 S * 3.2557D-04 430.00 * 1+ L + 2 + + S + + + + + *-4.1738D-04 440.00 * 1 L 2 S *-9.3625D-04 450.00 * 1 L 2 S *-1.4218D-03 460.00 * 1 L 2 TE *-2.3941D-03 470.00 * 1 L 2 S *-1.5046D-03 480.00 * 1 L 2 S *-5.6333D-04 490.00 * 1 L 2 S * 7.3061D-04 500.00 * 1 L 2 ET * 1.7178D-03 510.00 * 1 L 2 S * 2.4532D-03 520.00 * 1 * S * 2.8911D-03 530.00 * 1 + 2 + + + ET + + + + + * 2.5230D-03 540.00 * 1 2L S * 1.9323D-03 550.00 * 1 2 L ET * 2.1953D-03 560.00 *1 2 L S * 1.6579D-03 570.00 *1 2L S * 1.1809D-03 580.00 * L 2 S *-2.4710D-04 590.00 * L 2 S *-1.6584D-03 600.00 *L 2 TE *-2.3193D-03 610.00 *L 2S *-2.4062D-03 620.00 * 2S *-2.0361D-03 630.00 * S + + + + + + + + + *-1.5192D-03 640.00 *2S *-8.0635D-04 650.00 *S *-3.8072D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 7 = 1.6841D-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 27.568 0.000 19.857 52.575 390.000 0.000 0.000 29.672 0.000 19.238 51.090 400.000 0.000 0.000 30.517 0.000 18.827 50.655 410.000 0.000 0.000 30.061 0.000 18.926 51.013 420.000 0.000 0.000 28.938 0.000 19.295 51.767 430.000 0.000 0.000 28.047 0.000 19.607 52.346 440.000 0.000 0.000 27.362 0.000 19.761 52.877 450.000 0.000 0.000 27.162 0.000 19.615 53.223 460.000 0.000 0.000 28.143 0.000 19.181 52.676 470.000 0.000 0.000 30.101 0.000 18.475 51.424 480.000 0.000 0.000 32.456 0.000 17.672 49.872 490.000 0.000 0.000 35.010 0.000 16.823 48.167 500.000 0.000 0.000 37.961 0.000 15.832 46.207 510.000 0.000 0.000 40.929 0.000 14.589 44.483 520.000 0.000 0.000 43.404 0.000 13.162 43.434 530.000 0.000 0.000 45.378 0.000 11.593 43.029 540.000 0.000 0.000 47.451 0.000 9.815 42.734 550.000 0.000 0.000 49.631 0.000 8.007 42.362 560.000 0.000 0.000 50.543 0.000 6.554 42.902 570.000 0.000 0.000 47.848 0.000 5.519 46.633 580.000 0.000 0.000 40.020 0.000 4.729 55.251 590.000 0.000 0.000 29.371 0.000 3.892 66.736 600.000 0.000 0.000 20.116 0.000 3.021 76.863 610.000 0.000 0.000 14.654 0.000 2.339 83.007 620.000 0.000 0.000 11.934 0.000 1.861 86.206 630.000 0.000 0.000 10.829 0.000 1.495 87.676 640.000 0.000 0.000 10.653 0.000 1.294 88.053 650.000 0.000 0.000 11.043 0.000 1.266 87.691 1 COMPARISON SPECTRA NUMBER 8 RESIDUAL 380.00 * L 1 2 TE *-3.6026D-04 390.00 * L 1 2 S *-4.3803D-04 400.00 * L 1 2 S *-4.6490D-04 410.00 * L 1 2 S *-7.9831D-04 420.00 * L 1 2 S *-8.5380D-04 430.00 * L + 1 + 2 + + S + + + + + *-1.0072D-03 440.00 * L 1 2 S *-1.0878D-03 450.00 * L 1 2 S *-1.3502D-03 460.00 * L 1 2 S *-2.0338D-03 470.00 * L 1 2 S *-2.7422D-03 480.00 * L 1 2 S *-3.5264D-03 490.00 * L 1 2 S *-4.0372D-03 500.00 * L1 2 TE *-4.6695D-03 510.00 * 1L 2 S *-4.6441D-03 520.00 * 1 L 2 S *-3.7451D-03 530.00 * 1 + L 2+ + + + + + + + *-2.7284D-03 540.00 * 1 L 2 S *-1.8565D-03 550.00 * 1 L 2 S *-9.6537D-04 560.00 * 1 L 2 S *-4.9572D-04 570.00 *1 L 2 S * 4.0027D-04 580.00 *1 L 2 S * 1.5398D-03 590.00 * L 2 S * 2.6733D-03 600.00 *L 2 S * 3.3228D-03 610.00 * 2S * 3.2332D-03 620.00 * 2S * 2.3409D-03 630.00 * S + + + + + + + + + * 1.5733D-03 640.00 *2S * 1.0351D-03 650.00 *S * 6.1559D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 8 = 