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 NAFTYLAZOXIN Cu-solí Jindøich Èapek METAL1 METAL2 LIGAND1 LIGAND2 PROTON HYDROXO ******** ******** ********* ********* ******** ********* CU ABSENT NAFT ABSENT ABSENT ABSENT SPECIES FORMULA LOG BETA F OR V MOL.ABS. 1 CU(1)NAFT(1).................. 7.8000 VARY VARY 2 CU(1)NAFT(2).................. 13.3000 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. CU 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 13 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 0.6458 0.6348 0.6392 0.6559 0.6811 0.7137 0.7591 0.8207 0.8979 0.9872 1.0704 1.1152 1.0933 1.0181 0.9277 0.8239 0.6820 0.5071 0.3381 0.2021 0.1089 0.0539 0.0259 0.0133 0.0077 0.0051 0.0038 0.0029 2 0.6531 0.6485 0.6596 0.6830 0.7143 0.7505 0.7962 0.8543 0.9237 1.0010 1.0688 1.0962 1.0594 0.9768 0.8836 0.7803 0.6444 0.4794 0.3200 0.1911 0.1028 0.0510 0.0248 0.0129 0.0077 0.0053 0.0040 0.0033 3 0.6608 0.6627 0.6807 0.7111 0.7486 0.7886 0.8346 0.8888 0.9499 1.0147 1.0665 1.0763 1.0251 0.9351 0.8388 0.7358 0.6053 0.4502 0.3005 0.1791 0.0961 0.0476 0.0232 0.0123 0.0075 0.0052 0.0040 0.0032 4 0.6670 0.6751 0.7001 0.7373 0.7809 0.8246 0.8709 0.9215 0.9746 1.0274 1.0637 1.0562 0.9914 0.8938 0.7943 0.6915 0.5665 0.4212 0.2812 0.1673 0.0895 0.0444 0.0219 0.0118 0.0074 0.0052 0.0041 0.0034 5 0.6743 0.6889 0.7212 0.7655 0.8153 0.8630 0.9098 0.9564 1.0010 1.0409 1.0604 1.0348 0.9562 0.8507 0.7477 0.6452 0.5256 0.3904 0.2607 0.1549 0.0829 0.0414 0.0208 0.0116 0.0076 0.0056 0.0045 0.0039 6 0.6814 0.7036 0.7442 0.7968 0.8540 0.9068 0.9541 0.9961 1.0306 1.0546 1.0540 1.0077 0.9131 0.7987 0.6916 0.5892 0.4761 0.3529 0.2355 0.1397 0.0746 0.0374 0.0191 0.0109 0.0073 0.0055 0.0045 0.0039 7 0.6891 0.7193 0.7686 0.8299 0.8956 0.9538 1.0019 1.0388 1.0619 1.0689 1.0469 0.9791 0.8680 0.7440 0.6322 0.5296 0.4232 0.3123 0.2081 0.1231 0.0657 0.0332 0.0174 0.0103 0.0072 0.0055 0.0046 0.0040 8 0.6979 0.7364 0.7951 0.8662 0.9407 1.0052 1.0542 1.0848 1.0955 1.0841 1.0391 0.9487 0.8201 0.6857 0.5684 0.4655 0.3661 0.2682 0.1783 0.1053 0.0564 0.0289 0.0156 0.0097 0.0070 0.0056 0.0048 0.0042 9 0.7065 0.7546 0.8241 0.9063 0.9911 1.0625 1.1116 1.1343 1.1304 1.0981 1.0270 0.9103 0.7620 0.6155 0.4918 0.3886 0.2975 0.2147 0.1419 0.0837 0.0452 0.0240 0.0138 0.0092 0.0070 0.0058 0.0051 0.0045 10 0.7334 0.8082 0.9089 1.0209 1.1293 1.2101 1.2454 1.2339 1.1823 1.0898 0.9486 0.7646 0.5698 0.3962 0.2585 0.1586 0.0928 0.0529 0.0306 0.0186 0.0125 0.0093 0.0076 0.0066 0.0060 0.0054 0.0051 0.0048 11 0.7580 0.8544 0.9789 1.0962 1.1602 1.1368 1.0509 0.9438 0.8330 0.7197 0.5989 0.4718 0.3495 0.2435 0.1597 0.0992 0.0591 0.0346 0.0206 0.0131 0.0092 0.0072 0.0061 0.0054 0.0050 0.0047 0.0046 0.0045 12 0.7566 0.8536 0.9787 1.0956 1.1562 1.1267 1.0353 0.9243 0.8114 0.6981 0.5791 0.4554 0.3373 0.2351 0.1545 0.0962 0.0576 0.0339 0.0204 0.0131 0.0094 0.0074 0.0063 0.0057 0.0054 0.0051 0.0050 0.0049 13 0.7502 0.8463 0.9702 1.0855 1.1446 1.1140 1.0225 0.9118 0.7997 0.6876 0.5703 0.4487 0.3325 0.2319 0.1526 0.0952 0.0571 0.0338 0.0204 0.0132 0.0095 0.0075 0.0065 0.0060 0.0057 0.0054 0.0054 0.0054 TRACE= 12.131371 FOR SECOND MOMENT OF ABSORBANCE MATRIX (SQUARE MATRIX) OF N= 28 COLUMNS AND 13 ROWS I(RANK) EIGENVALUE SUM OF EIGENV. TRACE MINUS SUM OF E. DEGREE OF FR. RESID.STAND.DEV. 1 11.527151 11.527151 0.604220 27 0.149595 2 0.576852 12.104003 0.027368 26 0.032444 3 0.027336 12.131338 0.000032 25 0.001140 4 0.000031 12.131369 0.000002 24 0.000286 5 0.000001 12.131371 0.000000 23 0.000143 6 0.000000 12.131371 0.000000 22 0.000080 7 0.000000 12.131371 0.000000 21 0.000078 8 0.000000 12.131371 0.000000 20 0.000076 9 0.000000 12.131371 0.000000 19 0.000074 10 0.000000 12.131371 0.000000 18 0.000072 11 0.000000 12.131371 0.000000 17 0.000070 12 0.000000 12.131371 0.000000 16 0.000068 13 0.000000 12.131371 0.000000 15 0.000067 14 0.000000 12.131371 0.000000 14 0.000065 15 0.000000 12.131371 0.000000 13 0.000064 16 0.000000 12.131371 0.000000 12 0.000062 17 0.000000 12.131371 0.000000 11 0.000061 18 0.000000 12.131371 0.000000 10 0.000060 19 0.000000 12.131371 0.000000 9 0.000058 20 0.000000 12.131371 0.000000 8 0.000057 21 0.000000 12.131371 0.000000 7 0.000055 22 0.000000 12.131371 0.000000 6 0.000052 23 0.000000 12.131371 0.000000 5 0.000049 24 0.000000 12.131371 0.000000 4 0.000045 25 0.000000 12.131371 0.000000 3 0.000044 26 0.000000 12.131371 0.000000 2 0.000043 27 0.000000 12.131371 0.000000 1 0.000042 SEARCH OF FATAL ABSORBANCE VALUES AND FOLLOWING CORRECTIONS SOL. WAVELENGTH AND CORRECTION 1 13 -0.004 14 -0.003 18 0.004 19 0.004 10 13 -0.005 14 -0.004 18 0.006 19 0.006 TRACE= 12.130135 FOR SECOND MOMENT OF ABSORBANCE MATRIX (SQUARE MATRIX) OF N= 28 COLUMNS AND 13 ROWS I(RANK) EIGENVALUE SUM OF EIGENV. TRACE MINUS SUM OF E. DEGREE OF FR. RESID.STAND.DEV. 1 11.526007 11.526007 0.604128 27 0.149583 2 0.576817 12.102824 0.027311 26 0.032410 3 0.027296 12.130119 0.000015 25 0.000778 4 0.000012 12.130132 0.000003 24 0.000349 5 0.000002 12.130134 0.000001 23 0.000247 6 0.000001 12.130135 0.000000 22 0.000136 7 0.000000 12.130135 0.000000 21 0.000065 8 0.000000 12.130135 0.000000 20 0.000063 9 0.000000 12.130135 0.000000 19 0.000061 10 0.000000 12.130135 0.000000 18 0.000059 11 0.000000 12.130135 0.000000 17 0.000057 12 0.000000 12.130135 0.000000 16 0.000055 13 0.000000 12.130135 0.000000 15 0.000053 14 0.000000 12.130135 0.000000 14 0.000051 15 0.000000 12.130135 0.000000 13 0.000050 16 0.000000 12.130135 0.000000 12 0.000049 17 0.000000 12.130135 0.000000 11 0.000047 18 0.000000 12.130135 0.000000 10 0.000046 19 0.000000 12.130135 0.000000 9 0.000044 20 0.000000 12.130135 0.000000 8 0.000041 21 0.000000 12.130135 0.000000 7 0.000040 22 0.000000 12.130135 0.000000 6 0.000039 23 0.000000 12.130135 0.000000 5 0.000038 24 0.000000 12.130135 0.000000 4 0.000037 25 0.000000 12.130135 0.000000 3 0.000037 26 0.000000 12.130135 0.000000 2 0.000036 27 0.000000 12.130135 0.000000 1 0.000036 KNOWN AND FIXED MOLAR ABSORPTIVITIES HEADING 1#REFERS TO THE SPECIES CU 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 NAFTYLAZOXIN Cu-solí Jindøich Èapek COMPOSITION OF SOLUTIONS USED TO OBTAIN SPECTRA SPECTRUM METAL 1 METAL 2 LIGAND 1 LIGAND 2 PH PATHLENGTH L1/M1 L2/M1 L1/M2 L2/M2 H/L1 H/L2 NUMBER ------------- MOLES PER LITER ------------- (CMS.) ------------------CONCENTRATION RATIO------------------ 1 1.2790D-05 0.0000D-01 3.0300D-04 0.0000D-01 4.777 0.198 23.69 0.00 0.00 0.00 0.06********** 2 2.2630D-05 0.0000D-01 3.0300D-04 0.0000D-01 4.776 0.198 13.39 0.00 0.00 0.00 0.06********** 3 3.2470D-05 0.0000D-01 3.0300D-04 0.0000D-01 4.775 0.198 9.33 0.00 0.00 0.00 0.06********** 4 4.2310D-05 0.0000D-01 3.0300D-04 0.0000D-01 4.774 0.198 7.16 0.00 0.00 0.00 0.06********** 5 5.2150D-05 0.0000D-01 3.0300D-04 0.0000D-01 4.773 0.198 5.81 0.00 0.00 0.00 0.06********** 6 6.3950D-05 0.0000D-01 3.0300D-04 0.0000D-01 4.772 0.198 4.74 0.00 0.00 0.00 0.06********** 7 7.5760D-05 0.0000D-01 3.0300D-04 0.0000D-01 4.771 0.198 4.00 0.00 0.00 0.00 0.06********** 8 8.8550D-05 0.0000D-01 3.0300D-04 0.0000D-01 4.770 0.198 3.42 0.00 0.00 0.00 0.06********** 9 1.0330D-04 0.0000D-01 3.0300D-04 0.0000D-01 4.768 0.198 2.93 0.00 0.00 0.00 0.06********** 10 1.5740D-04 0.0000D-01 3.0300D-04 0.0000D-01 4.763 0.198 1.93 0.00 0.00 0.00 0.06********** 11 3.3450D-04 0.0000D-01 3.0300D-04 0.0000D-01 4.745 0.198 0.91 0.00 0.00 0.00 0.06********** 12 5.3130D-04 0.0000D-01 3.0300D-04 0.0000D-01 4.727 0.198 0.57 0.00 0.00 0.00 0.06********** 13 9.8390D-04 0.0000D-01 3.0300D-04 0.0000D-01 4.688 0.198 0.31 0.00 0.00 0.00 0.07********** INTERMEDIATE CALCULATIONS COEFFICIENT MATRIX CC = 0.288211D-01 -0.169206D-01 CC = -0.169206D-01 0.111504D-01 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.189948D-02 DE = -0.266755D-04 CK= 0.125303D-02 DE = 0.153598D-04 BC(INVERT) = 0.318039D+03 0.482621D+03 BC(INVERT) = 0.482621D+03 0.822055D+03 CORRELATION MATRIX 0.100000D+01 0.943877D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA WITH THE INPUT#CONSTANTS IS 4.7264D-03 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 4.6745D-03 1 7.8006 0.0834 SHIFT= 0.0006 2 13.4133 0.1340 SHIFT= 0.1133 1 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.346690D-01 -0.193692D-01 CC = -0.193692D-01 0.119116D-01 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.100271D-03 DE = -0.320140D-04 CK= -0.602849D-04 DE = 0.180815D-04 BC(INVERT) = 0.315144D+03 0.512450D+03 BC(INVERT) = 0.512450D+03 0.917235D+03 CORRELATION MATRIX 0.100000D+01 0.953138D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 4.6744D-03 1 7.8013 0.0830 SHIFT= 0.0007 2 13.4094 0.1416 SHIFT= -0.0039 2 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.343581D-01 -0.192332D-01 CC = -0.192332D-01 0.118622D-01 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.194858D-06 DE = -0.317489D-04 CK= 0.108514D-05 DE = 0.179463D-04 BC(INVERT) = 0.315082D+03 0.510869D+03 BC(INVERT) = 0.510869D+03 0.912616D+03 CORRELATION MATRIX 0.100000D+01 0.952694D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 4.6744D-03 1 7.8018 0.0830 SHIFT= 0.0005 2 13.4103 0.1412 SHIFT= 0.0009 3 CYCLE(S) CALCULATED *** CONVERGENCE ACHIEVED IN 3 CYCLES *** ***************************************************************************************************************************** ABSORBANCE MATRIX FOR 13 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 0.6458 0.6348 0.6392 0.6559 0.6811 0.7137 0.7591 0.8207 0.8979 0.9872 1.0704 1.1152 1.0893 1.0146 0.9277 0.8239 0.6820 0.5116 0.3422 0.2021 0.1089 0.0539 0.0259 0.0133 0.0077 0.0051 0.0038 0.0029 2 0.6531 0.6485 0.6596 0.6830 0.7143 0.7505 0.7962 0.8543 0.9237 1.0010 1.0688 1.0962 1.0594 0.9768 0.8836 0.7803 0.6444 0.4794 0.3200 0.1911 0.1028 0.0510 0.0248 0.0129 0.0077 0.0053 0.0040 0.0033 3 0.6608 0.6627 0.6807 0.7111 0.7486 0.7886 0.8346 0.8888 0.9499 1.0147 1.0665 1.0763 1.0251 0.9351 0.8388 0.7358 0.6053 0.4502 0.3005 0.1791 0.0961 0.0476 0.0232 0.0123 0.0075 0.0052 0.0040 0.0032 4 0.6670 0.6751 0.7001 0.7373 0.7809 0.8246 0.8709 0.9215 0.9746 1.0274 1.0637 1.0562 0.9914 0.8938 0.7943 0.6915 0.5665 0.4212 0.2812 0.1673 0.0895 0.0444 0.0219 0.0118 0.0074 0.0052 0.0041 0.0034 5 0.6743 0.6889 0.7212 0.7655 0.8153 0.8630 0.9098 0.9564 1.0010 1.0409 1.0604 1.0348 0.9562 0.8507 0.7477 0.6452 0.5256 0.3904 0.2607 0.1549 0.0829 0.0414 0.0208 0.0116 0.0076 0.0056 0.0045 0.0039 6 0.6814 0.7036 0.7442 0.7968 0.8540 0.9068 0.9541 0.9961 1.0306 1.0546 1.0540 1.0077 0.9131 0.7987 0.6916 0.5892 0.4761 0.3529 0.2355 0.1397 0.0746 0.0374 0.0191 0.0109 0.0073 0.0055 0.0045 0.0039 7 0.6891 0.7193 0.7686 0.8299 0.8956 0.9538 1.0019 1.0388 1.0619 1.0689 1.0469 0.9791 0.8680 0.7440 0.6322 0.5296 0.4232 0.3123 0.2081 0.1231 0.0657 0.0332 0.0174 0.0103 0.0072 0.0055 0.0046 0.0040 8 0.6979 0.7364 0.7951 0.8662 0.9407 1.0052 1.0542 1.0848 1.0955 1.0841 1.0391 0.9487 0.8201 0.6857 0.5684 0.4655 0.3661 0.2682 0.1783 0.1053 0.0564 0.0289 0.0156 0.0097 0.0070 0.0056 0.0048 0.0042 9 0.7065 0.7546 0.8241 0.9063 0.9911 1.0625 1.1116 1.1343 1.1304 1.0981 1.0270 0.9103 0.7620 0.6155 0.4918 0.3886 0.2975 0.2147 0.1419 0.0837 0.0452 0.0240 0.0138 0.0092 0.0070 0.0058 0.0051 0.0045 10 0.7334 0.8082 0.9089 1.0209 1.1293 1.2101 1.2454 1.2339 1.1823 1.0898 0.9486 0.7646 0.5648 0.3923 0.2585 0.1586 0.0928 0.0592 0.0364 0.0186 0.0125 0.0093 0.0076 0.0066 0.0060 0.0054 0.0051 0.0048 11 0.7580 0.8544 0.9789 1.0962 1.1602 1.1368 1.0509 0.9438 0.8330 0.7197 0.5989 0.4718 0.3495 0.2435 0.1597 0.0992 0.0591 0.0346 0.0206 0.0131 0.0092 0.0072 0.0061 0.0054 0.0050 0.0047 0.0046 0.0045 12 0.7566 0.8536 0.9787 1.0956 1.1562 1.1267 1.0353 0.9243 0.8114 0.6981 0.5791 0.4554 0.3373 0.2351 0.1545 0.0962 0.0576 0.0339 0.0204 0.0131 0.0094 0.0074 0.0063 0.0057 0.0054 0.0051 0.0050 0.0049 13 0.7502 0.8463 0.9702 1.0855 1.1446 1.1140 1.0225 0.9118 0.7997 0.6876 0.5703 0.4487 0.3325 0.2319 0.1526 0.0952 0.0571 0.0338 0.0204 0.0132 0.0095 0.0075 0.0065 0.0060 0.0057 0.0054 0.0054 0.0054 ***************************************************************************************************************************** RESIDUAL MATRIX FOR 13 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 0.0017 0.0021 0.0018 0.0013 0.0004 -0.0009 -0.0002 0.0025 0.0051 0.0077 0.0102 0.0099 0.0113 0.0115 0.0102 0.0110 0.0114 0.0070 0.0047 0.0046 0.0016 0.0004 