2.4523D-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 17.013 0.000 30.710 52.276 390.000 0.000 0.000 18.522 0.000 30.095 51.384 400.000 0.000 0.000 19.155 0.000 29.615 51.229 410.000 0.000 0.000 18.825 0.000 29.702 51.472 420.000 0.000 0.000 18.007 0.000 30.090 51.903 430.000 0.000 0.000 17.364 0.000 30.420 52.216 440.000 0.000 0.000 16.882 0.000 30.554 52.564 450.000 0.000 0.000 16.759 0.000 30.330 52.911 460.000 0.000 0.000 17.471 0.000 29.840 52.688 470.000 0.000 0.000 18.901 0.000 29.073 52.026 480.000 0.000 0.000 20.660 0.000 28.191 51.149 490.000 0.000 0.000 22.620 0.000 27.239 50.142 500.000 0.000 0.000 24.960 0.000 26.087 48.952 510.000 0.000 0.000 27.440 0.000 24.511 48.049 520.000 0.000 0.000 29.654 0.000 22.535 47.811 530.000 0.000 0.000 31.565 0.000 20.209 48.225 540.000 0.000 0.000 33.677 0.000 17.457 48.866 550.000 0.000 0.000 35.977 0.000 14.546 49.477 560.000 0.000 0.000 37.139 0.000 12.069 50.792 570.000 0.000 0.000 34.973 0.000 10.110 54.917 580.000 0.000 0.000 28.405 0.000 8.411 63.184 590.000 0.000 0.000 20.028 0.000 6.651 73.321 600.000 0.000 0.000 13.275 0.000 4.996 81.729 610.000 0.000 0.000 9.500 0.000 3.799 86.701 620.000 0.000 0.000 7.675 0.000 2.999 89.326 630.000 0.000 0.000 6.949 0.000 2.405 90.646 640.000 0.000 0.000 6.839 0.000 2.081 91.079 650.000 0.000 0.000 7.102 0.000 2.040 90.859 1 COMPARISON SPECTRA NUMBER 9 RESIDUAL 380.00 * L 1 2 S *-2.8142D-04 390.00 * L 1 2 S *-6.2059D-04 400.00 * L 1 2 S *-9.9406D-04 410.00 * L 1 2 S *-9.7602D-04 420.00 * L 1 2 S *-3.1915D-04 430.00 * L + + 2 + + + + + + + * 3.1669D-05 440.00 * L 1 2 S * 4.7460D-04 450.00 * L 1 2 S * 6.9568D-04 460.00 * L 1 2 S * 9.3235D-05 470.00 * L 1 2 S *-1.3195D-03 480.00 * L 1 2 S *-3.1534D-03 490.00 * L 1 2 TE *-4.8400D-03 500.00 * L 1 2 S *-6.7283D-03 510.00 * L 1 2 S *-7.5643D-03 520.00 * L 1 2 TE *-7.0517D-03 530.00 * L +1 2 + + TE+ + + + + + *-5.9685D-03 540.00 * L1 2 TE *-4.5452D-03 550.00 * 1L 2 TE *-4.2466D-03 560.00 * 1 L 2 TE *-3.5713D-03 570.00 * 1 L 2 S *-2.1972D-03 580.00 *1L 2 S * 1.9380D-04 590.00 ** 2 S * 2.6616D-03 600.00 * 2S * 4.1114D-03 610.00 * *T * 4.1099D-03 620.00 * *T * 3.1255D-03 630.00 * S + + + + + + + + + * 1.9813D-03 640.00 *S * 1.1527D-03 650.00 *S * 5.0545D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 9 = 3.6090D-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 10.865 0.000 41.864 47.271 390.000 0.000 0.000 11.910 0.000 41.307 46.783 400.000 0.000 0.000 12.366 0.000 40.808 46.826 410.000 0.000 0.000 12.137 0.000 40.875 46.988 420.000 0.000 0.000 11.564 0.000 41.244 47.192 430.000 0.000 0.000 11.115 0.000 41.562 47.324 440.000 0.000 0.000 10.786 0.000 41.666 47.549 450.000 0.000 0.000 10.715 0.000 41.390 47.896 460.000 0.000 0.000 11.216 0.000 40.891 47.893 470.000 0.000 0.000 12.224 0.000 40.134 47.642 480.000 0.000 0.000 13.481 0.000 39.264 47.256 490.000 0.000 0.000 14.905 0.000 38.312 46.783 500.000 0.000 0.000 16.645 0.000 37.133 46.222 510.000 0.000 0.000 18.566 0.000 35.400 46.033 520.000 0.000 0.000 20.387 0.000 33.071 46.542 530.000 0.000 0.000 22.076 0.000 30.169 47.755 540.000 