0.0001 0.0001 0.0001 0.0001 0.0001 0.0002 2 0.0009 0.0011 0.0012 0.0011 0.0007 0.0002 0.0008 0.0023 0.0036 0.0047 0.0056 0.0052 0.0039 0.0042 0.0054 0.0057 0.0055 0.0059 0.0045 0.0021 0.0006 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 3 -0.0004 -0.0003 -0.0001 -0.0001 -0.0001 -0.0001 0.0004 0.0012 0.0016 0.0018 0.0016 0.0013 0.0009 0.0008 0.0013 0.0013 0.0012 0.0019 0.0016 0.0005 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0002 4 -0.0002 0.0000 0.0003 0.0007 0.0010 0.0017 0.0021 0.0018 0.0011 -0.0002 -0.0018 -0.0023 -0.0027 -0.0030 -0.0030 -0.0032 -0.0033 -0.0023 -0.0015 -0.0012 -0.0004 0.0000 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 5 -0.0011 -0.0011 -0.0010 -0.0007 0.0000 0.0010 0.0010 0.0001 -0.0012 -0.0031 -0.0048 -0.0047 -0.0047 -0.0049 -0.0052 -0.0057 -0.0057 -0.0046 -0.0034 -0.0022 -0.0009 -0.0003 -0.0002 -0.0002 -0.0002 -0.0002 -0.0002 -0.0003 6 -0.0005 -0.0006 -0.0003 0.0002 0.0013 0.0023 0.0020 0.0001 -0.0021 -0.0041 -0.0060 -0.0060 -0.0062 -0.0068 -0.0074 -0.0080 -0.0080 -0.0068 -0.0050 -0.0032 -0.0011 -0.0003 -0.0001 0.0000 -0.0001 -0.0001 0.0000 -0.0001 7 -0.0006 -0.0011 -0.0011 -0.0008 -0.0004 0.0002 -0.0007 -0.0031 -0.0048 -0.0059 -0.0066 -0.0059 -0.0057 -0.0059 -0.0063 -0.0067 -0.0068 -0.0058 -0.0043 -0.0027 -0.0008 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 8 -0.0011 -0.0018 -0.0021 -0.0025 -0.0026 -0.0028 -0.0045 -0.0067 -0.0078 -0.0078 -0.0072 -0.0064 -0.0060 -0.0056 -0.0053 -0.0053 -0.0054 -0.0043 -0.0032 -0.0023 -0.0006 0.0000 0.0001 0.0000 0.0000 -0.0001 -0.0001 0.0000 9 -0.0003 -0.0013 -0.0020 -0.0030 -0.0039 -0.0049 -0.0067 -0.0081 -0.0082 -0.0071 -0.0052 -0.0035 -0.0031 -0.0018 -0.0005 -0.0002 -0.0004 0.0005 0.0003 -0.0005 0.0001 0.0000 -0.0001 -0.0002 -0.0002 -0.0002 -0.0002 -0.0001 10 0.0022 0.0035 0.0041 0.0045 0.0044 0.0040 0.0065 0.0108 0.0137 0.0149 0.0152 0.0133 0.0131 0.0124 0.0118 0.0122 0.0125 0.0094 0.0069 0.0052 0.0015 0.0002 0.0001 0.0002 0.0002 0.0003 0.0002 0.0002 11 -0.0040 -0.0048 -0.0057 -0.0065 -0.0068 -0.0057 -0.0030 -0.0006 0.0011 0.0021 0.0023 0.0017 0.0007 0.0000 -0.0002 -0.0004 -0.0004 0.0000 0.0002 0.0000 0.0001 0.0002 0.0002 0.0003 0.0004 0.0004 0.0004 0.0004 12 -0.0015 -0.0018 -0.0021 -0.0025 -0.0028 -0.0032 -0.0038 -0.0043 -0.0045 -0.0043 -0.0038 -0.0028 -0.0019 -0.0012 -0.0008 -0.0005 -0.0004 -0.0003 -0.0003 -0.0001 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13 0.0050 0.0059 0.0070 0.0082 0.0088 0.0081 0.0061 0.0041 0.0024 0.0012 0.0005 0.0002 0.0003 0.0003 0.0001 0.0000 -0.0001 -0.0004 -0.0004 -0.0003 -0.0002 -0.0001 -0.0002 -0.0003 -0.0004 -0.0003 -0.0004 -0.0005 ***************************************************************************************************************************** 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 4.14233D-03 4.21686D-03 6.24626D-03 3.90157D-05 1.57900D+00 2.61816D+00 1.01441D-03 8.93442D-03 2 2.31267D-03 2.33057D-03 3.32476D-03 1.10540D-05 1.48547D+00 2.30073D+00 2.87405D-04 4.76667D-03 3 6.15304D-04 6.94308D-04 9.73766D-04 9.48220D-07 1.49358D+00 2.38315D+00 2.46537D-05 1.39795D-03 4 -5.71461D-04 1.22975D-03 1.72455D-03 2.97409D-06 -1.17645D+00 2.40267D+00 7.73262D-05 2.47817D-03 5 -1.94511D-03 2.09703D-03 3.03041D-03 9.18340D-06 -1.55501D+00 2.55550D+00 2.38769D-04 4.35120D-03 6 -2.39568D-03 2.81618D-03 4.19020D-03 1.75578D-05 -1.54685D+00 2.59131D+00 4.56502D-04 6.01111D-03 7 -2.70546D-03 2.72250D-03 3.95302D-03 1.56263D-05 -1.48038D+00 2.25962D+00 4.06285D-04 5.65173D-03 8 -3.26495D-03 3.26924D-03 4.36449D-03 1.90488D-05 -1.39245D+00 2.06468D+00 4.95268D-04 6.19949D-03 9 -2.17189D-03 2.23843D-03 3.59155D-03 1.28992D-05 -1.80681D+00 3.53639D+00 3.35380D-04 5.06237D-03 10 6.55736D-03 6.55736D-03 8.77660D-03 7.70287D-05 1.39571D+00 2.05058D+00 2.00275D-03 1.21702D-02 11 -9.84902D-04 1.74257D-03 2.89099D-03 8.35785D-06 -1.80244D+00 3.83077D+00 2.17304D-04 4.63536D-03 12 -1.53992D-03 1.54260D-03 2.27439D-03 5.17286D-06 -1.56899D+00 2.62771D+00 1.34494D-04 3.68811D-03 13 1.95170D-03 2.21194D-03 3.84177D-03 1.47592D-05 1.87519D+00 3.68902D+00 3.83740D-04 6.30029D-03 ***************************************************************************************************************************** 364 2.32448D-11 2.58995D-03 4.67439D-03 2.18499D-05 8.92476D-01 4.01632D+00 6.07428D-03 6.02452D-03 ***************************************************************************************************************************** 1 CONCENTRATION MATRIX Q(NUMPH,NSPECIES) FREE M1 FREE M2 FREE L1 FREE L2 SOLN. 1 6.3987E-12 0.0000E-01 2.7753E-04 0.0000E-01 SOLN. 2 1.3097E-11 0.0000E-01 2.5795E-04 0.0000E-01 SOLN. 3 2.1985E-11 0.0000E-01 2.3839E-04 0.0000E-01 SOLN. 4 3.3960E-11 0.0000E-01 2.1885E-04 0.0000E-01 SOLN. 5 5.0400E-11 0.0000E-01 1.9934E-04 0.0000E-01 SOLN. 6 7.9168E-11 0.0000E-01 1.7598E-04 0.0000E-01 SOLN. 7 1.2434E-10 0.0000E-01 1.5268E-04 0.0000E-01 SOLN. 8 2.0750E-10 0.0000E-01 1.2758E-04 0.0000E-01 SOLN. 9 4.0051E-10 0.0000E-01 9.8911E-05 0.0000E-01 SOLN. 10 2.9898E-08 0.0000E-01 1.3126E-05 0.0000E-01 SOLN. 11 4.3203E-05 0.0000E-01 1.0217E-07 0.0000E-01 SOLN. 12 2.3079E-04 0.0000E-01 2.0382E-08 0.0000E-01 SOLN. 13 6.8176E-04 0.0000E-01 6.9746E-09 0.0000E-01 NSPECIES 1 2 SOLN. 1 1.1252E-07 1.2677E-05 SOLN. 2 2.1406E-07 2.2416E-05 SOLN. 3 3.3208E-07 3.2138E-05 SOLN. 4 4.7092E-07 4.1839E-05 SOLN. 5 6.3658E-07 5.1513E-05 SOLN. 6 8.8278E-07 6.3067E-05 SOLN. 7 1.2029E-06 7.4557E-05 SOLN. 8 1.6774E-06 8.6872E-05 SOLN. 9 2.5101E-06 1.0079E-04 SOLN. 10 2.4866E-05 1.3250E-04 SOLN. 11 2.7970E-04 1.1601E-05 SOLN. 12 2.9805E-04 2.4661E-06 SOLN. 13 3.0129E-04 8.5306E-07 MOLAR ABSORPTIVITIES OF INDIVIDUAL SPECIES CALCULATED BY PROGRAM USING MULTIPLE REGRESSION ALGORITHM. HEADING 1#REFERS TO THE SPECIES CU(1)NAFT(1) HEADING 2#REFERS TO THE SPECIES CU(1)NAFT(2) HEADING 3#REFERS TO THE SPECIES NAFT WAVELENGTH 1 2 3 380.00 1.2590D+04 2.4619D+04 1.0654D+04 390.00 1.4208D+04 2.7249D+04 1.0339D+04 400.00 1.6294D+04 3.0727D+04 1.0254D+04 410.00 1.8236D+04 3.4636D+04 1.0369D+04 420.00 1.9225D+04 3.8553D+04 1.0633D+04 430.00 1.8692D+04 4.1674D+04 1.1061D+04 440.00 1.7120D+04 4.3333D+04 1.1824D+04 450.00 1.5230D+04 4.3299D+04 1.2996D+04 460.00 1.3328D+04 4.1646D+04 1.4526D+04 470.00 1.1438D+04 3.8342D+04 1.6350D+04 480.00 9.4737D+03 3.3161D+04 1.8145D+04 490.00 7.4501D+03 2.6345D+04 1.9268D+04 500.00 5.5241D+03 1.9094D+04 1.9155D+04 510.00 3.8550D+03 1.2911D+04 1.8081D+04 520.00 2.5357D+03 8.1716D+03 1.6693D+04 530.00 1.5817D+03 4.7283D+03 1.4976D+04 540.00 9.4706D+02 2.5969D+03 1.2499D+04 550.00 5.5548D+02 1.5805D+03 9.3634D+03 560.00 3.3255D+02 9.6483D+02 6.2688D+03 570.00 2.1517D+02 4.9607D+02 3.7388D+03 580.00 1.5537D+02 3.0612D+02 1.9975D+03 590.00 1.2269D+02 2.4274D+02 9.7715D+02 600.00 1.0471D+02 2.2796D+02 4.6334D+02 610.00 9.4579D+01 2.1794D+02 2.3322D+02 620.00 8.9026D+01 2.0778D+02 1.3303D+02 630.00 8.4122D+01 1.9152D+02 8.6624D+01 640.00 8.3188D+01 1.8095D+02 6.2510D+01 650.00 8.2265D+01 1.6943D+02 4.8199D+01 1Titrace NAFTYLAZOXIN Cu-solí Jindøich Èapek STANDARD DEVN. OF CALCULATED MOLAR ABSORPTIVITIES WAVELENGTH 1 2 3 380.00 4.6557D+00 1.3040D+01 4.8407D+00 390.00 5.7987D+00 1.6242D+01 6.0291D+00 400.00 6.8197D+00 1.9101D+01 7.0907D+00 410.00 7.7985D+00 2.1843D+01 8.1084D+00 420.00 8.2871D+00 2.3211D+01 8.6164D+00 430.00 8.0604D+00 2.2576D+01 8.3807D+00 440.00 8.3589D+00 2.3412D+01 8.6910D+00 450.00 1.0620D+01 2.9746D+01 1.1042D+01 460.00 1.2713D+01 3.5607D+01 1.3218D+01 470.00 1.4025D+01 3.9281D+01 1.4582D+01 480.00 1.4920D+01 4.1790D+01 1.5513D+01 490.00 1.3479D+01 3.7754D+01 1.4015D+01 500.00 1.3484D+01 3.7767D+01 1.4020D+01 510.00 1.3294D+01 3.7236D+01 1.3823D+01 520.00 1.2990D+01 3.6384D+01 1.3506D+01 530.00 1.3716D+01 3.8416D+01 1.4261D+01 540.00 1.3956D+01 3.9090D+01 1.4511D+01 550.00 1.0806D+01 3.0267D+01 1.1236D+01 560.00 7.8776D+00 2.2064D+01 8.1906D+00 570.00 5.6514D+00 1.5829D+01 5.8760D+00 580.00 1.8319D+00 5.1310D+00 1.9047D+00 590.00 4.3194D-01 1.2098D+00 4.4911D-01 600.00 2.9420D-01 8.2402D-01 3.0589D-01 610.00 3.7952D-01 1.0630D+00 3.9460D-01 620.00 4.3759D-01 1.2257D+00 4.5498D-01 630.00 4.5388D-01 1.2713D+00 4.7191D-01 640.00 4.4874D-01 1.2569D+00 4.6657D-01 650.00 4.8935D-01 1.3706D+00 5.0880D-01 1Titrace NAFTYLAZOXIN Cu-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 CU CHARACTER L IS USED TO REPRESENT THE SPECIES NAFT CHARACTER 1 IS USED TO REPRESENT THE SPECIES CU(1)NAFT(1) CHARACTER 2 IS USED TO REPRESENT THE SPECIES CU(1)NAFT(2) 1 COMPARISON SPECTRA NUMBER 1 RESIDUAL 380.00 * 2 L S * 1.7273D-03 390.00 * 2 L S * 2.0832D-03 400.00 * 2 L ET * 1.7737D-03 410.00 * 2 L S * 1.2529D-03 420.00 * 2 L S * 4.1009D-04 430.00 * 2 + + + + L + S + + + + *-8.5701D-04 440.00 * 2 L S *-1.8644D-04 450.00 * 2 L S * 2.4830D-03 460.00 * 2 L ET * 5.1403D-03 470.00 * 2 L S * 7.7356D-03 480.00 * 2 L ET * 1.0166D-02 490.00 * 2 L ET * 9.8957D-03 500.00 * 2 L ET * 1.1342D-02 510.00 * 2 L ET * 1.1468D-02 520.00 *2 LS * 1.0196D-02 530.00 * + + + + + +T + + + * 1.0966D-02 540.00 * S * 1.1351D-02 550.00 * *T * 6.9547D-03 560.00 * S * 4.6952D-03 570.00 * E* * 4.6016D-03 580.00 * E* * 1.6347D-03 590.00 * S * 4.0787D-04 600.00 *S * 1.3586D-04 610.00 * * 6.5021D-05 620.00 * * 1.3372D-04 630.00 * + + + + + + + + + * 1.4276D-04 640.00 * * 9.1093D-05 650.00 * * 1.7573D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 1 = 6.2463D-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 90.413 0.000 0.043 9.544 390.000 0.000 0.000 89.211 0.000 0.050 10.740 400.000 0.000 0.000 87.910 0.000 0.057 12.033 410.000 0.000 0.000 86.708 0.000 0.062 13.230 420.000 0.000 0.000 85.737 0.000 0.063 14.200 430.000 0.000 0.000 85.267 0.000 0.058 14.675 440.000 0.000 0.000 85.617 0.000 0.050 14.333 450.000 0.000 0.000 86.756 0.000 0.041 13.203 460.000 0.000 0.000 88.391 0.000 0.033 11.576 470.000 0.000 0.000 90.301 0.000 0.026 9.673 480.000 0.000 0.000 92.277 0.000 0.020 7.703 490.000 0.000 0.000 94.108 0.000 0.015 5.878 500.000 0.000 0.000 95.634 0.000 0.011 4.355 510.000 0.000 0.000 96.833 0.000 0.008 3.158 520.000 0.000 0.000 97.807 0.000 0.006 2.187 530.000 0.000 0.000 98.574 0.000 0.004 1.422 540.000 0.000 0.000 99.057 0.000 0.003 0.940 550.000 0.000 0.000 99.232 0.000 0.002 0.765 560.000 0.000 0.000 99.300 0.000 0.002 0.698 570.000 0.000 0.000 99.395 0.000 0.002 0.602 580.000 0.000 0.000 99.302 0.000 0.003 0.695 590.000 0.000 0.000 98.873 0.000 0.005 1.122 600.000 0.000 0.000 97.793 0.000 0.009 2.198 610.000 0.000 0.000 95.891 0.000 0.016 4.093 620.000 0.000 0.000 93.317 0.000 0.025 6.658 630.000 0.000 0.000 90.794 0.000 0.036 9.170 640.000 0.000 0.000 88.279 0.000 0.048 11.673 650.000 0.000 0.000 86.113 0.000 0.060 13.827 1 COMPARISON SPECTRA NUMBER 2 RESIDUAL 380.00 * 2 L S * 8.5106D-04 390.00 * 2 L S * 1.1302D-03 400.00 * 2 L S * 1.1998D-03 410.00 * 2 L S * 1.1077D-03 420.00 * 2 L S * 7.1427D-04 430.00 * + 2 + + +L + S + + + + * 1.9592D-04 440.00 * 2 L S * 7.7684D-04 450.00 * 2 L S * 2.2993D-03 460.00 * 2 L ET * 3.6010D-03 470.00 * 2 L S * 4.7172D-03 480.00 * 2 L S * 5.5557D-03 490.00 * 2 L S * 5.1520D-03 500.00 * 2 L S * 3.9372D-03 510.00 * 2 L S * 4.1669D-03 520.00 * 2 L ET * 5.3906D-03 530.00 *2 + + + + + LS + + + + * 5.6592D-03 540.00 * LS * 5.5267D-03 550.00 * S * 5.8730D-03 560.00 * S * 4.4765D-03 570.00 * S * 2.0689D-03 580.00 * S * 5.8493D-04 590.00 * S *-9.5710D-06 600.00 *S *-1.1863D-04 610.00 * *-1.6943D-05 620.00 * * 2.0470D-05 630.00 * + + + + + + + + + *-2.2057D-05 640.00 * *-6.4400D-07 650.00 * *-8.2770D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 2 = 3.3248D-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 83.209 0.000 0.082 16.709 390.000 0.000 0.000 81.290 0.000 0.093 18.617 400.000 0.000 0.000 79.257 0.000 0.105 20.639 410.000 0.000 0.000 77.416 0.000 0.113 22.471 420.000 0.000 0.000 75.955 0.000 0.114 23.931 430.000 0.000 0.000 75.256 0.000 0.106 24.639 440.000 0.000 0.000 75.777 0.000 0.091 24.132 450.000 0.000 0.000 77.490 0.000 0.075 22.435 460.000 0.000 0.000 80.006 0.000 0.061 19.933 470.000 0.000 0.000 83.031 0.000 0.048 16.921 480.000 0.000 0.000 86.263 0.000 0.037 13.699 490.000 0.000 0.000 89.354 0.000 0.029 10.617 500.000 0.000 0.000 92.008 0.000 0.022 7.970 510.000 0.000 0.000 94.142 0.000 0.017 5.842 520.000 0.000 0.000 95.908 0.000 0.012 4.080 530.000 0.000 0.000 97.321 0.000 0.009 2.670 540.000 0.000 0.000 98.220 