0.000 0.000 24.032 0.000 26.592 49.376 550.000 0.000 0.000 26.245 0.000 22.650 51.105 560.000 0.000 0.000 27.548 0.000 19.109 53.344 570.000 0.000 0.000 26.039 0.000 16.067 57.895 580.000 0.000 0.000 20.914 0.000 13.219 65.868 590.000 0.000 0.000 14.509 0.000 10.285 75.206 600.000 0.000 0.000 9.506 0.000 7.635 82.859 610.000 0.000 0.000 6.768 0.000 5.777 87.455 620.000 0.000 0.000 5.460 0.000 4.555 89.985 630.000 0.000 0.000 4.948 0.000 3.655 91.397 640.000 0.000 0.000 4.877 0.000 3.168 91.955 650.000 0.000 0.000 5.069 0.000 3.108 91.824 1 COMPARISON SPECTRA NUMBER 10 RESIDUAL 380.00 * L 2 1 S *-1.4340D-04 390.00 * L 2 1 S *-4.0642D-04 400.00 * L 2 1 S *-9.1543D-04 410.00 * L 2 1 S *-5.0334D-04 420.00 * L 2 1 ET * 3.1196D-04 430.00 * L + +2 1 + + +S + + + + * 1.2153D-03 440.00 * L 2 1 ET * 1.7633D-03 450.00 * L 2 1 S * 2.3624D-03 460.00 * L 2 1 S * 2.2562D-03 470.00 * L 2 1 S * 8.1870D-04 480.00 * L 2 1 S *-1.1880D-03 490.00 * L 2 1 S *-3.1939D-03 500.00 * L 2 1 TE *-5.2985D-03 510.00 * L 2 1 S *-6.5431D-03 520.00 * L 21 TE *-6.3691D-03 530.00 * L + 12 + + S + + + + + + *-5.4656D-03 540.00 * L 1 2 S *-4.4233D-03 550.00 * L 1 2 TE *-4.2613D-03 560.00 * L 1 2 TE *-3.7421D-03 570.00 * L1 2 S *-2.3539D-03 580.00 *L1 2 S * 1.0304D-04 590.00 ** 2 S * 2.6806D-03 600.00 * 2S * 4.6062D-03 610.00 * *T * 4.6012D-03 620.00 * S * 3.9534D-03 630.00 * S + + + + + + + + + * 2.9535D-03 640.00 *S * 1.9527D-03 650.00 * * 1.1951D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 10 = 3.4345D-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 7.220 0.000 52.234 40.546 390.000 0.000 0.000 7.948 0.000 51.755 40.297 400.000 0.000 0.000 8.276 0.000 51.276 40.448 410.000 0.000 0.000 8.117 0.000 51.324 40.559 420.000 0.000 0.000 7.713 0.000 51.655 40.632 430.000 0.000 0.000 7.398 0.000 51.943 40.659 440.000 0.000 0.000 7.172 0.000 52.018 40.810 450.000 0.000 0.000 7.131 0.000 51.722 41.146 460.000 0.000 0.000 7.487 0.000 51.248 41.265 470.000 0.000 0.000 8.200 0.000 50.549 41.251 480.000 0.000 0.000 9.097 0.000 49.745 41.158 490.000 0.000 0.000 10.124 0.000 48.860 41.016 500.000 0.000 0.000 11.399 0.000 47.745 40.856 510.000 0.000 0.000 12.853 0.000 46.013 41.134 520.000 0.000 0.000 14.301 0.000 43.557 42.141 530.000 0.000 0.000 15.728 0.000 40.356 43.916 540.000 0.000 0.000 17.454 0.000 36.260 46.286 550.000 0.000 0.000 19.479 0.000 31.563 48.957 560.000 0.000 0.000 20.825 0.000 27.123 52.051 570.000 0.000 0.000 19.887 0.000 23.039 57.073 580.000 0.000 0.000 15.995 0.000 18.982 65.023 590.000 0.000 0.000 11.085 0.000 14.753 74.162 600.000 0.000 0.000 7.268 0.000 10.961 81.772 610.000 0.000 0.000 5.186 0.000 8.312 86.502 620.000 0.000 0.000 4.195 0.000 6.570 89.235 630.000 0.000 0.000 3.813 0.000 5.288 90.899 640.000 0.000 0.000 3.765 0.000 4.593 91.642 650.000 0.000 0.000 3.916 0.000 4.508 91.575 1 COMPARISON SPECTRA NUMBER 11 RESIDUAL 380.00 *L 2 1 S *-8.2089D-04 390.00 *L 2 1 S *-9.7821D-04 400.00 * L 2 1 S *-1.3126D-03 410.00 * L 2 1 S *-8.3597D-04 420.00 * L 2 1 S *-2.4409D-04 430.00 * L + 2 + + 1 + + S + + + + * 7.3140D-04 440.00 * L 2 1 S * 1.4198D-03 450.00 * L 2 1 ET * 2.0903D-03 460.00 * L 2 1 S * 2.9457D-03 470.00 * L 2 1 S * 2.2909D-03 480.00 * L 2 1 S * 6.7258D-04 490.00 * L 2 1 S *-1.1008D-03 500.00 * L 2 1 S *-2.6768D-03 510.00 * L 2 1 S *-3.6363D-03 520.00 * L 2 1 S *-3.6249D-03 530.00 * L + 2 1 + + S + + + + + + *-2.9841D-03 540.00 * L 2 1 S *-2.4507D-03 550.00 * L * S *-2.4083D-03 560.00 * L 1 2 S *-2.4433D-03 570.00 * L 1 2 S *-1.6545D-03 580.00 *L1 2 S * 2.8603D-04 590.00 *1 2 S * 2.4804D-03 600.00 *1 2S * 3.7539D-03 610.00 * 2S * 3.8502D-03 620.00 * S * 3.3137D-03 630.00 * S + + + + + + + + + * 2.4314D-03 640.00 *S * 1.5781D-03 650.00 * * 1.0259D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 11 = 2.3628D-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 4.829 0.000 61.968 33.203 390.000 0.000 0.000 5.331 0.000 61.576 33.093 400.000 0.000 0.000 5.563 0.000 61.144 33.293 410.000 0.000 0.000 5.454 0.000 61.176 33.370 420.000 0.000 0.000 5.174 0.000 61.457 33.369 430.000 0.000 0.000 4.955 0.000 61.705 33.340 440.000 0.000 0.000 4.800 0.000 61.757 33.443 450.000 0.000 0.000 4.778 0.000 61.469 33.753 460.000 0.000 0.000 5.028 0.000 61.044 33.928 470.000 0.000 0.000 5.527 0.000 60.432 34.041 480.000 0.000 0.000 6.158 0.000 59.730 34.112 490.000 0.000 0.000 6.887 0.000 58.953 34.160 500.000 0.000 0.000 7.801 0.000 57.962 34.236 510.000 0.000 0.000 8.874 0.000 56.353 34.773 520.000 0.000 0.000 9.990 0.000 53.969 36.042 530.000 0.000 0.000 11.148 0.000 50.739 38.113 540.000 0.000 0.000 12.607 0.000 46.458 40.934 550.000 0.000 0.000 14.385 0.000 41.347 44.268 560.000 0.000 0.000 15.698 0.000 36.264 48.038 570.000 0.000 0.000 15.224 0.000 31.284 53.492 580.000 0.000 0.000 12.373 0.000 26.045 61.583 590.000 0.000 0.000 8.656 0.000 20.436 70.908 600.000 0.000 0.000 5.730 0.000 15.329 78.940 610.000 0.000 0.000 4.121 0.000 11.716 84.162 620.000 0.000 0.000 3.353 0.000 9.315 87.331 630.000 0.000 0.000 3.063 0.000 7.535 89.403 640.000 0.000 0.000 3.034 0.000 6.563 90.403 650.000 0.000 0.000 3.158 0.000 6.447 90.396 1 COMPARISON SPECTRA NUMBER 12 RESIDUAL 380.00 *L 2 1 S * 5.0982D-04 390.00 *L 2 1 S *-1.6395D-03 400.00 *L 2 1 S *-1.4125D-03 410.00 *L 2 1 S *-8.1391D-04 420.00 *L 2 1 S *-2.5681D-04 430.00 *L + 2 + + 1+ + S + + + + * 1.7629D-04 440.00 *L 2 1 S * 3.1042D-04 450.00 * L 2 1 S * 7.6099D-04 460.00 * L 2 1 S * 2.6429D-03 470.00 * L 2 1 S * 2.2825D-03 480.00 * L 2 1 S * 1.1363D-03 490.00 * L 2 1 S *-8.4280D-04 500.00 * L 2 1 S *-1.8483D-03 510.00 * L 2 1 S *-2.4063D-03 520.00 * L 2 1 S *-2.6827D-03 530.00 * L +2 +1 + S + + + + + + *-2.2471D-03 540.00 * L 2 1 S *-1.6543D-03 550.00 * L 2 1 TE *-1.5056D-03 560.00 *L 21 S *-1.6217D-03 570.00 *L 12 TE *-1.0906D-03 580.00 * 1 2 S * 2.4219D-04 590.00 * 1 2 S * 1.7725D-03 600.00 *1 2S * 2.4963D-03 610.00 * 2S * 2.5767D-03 620.00 * 2S * 2.3603D-03 630.00 **T + + + + + + + + + * 1.8589D-03 640.00 *S * 1.0749D-03 650.00 * * 7.7737D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 12 = 1.7288D-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 3.153 0.000 71.207 25.640 390.000 0.000 0.000 3.488 0.000 