0.000 0.006 1.773 550.000 0.000 0.000 98.550 0.000 0.005 1.446 560.000 0.000 0.000 98.676 0.000 0.004 1.320 570.000 0.000 0.000 98.855 0.000 0.005 1.140 580.000 0.000 0.000 98.679 0.000 0.006 1.314 590.000 0.000 0.000 97.877 0.000 0.010 2.113 600.000 0.000 0.000 95.883 0.000 0.018 4.099 610.000 0.000 0.000 92.461 0.000 0.031 7.508 620.000 0.000 0.000 88.006 0.000 0.049 11.945 630.000 0.000 0.000 83.827 0.000 0.068 16.106 640.000 0.000 0.000 79.830 0.000 0.088 20.081 650.000 0.000 0.000 76.518 0.000 0.108 23.374 1 COMPARISON SPECTRA NUMBER 3 RESIDUAL 380.00 * 2 L S *-4.2962D-04 390.00 * 2 L S *-3.3151D-04 400.00 * 2 L S *-8.7796D-05 410.00 * 2 L S *-5.7135D-05 420.00 * 2 L S *-1.0993D-04 430.00 * + 2+ + L + + S + + + + *-9.0062D-05 440.00 * 2 L S * 3.9314D-04 450.00 * 2 L S * 1.1663D-03 460.00 * 2 L S * 1.6168D-03 470.00 * 2 L S * 1.7644D-03 480.00 * 2 L S * 1.6274D-03 490.00 * 2 L ET * 1.3095D-03 500.00 * 2 L S * 9.2782D-04 510.00 * 2 L S * 7.7628D-04 520.00 * 2 L S * 1.3217D-03 530.00 * 2 + + + + +L ET + + + + * 1.2912D-03 540.00 *2 LS * 1.2376D-03 550.00 * LS * 1.8615D-03 560.00 * LS * 1.5606D-03 570.00 * LS * 5.4754D-04 580.00 * LS * 1.4116D-04 590.00 * S * 7.5790D-05 600.00 *S * 1.2798D-04 610.00 * * 1.0145D-04 620.00 * * 1.0726D-04 630.00 * + + + + + + + + + * 1.1306D-04 640.00 * * 1.0750D-04 650.00 * * 1.5861D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 3 = 9.7377D-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 76.152 0.000 0.125 23.723 390.000 0.000 0.000 73.681 0.000 0.141 26.178 400.000 0.000 0.000 71.114 0.000 0.157 28.728 410.000 0.000 0.000 68.835 0.000 0.169 30.996 420.000 0.000 0.000 67.056 0.000 0.169 32.776 430.000 0.000 0.000 66.213 0.000 0.156 33.631 440.000 0.000 0.000 66.842 0.000 0.135 33.023 450.000 0.000 0.000 68.928 0.000 0.113 30.959 460.000 0.000 0.000 72.057 0.000 0.092 27.851 470.000 0.000 0.000 75.923 0.000 0.074 24.003 480.000 0.000 0.000 80.186 0.000 0.058 19.755 490.000 0.000 0.000 84.398 0.000 0.045 15.557 500.000 0.000 0.000 88.123 0.000 0.035 11.842 510.000 0.000 0.000 91.194 0.000 0.027 8.779 520.000 0.000 0.000 93.791 0.000 0.020 6.189 530.000 0.000 0.000 95.904 0.000 0.014 4.082 540.000 0.000 0.000 97.265 0.000 0.010 2.724 550.000 0.000 0.000 97.767 0.000 0.008 2.225 560.000 0.000 0.000 97.960 0.000 0.007 2.033 570.000 0.000 0.000 98.235 0.000 0.008 1.757 580.000 0.000 0.000 97.965 0.000 0.011 2.024 590.000 0.000 0.000 96.743 0.000 0.017 3.240 600.000 0.000 0.000 93.752 0.000 0.030 6.218 610.000 0.000 0.000 88.767 0.000 0.050 11.182 620.000 0.000 0.000 82.542 0.000 0.077 17.381 630.000 0.000 0.000 76.958 0.000 0.104 22.938 640.000 0.000 0.000 71.834 0.000 0.133 28.033 650.000 0.000 0.000 67.738 0.000 0.161 32.100 1 COMPARISON SPECTRA NUMBER 4 RESIDUAL 380.00 * 2 L S *-2.1597D-04 390.00 * 2 L S *-4.4139D-06 400.00 * 2 L S * 3.0741D-04 410.00 * 2 L S * 6.5313D-04 420.00 * 2 L S * 1.0300D-03 430.00 * + + 2 + L + + + + + + * 1.6748D-03 440.00 * 2 L ET * 2.0501D-03 450.00 * 2 L S * 1.7711D-03 460.00 * 2 L S * 1.0756D-03 470.00 * 2 L S *-2.3196D-04 480.00 * 2 L TE *-1.8237D-03 490.00 * 2 L S *-2.3315D-03 500.00 * 2 L S *-2.6585D-03 510.00 * 2 L S *-2.9771D-03 520.00 * 2 L S *-3.0016D-03 530.00 * 2 + + + + L + + + + + *-3.2281D-03 540.00 *2 L S *-3.3067D-03 550.00 * LS *-2.3157D-03 560.00 * LS *-1.5320D-03 570.00 * LS *-1.1596D-03 580.00 * S *-3.9499D-04 590.00 * S *-3.5314D-05 600.00 *S * 7.5995D-05 610.00 * * 1.2030D-04 620.00 * * 9.4116D-05 630.00 * + + + + + + + + + * 1.4810D-04 640.00 * * 1.1551D-04 650.00 * * 9.9823D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 4 = 1.7246D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 69.237 0.000 0.176 30.587 390.000 0.000 0.000 66.366 0.000 0.196 33.438 400.000 0.000 0.000 63.440 0.000 0.217 36.343 410.000 0.000 0.000 60.888 0.000 0.230 38.881 420.000 0.000 0.000 58.926 0.000 0.229 40.844 430.000 0.000 0.000 58.008 0.000 0.211 41.781 440.000 0.000 0.000 58.695 0.000 0.183 41.123 450.000 0.000 0.000 60.996 0.000 0.154 38.851 460.000 0.000 0.000 64.513 0.000 0.127 35.360 470.000 0.000 0.000 68.973 0.000 0.104 30.923 480.000 0.000 0.000 74.047 0.000 0.083 25.870 490.000 0.000 0.000 79.225 0.000 0.066 20.709 500.000 0.000 0.000 83.950 0.000 0.052 15.998 510.000 0.000 0.000 87.953 0.000 0.040 12.006 520.000 0.000 0.000 91.415 0.000 0.030 8.555 530.000 0.000 0.000 94.288 0.000 0.021 5.691 540.000 0.000 0.000 96.164 0.000 0.016 3.820 550.000 0.000 0.000 96.862 0.000 0.012 3.126 560.000 0.000 0.000 97.131 0.000 0.011 2.858 570.000 0.000 0.000 97.514 0.000 0.012 2.474 580.000 0.000 0.000 97.138 0.000 0.016 2.846 590.000 0.000 0.000 95.442 0.000 0.026 4.533 600.000 0.000 0.000 91.362 0.000 0.044 8.593 610.000 0.000 0.000 84.780 0.000 0.074 15.146 620.000 0.000 0.000 76.920 0.000 0.111 22.969 630.000 0.000 0.000 70.187 0.000 0.147 29.667 640.000 0.000 0.000 64.256 0.000 0.184 35.560 650.000 0.000 0.000 59.677 0.000 0.219 40.104 1 COMPARISON SPECTRA NUMBER 5 RESIDUAL 380.00 * 2 L S *-1.1096D-03 390.00 * 2 L S *-1.0917D-03 400.00 * 2 L S *-1.0196D-03 410.00 * 2 L S *-6.6863D-04 420.00 * 2 L S * 2.3786D-05 430.00 * + + +2L + + + S + + + * 9.7637D-04 440.00 * 2 L S * 1.0307D-03 450.00 * 2 L S * 9.6000D-05 460.00 * 2 L S *-1.2387D-03 470.00 * 2 L S *-3.0843D-03 480.00 * 2 L S *-4.8043D-03 490.00 * 2 L S *-4.6705D-03 500.00 * 2 L TE *-4.7151D-03 510.00 * 2 L S *-4.8826D-03 520.00 * 2 L S *-5.1662D-03 530.00 * 2 + + + + L TE + + + + + *-5.6845D-03 540.00 *2 L S *-5.6933D-03 550.00 *2 LS *-4.6486D-03 560.00 * *E *-3.3946D-03 570.00 * LS *-2.2483D-03 580.00 * LS *-9.2133D-04 590.00 * LS *-3.4187D-04 600.00 *S *-1.7418D-04 610.00 * *-1.6027D-04 620.00 * *-2.1896D-04 630.00 * + + + + + + + + + *-2.1698D-04 640.00 * *-1.7668D-04 650.00 * *-2.5917D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 5 = 3.0304D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 62.463 0.000 0.236 37.301 390.000 0.000 0.000 59.331 0.000 0.260 40.409 400.000 0.000 0.000 56.197 0.000 0.285 43.518 410.000 0.000 0.000 53.510 0.000 0.301 46.189 420.000 0.000 0.000 51.474 0.000 0.297 48.229 430.000 0.000 0.000 50.530 0.000 0.273 49.198 440.000 0.000 0.000 51.238 0.000 0.237 48.526 450.000 0.000 0.000 53.627 0.000 0.201 46.172 460.000 0.000 0.000 57.345 0.000 0.168 42.487 470.000 0.000 0.000 62.179 0.000 0.139 37.683 480.000 0.000 0.000 67.846 0.000 0.113 32.041 490.000 0.000 0.000 73.824 0.000 0.091 26.085 500.000 0.000 0.000 79.458 0.000 0.073 20.468 510.000 0.000 0.000 84.373 0.000 0.057 15.569 520.000 0.000 0.000 88.732 0.000 0.043 11.225 530.000 0.000 0.000 92.428 0.000 0.031 7.541 540.000 0.000 0.000 94.882 0.000 0.023 5.095 550.000 0.000 0.000 95.803 0.000 0.018 4.179 560.000 0.000 0.000 96.159 0.000 0.016 3.825 570.000 0.000 0.000 96.668 0.000 0.018 3.315 580.000 0.000 0.000 96.167 0.000 0.024 3.809 590.000 0.000 0.000 93.932 0.000 0.038 6.030 600.000 0.000 0.000 88.663 0.000 0.064 11.273 610.000 0.000 0.000 80.465 0.000 0.104 19.431 620.000 0.000 0.000 71.135 0.000 0.152 28.713 630.000 0.000 0.000 63.514 0.000 0.197 36.290 640.000 0.000 0.000 57.067 0.000 0.243 42.690 650.000 0.000 0.000 52.250 0.000 0.285 47.465 1 COMPARISON SPECTRA NUMBER 6 RESIDUAL 380.00 * 2 L S *-5.4015D-04 390.00 * 2 L S *-5.7214D-04 400.00 * L 2 S *-3.4738D-04 410.00 * L 2 S * 2.0661D-04 420.00 * L 2 S * 1.2873D-03 430.00 * + + L + 2 + + + S + + + * 2.2753D-03 440.00 * L 2 ET * 2.0210D-03 450.00 * L 2 S * 9.6867D-05 460.00 * L2 S *-2.0854D-03 470.00 * 2 L S *-4.1152D-03 480.00 * 2 L TE *-5.9880D-03 490.00 * 2 L S *-6.0344D-03 500.00 * 2 L S *-6.2401D-03 510.00 * 2 L S *-6.7676D-03 520.00 * 2 L S *-7.4399D-03 530.00 * 2 + + + L + TE + + + + + *-8.0411D-03 540.00 * 2 L S *-8.0000D-03 550.00 *2 L S *-6.8025D-03 560.00 * *E *-4.9586D-03 570.00 * LS *-3.1913D-03 580.00 * S *-1.1498D-03 590.00 * S *-2.9897D-04 600.00 *S *-9.0095D-05 610.00 * *-3.5527D-05 620.00 * *-5.4416D-05 630.00 * + + + + + + + + + *-7.5294D-05 640.00 * *-4.7719D-05 650.00 * *-9.0437D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 6 = 4.1902D-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 54.524 0.000 0.323 45.153 390.000 0.000 0.000 51.246 0.000 0.353 48.401 400.000 0.000 0.000 48.034 0.000 0.383 51.583 410.000 0.000 0.000 45.334 0.000 0.400 54.266 420.000 0.000 0.000 43.320 0.000 0.393 56.287 430.000 0.000 0.000 42.397 0.000 0.359 57.244 440.000 0.000 0.000 43.092 0.000 0.313 56.595 450.000 0.000 0.000 45.457 0.000 0.267 54.275 460.000 0.000 0.000 49.211 0.000 0.227 50.563 470.000 0.000 0.000 54.232 0.000 0.190 45.578 480.000 0.000 0.000 60.330 0.000 0.158 39.512 490.000 0.000 0.000 67.027 0.000 0.130 32.843 500.000 0.000 0.000 73.601 0.000 0.106 26.292 510.000 0.000 0.000 79.557 0.000 0.085 20.358 520.000 0.000 0.000 85.020 0.000 0.065 14.915 530.000 0.000 0.000 89.793 0.000 0.048 10.160 540.000 0.000 0.000 93.037 0.000 0.035 6.928 550.000 0.000 0.000 94.269 0.000 0.028 5.703 560.000 0.000 0.000 94.749 0.000 0.025 5.226 570.000 0.000 0.000 95.435 0.000 0.028 4.538 580.000 0.000 0.000 94.759 0.000 0.037 5.204 590.000 0.000 0.000 91.772 0.000 0.058 8.170 600.000 0.000 0.000 84.929 0.000 0.096 14.974 610.000 0.000 0.000 74.799 0.000 0.152 25.049 620.000 0.000 0.000 63.975 0.000 0.215 35.810 630.000 0.000 0.000 55.642 0.000 0.271 44.087 640.000 0.000 0.000 48.922 0.000 0.327 50.751 650.000 0.000 0.000 44.086 0.000 0.377 55.537 1 COMPARISON SPECTRA NUMBER 7 RESIDUAL 380.00 * L 2 S *-5.8426D-04 390.00 * L 2 S *-1.0792D-03 400.00 * L 2 S *-1.1161D-03 410.00 * L 2 S *-7.7891D-04 420.00 * L 2 S *-4.4227D-04 430.00 * + + L + + 2 + + S+ + + * 2.3858D-04 440.00 * L 2 S *-6.6019D-04 450.00 * L 2 TE *-3.0886D-03 460.00 * L 2 S *-4.8090D-03 470.00 * L 2 TE *-5.8894D-03 480.00 * 2 L S *-6.5590D-03 490.00 * 2 L S *-5.9170D-03 500.00 * 2 L S *-5.7214D-03 510.00 * 2 L S *-5.8665D-03 520.00 * 2 L TE *-6.3017D-03 530.00 * 2 + + + L S + + + + + + *-6.6746D-03 540.00 * 2 L TE *-6.7922D-03 550.00 *2 L S *-5.7684D-03 560.00 *2 LTE *-4.2629D-03 570.00 * *E *-2.6975D-03 580.00 * S *-7.5846D-04 590.00 * S *-4.6918D-05 600.00 *S *-2.4137D-06 610.00 * *-9.6681D-06 620.00 * *-8.9782D-05 630.00 * + + + + + + + + + *-3.3877D-05 640.00 * *-1.9166D-05 650.00 * *-2.2133D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 7 = 3.9530D-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 46.779 0.000 0.436 52.785 390.000 0.000 0.000 43.521 0.000 0.471 56.008 400.000 0.000 0.000 40.391 0.000 0.506 59.103 410.000 0.000 0.000 37.808 0.000 0.524 61.668 420.000 0.000 0.000 35.910 0.000 0.511 63.578 430.000 0.000 0.000 35.050 0.000 0.467 64.484 440.000 0.000 0.000 35.702 0.000 0.407 63.891 450.000 0.000 0.000 37.934 0.000 0.350 61.715 460.000 0.000 0.000 41.541 0.000 0.300 58.158 470.000 0.000 0.000 46.497 0.000 0.256 53.247 480.000 0.000 0.000 52.729 0.000 0.217 47.054 490.000 0.000 0.000 59.854 0.000 0.182 39.963 500.000 0.000 0.000 67.158 0.000 0.153 32.689 510.000 0.000 0.000 74.054 0.000 0.124 25.821 520.000 0.000 0.000 80.630 0.000 0.096 19.273 530.000 0.000 0.000 86.580 0.000 0.072 13.348 540.000 0.000 0.000 90.739 0.000 0.054 9.206 550.000 0.000 0.000 92.345 0.000 0.043 7.612 560.000 0.000 0.000 92.974 0.000 0.039 6.988 570.000 0.000 0.000 93.875 0.000 0.043 6.082 580.000 0.000 0.000 92.984 0.000 0.057 6.959 590.000 0.000 0.000 89.103 0.000 0.088 10.809 600.000 0.000 0.000 80.514 0.000 0.143 19.343 610.000 0.000 0.000 68.517 0.000 0.219 31.265 620.000 0.000 0.000 56.562 0.000 0.298 43.140 630.000 0.000 0.000 47.909 0.000 0.367 51.725 640.000 0.000 0.000 41.254 0.000 0.433 58.314 650.000 0.000 0.000 36.631 0.000 0.493 62.877 1 COMPARISON SPECTRA NUMBER 8 RESIDUAL 380.00 * L 2 S *-1.1279D-03 390.00 * L 2 TE *-1.7939D-03 400.00 * L 2 S *-2.1298D-03 410.00 * L 2 S *-2.4523D-03 420.00 * L 2 S *-2.5835D-03 430.00 * + + + + + 2 + + S + + *-2.7690D-03 440.00 * L 2 TE *-4.4618D-03 450.00 * L 2 S *-6.6767D-03 460.00 * L 2 TE *-7.8105D-03 470.00 * L 2 TE *-7.7913D-03 480.00 * L 2 TE *-7.2067D-03 490.00 * 2 L S *-6.3535D-03 500.00 * 2 L TE *-5.9606D-03 510.00 * 2 L TE *-5.6010D-03 520.00 * 2 L S *-5.3180D-03 530.00 * 2 + + L + TE + + + + + + *-5.3407D-03 540.00 * 2 L S *-5.3991D-03 550.00 *2 L S *-4.3063D-03 560.00 *2 LTE *-3.2404D-03 570.00 * LS *-2.2526D-03 580.00 * LS *-6.2644D-04 590.00 *LS *-7.5982D-07 600.00 *S * 6.0090D-05 610.00 * *-2.8669D-05 620.00 * *-3.6019D-05 630.00 * + + + + + + + + + *-8.9549D-05 640.00 * *-8.0837D-05 650.00 * *-4.0850D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 8 = 4.3645D-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 38.624 0.000 0.600 60.776 390.000 0.000 0.000 35.554 0.000 0.642 63.804 400.000 0.000 0.000 32.665 0.000 0.682 66.653 410.000 0.000 0.000 30.325 0.000 0.701 68.974 420.000 0.000 0.000 28.632 0.000 0.681 70.688 430.000 0.000 0.000 27.873 0.000 0.619 71.508 440.000 0.000 0.000 28.453 0.000 0.542 71.005 450.000 0.000 0.000 30.450 0.000 0.469 69.081 460.000 0.000 0.000 33.734 0.000 0.407 65.859 470.000 0.000 0.000 38.372 0.000 0.353 61.275 480.000 0.000 0.000 44.419 0.000 0.305 55.276 490.000 0.000 0.000 51.649 0.000 0.263 48.088 500.000 0.000 0.000 59.433 0.000 0.225 40.341 510.000 0.000 0.000 67.158 0.000 0.188 32.654 520.000 0.000 0.000 74.888 0.000 0.150 24.962 530.000 0.000 0.000 82.212 0.000 0.114 17.674 540.000 0.000 0.000 87.529 0.000 0.087 12.384 550.000 0.000 0.000 89.628 0.000 0.070 10.302 560.000 0.000 0.000 90.457 0.000 0.063 9.480 570.000 0.000 0.000 91.650 0.000 0.069 8.280 580.000 0.000 0.000 90.467 0.000 0.093 9.441 590.000 0.000 0.000 85.411 0.000 0.141 14.448 600.000 0.000 0.000 74.739 0.000 0.222 25.039 610.000 0.000 0.000 60.915 0.000 0.325 38.760 620.000 0.000 0.000 48.254 0.000 0.425 51.322 630.000 0.000 0.000 39.709 0.000 0.507 59.784 640.000 0.000 0.000 33.460 0.000 0.585 65.955 650.000 0.000 0.000 29.273 0.000 0.657 70.070 1 COMPARISON SPECTRA NUMBER 9 RESIDUAL 380.00 * L 2 S *-2.8406D-04 390.00 * L 2 S *-1.2505D-03 400.00 * L 2 S *-1.9742D-03 410.00 * L 2 S *-2.9605D-03 420.00 * L 2 S *-3.9335D-03 430.00 * + L + + + + + + S + + *-4.9349D-03 440.00 * L 2 S *-6.7452D-03 450.00 * L 2 TE *-8.1179D-03 460.00 * L 2 S *-8.2028D-03 470.00 * L 2 S *-7.0522D-03 480.00 * L 2 TE *-5.1623D-03 490.00 * L 2 S *-3.4943D-03 500.00 * * S *-3.0607D-03 510.00 * 2 L S *-1.8183D-03 520.00 * 2 L S *-5.3499D-04 530.00 * 2 + +L S + + + + + + + *-1.5604D-04 540.00 * 2 L S *-4.2902D-04 550.00 * 2 L S * 4.9350D-04 560.00 *2 LS * 2.9090D-04 570.00 * LS *-4.7162D-04 580.00 * LS * 1.0510D-04 590.00 *S * 4.2008D-05 600.00 *S *-1.2443D-04 610.00 * *-2.3631D-04 620.00 * *-2.0386D-04 630.00 * + + + + + + + + + *-2.3960D-04 640.00 * *-2.2330D-04 650.00 * *-1.3399D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 9 = 3.5915D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 29.545 0.000 0.886 69.569 390.000 0.000 0.000 26.879 0.000 0.937 72.184 400.000 0.000 0.000 24.427 0.000 0.985 74.588 410.000 0.000 0.000 22.481 0.000 1.003 76.516 420.000 0.000 0.000 21.095 0.000 0.968 77.937 430.000 0.000 0.000 20.483 0.000 0.878 78.638 440.000 0.000 0.000 20.959 0.000 0.770 78.271 450.000 0.000 0.000 22.600 0.000 0.672 76.728 460.000 0.000 0.000 25.350 0.000 0.590 74.060 470.000 0.000 0.000 29.348 0.000 0.521 70.131 480.000 0.000 0.000 34.777 0.000 0.461 64.762 490.000 0.000 0.000 41.613 0.000 0.408 57.979 500.000 0.000 0.000 49.430 0.000 0.362 50.208 510.000 0.000 0.000 57.703 0.000 0.312 41.985 520.000 0.000 0.000 66.549 0.000 0.257 33.195 530.000 0.000 0.000 75.506 0.000 0.202 24.292 540.000 0.000 0.000 82.396 0.000 0.158 17.445 550.000 0.000 0.000 85.215 0.000 0.128 14.657 560.000 0.000 0.000 86.342 0.000 0.116 13.541 570.000 0.000 0.000 87.977 0.000 0.128 11.895 580.000 0.000 0.000 86.345 0.000 0.170 13.484 590.000 0.000 0.000 79.598 0.000 0.254 20.149 600.000 0.000 0.000 66.354 0.000 0.381 33.266 610.000 0.000 0.000 50.956 0.000 0.524 48.520 620.000 0.000 0.000 38.335 0.000 0.651 61.014 630.000 0.000 0.000 30.510 0.000 0.752 68.738 640.000 0.000 0.000 25.104 0.000 0.848 74.049 650.000 0.000 0.000 21.620 0.000 0.936 77.443 1 COMPARISON SPECTRA NUMBER 10 RESIDUAL 380.00 * L 1 2 S * 2.1806D-03 390.00 *L 1 2 S * 3.5336D-03 400.00 *L 1 2 S * 4.1337D-03 410.00 *L 1 2 ET * 4.5265D-03 420.00 * L 1 2 ET * 4.4437D-03 430.00 * L 1 + + + + + + + + ET+ * 4.0179D-03 440.00 * L 1 2 S * 6.5057D-03 450.00 * L 1 2 ET * 1.0848D-02 460.00 * L 1 2 ET * 1.3682D-02 470.00 * L1 2 E T * 1.4938D-02 480.00 * * 2 ET * 1.5195D-02 490.00 * 1L 2 ET * 1.3344D-02 500.00 *1 L 2 ET * 1.3097D-02 510.00 *1 L 2 ET * 1.2445D-02 520.00 * L 2 ET * 1.1758D-02 530.00 * L 2+ET + + + + + + + + * 1.2160D-02 540.00 * L 2 ET * 1.2478D-02 550.00 *L 2ET * 9.3692D-03 560.00 **ET * 6.8741D-03 570.00 *S * 5.1912D-03 580.00 *T * 1.4876D-03 590.00 * * 2.1207D-04 600.00 * * 1.0048D-04 610.00 * * 1.8949D-04 620.00 * * 2.3542D-04 630.00 * + + + + + + + + + * 2.6408D-04 640.00 * * 2.1944D-04 650.00 * * 1.7540D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 10 = 8.7766D-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 3.764 0.000 8.427 87.809 390.000 0.000 0.000 3.310 0.000 8.618 88.072 400.000 0.000 0.000 2.919 0.000 8.787 88.294 410.000 0.000 0.000 2.628 0.000 8.756 88.616 420.000 0.000 0.000 2.438 0.000 8.349 89.214 430.000 0.000 0.000 2.368 0.000 7.580 90.052 440.000 0.000 0.000 2.455 0.000 6.733 90.812 450.000 0.000 0.000 2.714 0.000 6.024 91.262 460.000 0.000 0.000 3.157 0.000 5.487 91.357 470.000 0.000 0.000 3.846 0.000 5.098 91.056 480.000 0.000 0.000 4.893 0.000 4.840 90.267 490.000 0.000 0.000 6.437 0.000 4.715 88.848 500.000 0.000 0.000 8.614 0.000 4.706 86.680 510.000 0.000 0.000 11.612 0.000 4.690 83.698 520.000 0.000 0.000 16.053 0.000 4.619 79.327 530.000 0.000 0.000 22.794 0.000 4.561 72.646 540.000 0.000 0.000 30.855 0.000 4.429 64.716 550.000 0.000 0.000 35.507 0.000 3.990 60.503 560.000 0.000 0.000 37.677 0.000 3.786 58.537 570.000 0.000 0.000 40.843 0.000 4.453 54.704 580.000 0.000 0.000 37.114 0.000 5.469 57.418 590.000 0.000 0.000 26.699 0.000 6.350 66.951 600.000 0.000 0.000 15.638 0.000 6.695 77.667 610.000 0.000 0.000 8.928 0.000 6.859 84.214 620.000 0.000 0.000 5.545 0.000 7.030 87.426 630.000 0.000 0.000 3.975 0.000 7.312 88.713 640.000 0.000 0.000 3.054 0.000 7.700 89.246 650.000 0.000 0.000 2.518 0.000 8.141 89.342 1 COMPARISON SPECTRA NUMBER 11 RESIDUAL 380.00 * 2 1 S *-3.9821D-03 390.00 * 2 1 S *-4.7514D-03 400.00 * 2 1 S *-5.7267D-03 410.00 * 2 1 TE *-6.5440D-03 420.00 * 2 1 TE *-6.7779D-03 430.00 * 2 + + + + + + + 1 + TE + *-5.6703D-03 440.00 * 2 1 TE *-3.0359D-03 450.00 * 2 1 