70.904 25.608 400.000 0.000 0.000 3.647 0.000 70.541 25.812 410.000 0.000 0.000 3.575 0.000 70.560 25.865 420.000 0.000 0.000 3.386 0.000 70.786 25.828 430.000 0.000 0.000 3.239 0.000 70.986 25.775 440.000 0.000 0.000 3.137 0.000 71.019 25.845 450.000 0.000 0.000 3.126 0.000 70.762 26.112 460.000 0.000 0.000 3.295 0.000 70.408 26.297 470.000 0.000 0.000 3.633 0.000 69.905 26.462 480.000 0.000 0.000 4.061 0.000 69.330 26.608 490.000 0.000 0.000 4.560 0.000 68.692 26.748 500.000 0.000 0.000 5.191 0.000 67.869 26.940 510.000 0.000 0.000 5.949 0.000 66.483 27.568 520.000 0.000 0.000 6.769 0.000 64.351 28.880 530.000 0.000 0.000 7.661 0.000 61.364 30.975 540.000 0.000 0.000 8.830 0.000 57.264 33.906 550.000 0.000 0.000 10.312 0.000 52.160 37.528 560.000 0.000 0.000 11.514 0.000 46.813 41.672 570.000 0.000 0.000 11.400 0.000 41.227 47.373 580.000 0.000 0.000 9.442 0.000 34.978 55.580 590.000 0.000 0.000 6.737 0.000 27.992 65.271 600.000 0.000 0.000 4.546 0.000 21.399 74.055 610.000 0.000 0.000 3.316 0.000 16.592 80.092 620.000 0.000 0.000 2.726 0.000 13.325 83.949 630.000 0.000 0.000 2.509 0.000 10.864 86.627 640.000 0.000 0.000 2.497 0.000 9.507 87.996 650.000 0.000 0.000 2.601 0.000 9.345 88.054 1 COMPARISON SPECTRA NUMBER 13 RESIDUAL 380.00 * 2 1 S *-1.9242D-03 390.00 * 2 1 TE *-1.5497D-03 400.00 * 2 1 TE *-1.6358D-03 410.00 *L 2 1 S *-1.3729D-03 420.00 *L 2 1 S *-1.2158D-03 430.00 *L + + + + 1 + S + + + + *-1.1070D-03 440.00 *L 2 1 S *-9.2543D-04 450.00 *L 2 1 S *-1.7178D-04 460.00 *L 2 1 S * 1.0807D-03 470.00 *L 2 1 ET * 8.9411D-04 480.00 *L 2 1 S * 1.4591D-03 490.00 *L 2 1 S * 7.8324D-04 500.00 * L 2 1 S * 5.5289D-04 510.00 * L 2 1 S * 2.4998D-04 520.00 *L 2 1 S * 2.7700D-04 530.00 *L 2 + + 1 + S + + + + + + * 3.3695D-04 540.00 *L 2 1 S * 5.6089D-04 550.00 *L 2 1 S * 3.8981D-04 560.00 *L 2 1 S * 1.7026D-04 570.00 * 21 S * 1.0606D-04 580.00 * * S * 6.3147D-04 590.00 * 12 S * 9.8733D-04 600.00 *1 2S * 1.0787D-03 610.00 * 2S * 1.1417D-03 620.00 * S * 1.0523D-03 630.00 *S + + + + + + + + + * 8.7727D-04 640.00 * * 4.6643D-04 650.00 * * 2.9293D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 13 = 1.0010D-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 2.052 0.000 78.967 18.981 390.000 0.000 0.000 2.273 0.000 78.742 18.985 400.000 0.000 0.000 2.380 0.000 78.456 19.164 410.000 0.000 0.000 2.333 0.000 78.466 19.201 420.000 0.000 0.000 2.207 0.000 78.638 19.154 430.000 0.000 0.000 2.110 0.000 78.792 19.098 440.000 0.000 0.000 2.043 0.000 78.811 19.146 450.000 0.000 0.000 2.037 0.000 78.600 19.362 460.000 0.000 0.000 2.151 0.000 78.321 19.528 470.000 0.000 0.000 2.376 0.000 77.931 19.693 480.000 0.000 0.000 2.664 0.000 77.484 19.852 490.000 0.000 0.000 2.999 0.000 76.989 20.013 500.000 0.000 0.000 3.426 0.000 76.344 20.230 510.000 0.000 0.000 3.950 0.000 75.226 20.824 520.000 0.000 0.000 4.534 0.000 73.459 22.008 530.000 0.000 0.000 5.195 0.000 70.910 23.895 540.000 0.000 0.000 6.090 0.000 67.306 26.604 550.000 0.000 0.000 7.267 0.000 62.644 30.088 560.000 0.000 0.000 8.302 0.000 57.518 34.180 570.000 0.000 0.000 8.410 0.000 