S *-6.3686D-04 460.00 * 2 1 S * 1.0617D-03 470.00 * 2 1 S * 2.1237D-03 480.00 * 2 1 ET * 2.2865D-03 490.00 * 2 1 S * 1.6906D-03 500.00 * 2 1 S * 6.6878D-04 510.00 * 2 1 S * 1.0384D-05 520.00 *2 1S *-1.6734D-04 530.00 * 1S + + + + + + + + + *-4.4057D-04 540.00 * 1S *-4.3390D-04 550.00 * S *-1.7723D-05 560.00 *S * 1.5974D-04 570.00 * * 3.1281D-05 580.00 * * 1.4793D-04 590.00 * * 1.7174D-04 600.00 * * 2.3164D-04 610.00 * * 3.4309D-04 620.00 * * 4.1021D-04 630.00 * + + + + + + + + + * 4.0037D-04 640.00 * * 4.2382D-04 650.00 * * 4.4596D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 11 = 2.8910D-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 0.029 0.000 92.471 7.500 390.000 0.000 0.000 0.025 0.000 92.608 7.367 400.000 0.000 0.000 0.021 0.000 92.726 7.253 410.000 0.000 0.000 0.019 0.000 92.679 7.301 420.000 0.000 0.000 0.019 0.000 92.304 7.678 430.000 0.000 0.000 0.020 0.000 91.517 8.463 440.000 0.000 0.000 0.023 0.000 90.478 9.499 450.000 0.000 0.000 0.028 0.000 89.427 10.545 460.000 0.000 0.000 0.035 0.000 88.495 11.469 470.000 0.000 0.000 0.046 0.000 87.753 12.201 480.000 0.000 0.000 0.061 0.000 87.269 12.670 490.000 0.000 0.000 0.082 0.000 87.137 12.781 500.000 0.000 0.000 0.111 0.000 87.364 12.525 510.000 0.000 0.000 0.150 0.000 87.671 12.179 520.000 0.000 0.000 0.212 0.000 88.022 11.766 530.000 0.000 0.000 0.307 0.000 88.696 10.998 540.000 0.000 0.000 0.431 0.000 89.401 10.168 550.000 0.000 0.000 0.548 0.000 88.954 10.498 560.000 0.000 0.000 0.611 0.000 88.713 10.676 570.000 0.000 0.000 0.576 0.000 90.746 8.678 580.000 0.000 0.000 0.432 0.000 92.045 7.522 590.000 0.000 0.000 0.268 0.000 92.168 7.564 600.000 0.000 0.000 0.148 0.000 91.582 8.270 610.000 0.000 0.000 0.082 0.000 91.201 8.717 620.000 0.000 0.000 0.050 0.000 91.128 8.822 630.000 0.000 0.000 0.034 0.000 91.340 8.626 640.000 0.000 0.000 0.025 0.000 91.701 8.274 650.000 0.000 0.000 0.020 0.000 92.112 7.869 1 COMPARISON SPECTRA NUMBER 12 RESIDUAL 380.00 * 1S *-1.5349D-03 390.00 * 1S *-1.7777D-03 400.00 *2 1S *-2.0618D-03 410.00 *2 1 S *-2.4963D-03 420.00 *2 1S *-2.8259D-03 430.00 *2 + + + + + + + + S + *-3.2040D-03 440.00 *2 1S *-3.7988D-03 450.00 *2 1 S *-4.3230D-03 460.00 *2 1 S *-4.4702D-03 470.00 *2 1TE *-4.3309D-03 480.00 *2 1 S *-3.7622D-03 490.00 * 1S *-2.8019D-03 500.00 * 1S *-1.9052D-03 510.00 * 1S *-1.2273D-03 520.00 * 1S *-8.0422D-04 530.00 * 1S + + + + + + + + + *-4.8790D-04 540.00 * S *-3.9215D-04 550.00 * S *-3.0968D-04 560.00 *S *-2.7853D-04 570.00 * *-1.4467D-04 580.00 * *-7.3547D-05 590.00 * *-3.7324D-05 600.00 * *-7.7129D-06 610.00 * *-1.1204D-05 620.00 * *-4.4279D-05 630.00 * + + + + + + + + + *-4.1781D-05 640.00 * *-2.2080D-06 650.00 * * 3.7653D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 12 = 2.2744D-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 0.006 0.000 98.402 1.592 390.000 0.000 0.000 0.005 0.000 98.433 1.562 400.000 0.000 0.000 0.004 0.000 98.459 1.536 410.000 0.000 0.000 0.004 0.000 98.449 1.547 420.000 0.000 0.000 0.004 0.000 98.364 1.632 430.000 0.000 0.000 0.004 0.000 98.185 1.811 440.000 0.000 0.000 0.005 0.000 97.944 2.051 450.000 0.000 0.000 0.006 0.000 97.696 2.298 460.000 0.000 0.000 0.007 0.000 97.473 2.520 470.000 0.000 0.000 0.010 0.000 97.292 2.699 480.000 0.000 0.000 0.013 0.000 97.173 2.814 490.000 0.000 0.000 0.017 0.000 97.141 2.842 500.000 0.000 0.000 0.023 0.000 97.197 2.780 510.000 0.000 0.000 0.031 0.000 97.273 2.696 520.000 0.000 0.000 0.044 0.000 97.360 2.596 530.000 0.000 0.000 0.063 0.000 97.525 2.412 540.000 0.000 0.000 0.088 0.000 97.695 2.217 550.000 0.000 0.000 0.112 0.000 97.590 2.298 560.000 0.000 0.000 0.126 0.000 97.533 2.341 570.000 0.000 0.000 0.116 0.000 98.014 1.870 580.000 0.000 0.000 0.086 0.000 98.311 1.603 590.000 0.000 0.000 0.054 0.000 98.337 1.610 600.000 0.000 0.000 0.030 0.000 98.201 1.769 610.000 0.000 0.000 0.017 0.000 98.113 1.871 620.000 0.000 0.000 0.010 0.000 98.096 1.894 630.000 0.000 0.000 0.007 0.000 98.144 1.849 640.000 0.000 0.000 0.005 0.000 98.227 1.768 650.000 0.000 0.000 0.004 0.000 98.321 1.675 1 COMPARISON SPECTRA NUMBER 13 RESIDUAL 380.00 * S * 5.0496D-03 390.00 * S * 5.9053D-03 400.00 * S * 7.0488D-03 410.00 * *T * 8.2109D-03 420.00 * E* * 8.7639D-03 430.00 * + + + + + + + +*T + * 8.1465D-03 440.00 * *T * 6.1108D-03 450.00 * *T * 4.0824D-03 460.00 * S * 2.4392D-03 470.00 * S * 1.2163D-03 480.00 * S * 4.7532D-04 490.00 * S * 2.1144D-04 500.00 * S * 2.8883D-04 510.00 * 1S * 2.7379D-04 520.00 * S * 6.8029D-05 530.00 * S + + + + + + + + + *-2.3237D-05 540.00 * S *-1.4727D-04 550.00 * S *-3.8303D-04 560.00 *S *-3.9002D-04 570.00 * *-2.7501D-04 580.00 * *-1.7696D-04 590.00 * *-1.3875D-04 600.00 * *-2.1459D-04 610.00 * *-3.2076D-04 620.00 * *-3.5389D-04 630.00 * + + + + + + + + + *-3.4922D-04 640.00 * *-4.0681D-04 650.00 * *-4.6382D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 13 = 3.8418D-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 0.002 0.000 99.447 0.551 390.000 0.000 0.000 0.002 0.000 99.458 0.540 400.000 0.000 0.000 0.001 0.000 99.467 0.531 410.000 0.000 0.000 0.001 0.000 99.464 0.535 420.000 0.000 0.000 0.001 0.000 99.434 0.565 430.000 0.000 0.000 0.001 0.000 99.371 0.627 440.000 0.000 0.000 0.002 0.000 99.287 0.712 450.000 0.000 0.000 0.002 0.000 99.200 0.799 460.000 0.000 0.000 0.003 0.000 99.121 0.877 470.000 0.000 0.000 0.003 0.000 99.057 0.940 480.000 0.000 0.000 0.004 0.000 99.014 0.981 490.000 0.000 0.000 0.006 0.000 99.003 0.991 500.000 0.000 0.000 0.008 0.000 99.023 0.969 510.000 0.000 0.000 0.011 0.000 99.050 0.939 520.000 0.000 0.000 0.015 0.000 99.081 0.904 530.000 0.000 0.000 0.022 0.000 99.139 0.839 540.000 0.000 0.000 0.030 0.000 99.200 0.770 550.000 0.000 0.000 0.039 0.000 99.162 0.799 560.000 0.000 0.000 0.043 0.000 99.142 0.814 570.000 0.000 0.000 0.040 0.000 99.312 0.648 580.000 0.000 0.000 0.030 0.000 99.416 0.555 590.000 0.000 0.000 0.018 0.000 99.425 0.557 600.000 0.000 0.000 0.010 0.000 99.377 0.613 610.000 0.000 0.000 0.006 0.000 99.346 0.648 620.000 0.000 0.000 0.003 0.000 99.340 0.656 630.000 0.000 0.000 0.002 0.000 99.357 0.640 640.000 0.000 0.000 0.002 0.000 99.386 0.612 650.000 0.000 0.000 0.001 0.000 99.419 0.580