51.831 39.759 580.000 0.000 0.000 7.138 0.000 45.062 47.800 590.000 0.000 0.000 5.235 0.000 37.067 57.698 600.000 0.000 0.000 3.629 0.000 29.114 67.257 610.000 0.000 0.000 2.703 0.000 23.043 74.255 620.000 0.000 0.000 2.254 0.000 18.777 78.970 630.000 0.000 0.000 2.099 0.000 15.483 82.418 640.000 0.000 0.000 2.102 0.000 13.637 84.262 650.000 0.000 0.000 2.191 0.000 13.417 84.392 1 COMPARISON SPECTRA NUMBER 14 RESIDUAL 380.00 * 2 1 S *-1.3712D-03 390.00 * 2 1 S *-9.7933D-04 400.00 * 2 1 S *-1.3642D-03 410.00 * 2 1 S *-1.5055D-03 420.00 * 2 1 S *-1.8207D-03 430.00 * 2 + + + + 1+ S + + + + *-2.0341D-03 440.00 * 2 1 S *-2.1005D-03 450.00 * 2 1 S *-1.4240D-03 460.00 * 2 1 S *-9.2093D-04 470.00 *L 2 1 S *-4.5912D-04 480.00 *L 2 1 S * 5.5333D-04 490.00 *L 2 1 S * 1.7194D-03 500.00 *L 2 1 S * 2.0344D-03 510.00 *L 2 1 S * 2.2952D-03 520.00 *L 2 1 S * 2.5259D-03 530.00 *L 2 + + 1 + S + + + + + + * 2.4710D-03 540.00 *L 2 1 S * 2.3463D-03 550.00 * 2 1 S * 2.1664D-03 560.00 * 2 1 S * 1.8132D-03 570.00 * 2 1 S * 1.4135D-03 580.00 * 2 1 S * 1.1620D-03 590.00 * * S * 5.5755D-04 600.00 *12 S * 1.2351D-04 610.00 *2 S *-3.9003D-05 620.00 *2S * 4.9321D-05 630.00 *S + + + + + + + + + * 6.5501D-05 640.00 * * 1.4068D-04 650.00 * * 6.5501D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 14 = 1.5722D-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 1.287 0.000 85.551 13.163 390.000 0.000 0.000 1.427 0.000 85.394 13.179 400.000 0.000 0.000 1.496 0.000 85.185 13.319 410.000 0.000 0.000 1.466 0.000 85.190 13.344 420.000 0.000 0.000 1.386 0.000 85.313 13.301 430.000 0.000 0.000 1.324 0.000 85.423 13.253 440.000 0.000 0.000 1.281 0.000 85.433 13.285 450.000 0.000 0.000 1.279 0.000 85.275 13.446 460.000 0.000 0.000 1.352 0.000 85.071 13.577 470.000 0.000 0.000 1.496 0.000 84.789 13.715 480.000 0.000 0.000 1.680 0.000 84.467 13.852 490.000 0.000 0.000 1.896 0.000 84.109 13.995 500.000 0.000 0.000 2.173 0.000 83.641 14.186 510.000 0.000 0.000 2.517 0.000 82.810 14.673 520.000 0.000 0.000 2.910 0.000 81.467 15.623 530.000 0.000 0.000 3.370 0.000 79.485 17.145 540.000 0.000 0.000 4.012 0.000 76.606 19.382 550.000 0.000 0.000 4.885 0.000 72.749 22.366 560.000 0.000 0.000 5.706 0.000 68.310 25.984 570.000 0.000 0.000 5.925 0.000 63.095 30.980 580.000 0.000 0.000 5.178 0.000 56.476 38.346 590.000 0.000 0.000 3.933 0.000 48.120 47.946 600.000 0.000 0.000 2.828 0.000 39.202 57.970 610.000 0.000 0.000 2.168 0.000 31.943 65.889 620.000 0.000 0.000 1.847 0.000 26.585 71.568 630.000 0.000 0.000 1.749 0.000 22.293 75.958 640.000 0.000 0.000 1.768 0.000 19.824 78.408 650.000 0.000 0.000 1.846 0.000 19.528 78.626 1 COMPARISON SPECTRA NUMBER 15 RESIDUAL 380.00 * 2 1 S *-1.2447D-04 390.00 * 2 1 S * 1.9356D-04 400.00 * 2 1 S *-3.9329D-04 410.00 * 2 1 S *-7.1129D-04 420.00 * 2 1 S *-1.2367D-03 430.00 * 2 + + + + + 1 S + + + + *-1.7497D-03 440.00 * 2 1 S *-1.9815D-03 450.00 * 2 1 S *-1.8857D-03 460.00 * 2 1 TE *-1.9553D-03 470.00 * 2 1 TE *-1.5286D-03 480.00 * 2 1 S *-4.6036D-04 490.00 * 2 1 S * 1.5889D-03 500.00 * 2 1 S * 2.4698D-03 510.00 * 2 1 S * 2.9947D-03 520.00 * 2 1 S * 3.2543D-03 530.00 * 2 + + 1+ ET + + + + + + * 3.0077D-03 540.00 * 2 1 S * 2.6608D-03 550.00 * 2 1 S * 2.4687D-03 560.00 * 2 1 S * 2.2163D-03 570.00 * 2 1 ET * 1.6814D-03 580.00 *2 1 S * 6.3945D-04 590.00 *21 S *-6.8339D-04 600.00 ** S *-1.5053D-03 610.00 **S *-1.6446D-03 620.00 *S *-1.3965D-03 630.00 *E + + + + + + + + + *-1.1054D-03 640.00 * *-6.5999D-04 650.00 * *-4.1613D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 15 = 1.8285D-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 0.791 0.000 90.525 8.684 390.000 0.000 0.000 0.878 0.000 90.422 8.700 400.000 0.000 0.000 0.921 0.000 90.279 8.800 410.000 0.000 0.000 0.902 0.000 90.281 8.817 420.000 0.000 0.000 0.853 0.000 90.363 8.784 430.000 0.000 0.000 0.814 0.000 90.438 8.748 440.000 0.000 0.000 0.788 0.000 90.444 8.768 450.000 0.000 0.000 0.787 0.000 90.332 8.880 460.000 0.000 0.000 0.833 0.000 90.193 8.974 470.000 0.000 0.000 0.923 0.000 90.001 9.076 480.000 0.000 0.000 1.038 0.000 89.783 9.180 490.000 0.000 0.000 1.173 0.000 89.539 9.288 500.000 0.000 0.000 1.346 0.000 89.219 9.435 510.000 0.000 0.000 1.565 0.000 88.643 9.792 520.000 0.000 0.000 1.820 0.000 87.695 10.485 530.000 0.000 0.000 2.125 0.000 86.273 11.602 540.000 0.000 0.000 2.560 0.000 84.163 13.276 550.000 0.000 0.000 3.169 0.000 81.256 15.575 560.000 0.000 0.000 3.774 0.000 77.780 18.446 570.000 0.000 0.000 4.009 0.000 73.493 22.498 580.000 0.000 0.000 3.607 0.000 67.724 28.669 590.000 0.000 0.000 2.846 0.000 59.927 37.227 600.000 0.000 0.000 2.134 0.000 50.921 46.945 610.000 0.000 0.000 1.696 0.000 43.002 55.302 620.000 0.000 0.000 1.484 0.000 36.781 61.734 630.000 0.000 0.000 1.438 0.000 31.547 67.016 640.000 0.000 0.000 1.473 0.000 28.428 70.100 650.000 0.000 0.000 1.540 0.000 28.049 70.411 1 COMPARISON SPECTRA NUMBER 16 RESIDUAL 380.00 * 2 1 ET * 2.2640D-03 390.00 * 2 1 S * 2.6673D-03 400.00 * 2 1 S * 2.1593D-03 410.00 * 2 1 S * 1.8242D-03 420.00 * 2 1 S * 1.5182D-03 430.00 * 2 + + + + + 1 S + + + + * 1.0979D-03 440.00 * 2 1 S * 9.4061D-04 450.00 * 2 1 ET * 2.7585D-04 460.00 * 2 1 S *-5.2255D-04 470.00 * 2 1 S *-8.0608D-04 480.00 * 2 1 S *-9.4606D-05 490.00 * 2 1 ET * 2.0441D-03 500.00 * 2 1 S * 3.1585D-03 510.00 * 2 1 S * 3.7903D-03 520.00 * 2 1 S * 3.5777D-03 530.00 * 2 + + + S + + + + + + * 3.1802D-03 540.00 * 2 1 S * 2.4796D-03 550.00 *2 1 S * 2.3422D-03 560.00 *2 1 S * 2.1569D-03 570.00 *2 1 S * 1.5897D-03 580.00 *2 1S * 1.7732D-04 590.00 *21 S *-1.4187D-03 600.00 *1TE *-2.5298D-03 610.00 **E *-2.7606D-03 620.00 *S *-2.4438D-03 630.00 * + + + + + + + + + *-1.7735D-03 640.00 * *-1.0586D-03 650.00 * *-6.6491D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 16 = 2.1717D-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 0.467 0.000 94.155 5.378 390.000 0.000 0.000 0.518 0.000 94.090 5.391 400.000 0.000 0.000 0.544 0.000 93.999 5.457 410.000 0.000 0.000 0.533 0.000 94.000 5.467 420.000 0.000 0.000 0.504 0.000 94.052 5.444 430.000 0.000 0.000 0.481 0.000 94.099 5.420 440.000 0.000 0.000 0.466 0.000 94.102 5.433 450.000 0.000 0.000 0.465 0.000 94.030 5.505 460.000 0.000 0.000 0.492 0.000 93.941 5.566 470.000 0.000 0.000 0.546 0.000 93.820 5.634 480.000 0.000 0.000 0.615 0.000 93.681 5.704 490.000 0.000 0.000 0.695 0.000 93.527 5.778 500.000 0.000 0.000 0.799 0.000 93.324 5.877 510.000 0.000 0.000 0.932 0.000 92.953 6.115 520.000 0.000 0.000 1.088 0.000 92.338 6.574 530.000 0.000 0.000 1.278 0.000 91.402 7.320 540.000 0.000 0.000 1.554 0.000 89.992 8.453 550.000 0.000 0.000 1.949 0.000 88.006 10.045 560.000 0.000 0.000 2.357 0.000 85.560 12.083 570.000 0.000 0.000 2.553 0.000 82.422 15.025 580.000 0.000 0.000 2.358 0.000 77.984 19.658 590.000 0.000 0.000 1.930 0.000 71.588 26.482 600.000 0.000 0.000 1.513 0.000 63.581 34.906 610.000 0.000 0.000 1.252 0.000 55.922 42.826 620.000 0.000 0.000 1.133 0.000 49.446 49.421 630.000 0.000 0.000 1.129 0.000 43.651 55.220 640.000 0.000 0.000 1.178 0.000 40.034 58.788 650.000 0.000 0.000 1.234 0.000 39.588 59.178 1 COMPARISON SPECTRA NUMBER 17 RESIDUAL 380.00 *2 1 S * 7.2324D-04 390.00 *2 1S * 1.0702D-03 400.00 *2 1 S * 2.7948D-03 410.00 *2 1 S * 2.6256D-03 420.00 *2 1 S * 2.4421D-03 430.00 * 2 + + + + + 1 S + + + + * 2.2704D-03 440.00 * 2 1 S * 1.8320D-03 450.00 * 2 1 S * 4.0514D-04 460.00 * 2 1 S *-1.3713D-03 470.00 * 2 1 S *-1.6575D-04 480.00 * 2 1 S *-2.0407D-04 490.00 * 2 1 TE *-1.2256D-03 500.00 * 2 1 S *-3.6915D-04 510.00 * 2 1 S * 4.6381D-05 520.00 *2 1 S *-4.2786D-04 530.00 *2 + + +1 S + + + + + + *-1.2116D-03 540.00 *2 1 S *-1.8170D-03 550.00 *2 1 S *-1.6387D-03 560.00 * 1S *-1.0923D-03 570.00 * 1S *-1.4263D-03 580.00 * 1S *-2.8250D-03 590.00 * 1S *-3.6947D-03 600.00 *1S *-3.8938D-03 610.00 *S *-3.5339D-03 620.00 *S *-3.0217D-03 630.00 * + + + + + + + + + *-2.2568D-03 640.00 * *-1.5260D-03 650.00 * *-9.5442D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 17 = 2.0775D-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 0.303 0.000 96.131 3.566 390.000 0.000 0.000 0.336 0.000 96.089 3.575 400.000 0.000 0.000 0.353 0.000 96.027 3.620 410.000 0.000 0.000 0.346 0.000 96.028 3.626 420.000 0.000 0.000 0.327 0.000 96.062 3.611 430.000 0.000 0.000 0.312 0.000 96.094 3.594 440.000 0.000 0.000 0.302 0.000 96.096 3.603 450.000 0.000 0.000 0.302 0.000 96.047 3.651 460.000 0.000 0.000 0.320 0.000 95.987 3.693 470.000 0.000 0.000 0.354 0.000 95.906 3.740 480.000 0.000 0.000 0.399 0.000 95.813 3.788 490.000 0.000 0.000 0.452 0.000 95.709 3.839 500.000 0.000 0.000 0.520 0.000 95.572 3.908 510.000 0.000 0.000 0.607 0.000 95.321 4.072 520.000 0.000 0.000 0.710 0.000 94.902 4.388 530.000 0.000 0.000 0.837 0.000 94.261 4.902 540.000 0.000 0.000 1.023 0.000 93.287 5.690 550.000 0.000 0.000 1.292 0.000 91.897 6.811 560.000 0.000 0.000 1.577 0.000 90.155 8.268 570.000 0.000 0.000 1.728 0.000 87.870 10.402 580.000 0.000 0.000 1.623 0.000 84.539 13.838 590.000 0.000 0.000 1.362 0.000 79.534 19.105 600.000 0.000 0.000 1.101 0.000 72.907 25.991 610.000 0.000 0.000 0.941 0.000 66.159 32.900 620.000 0.000 0.000 0.875 0.000 60.112 39.014 630.000 0.000 0.000 0.894 0.000 54.411 44.695 640.000 0.000 0.000 0.947 0.000 50.705 48.348 650.000 0.000 0.000 0.994 0.000 50.239 48.766