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 META - CAPAZOXU Zn-solí Jindøich Èapek METAL1 METAL2 LIGAND1 LIGAND2 PROTON HYDROXO ******** ******** ********* ********* ******** ********* ZN ABSENT META ABSENT ABSENT ABSENT SPECIES FORMULA LOG BETA F OR V MOL.ABS. 1 ZN(1)META(1).................. 5.0000 VARY VARY 2 ZN(1)META(2).................. 9.5800 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... META THE MOL. ABS. OF ALL OTHER COMPONENTS WILL BE FIXED THE FOLLOWING SPECIES AND/OR COMPLEXES HAVE FIXED (ZERO OR READ IN) MOL.ABS. ZN MTL2 IS ABSENT LIG2 IS ABSENT *** BRONSTED CONSTANTS WILL BE CALCULATED *** NUMBER OF CYCLES DESIRED = 99 TEMPERATURE IS 25.0DEGREE C SPECIAL REGION COVERED IS 380.0 TO 650.0 AT 10.0 INTERVALS ABSORBANCE MATRIX FOR 14 SOLUTIONS AND 28 WAVELENGTHES SOLN. A B S O R B A N C E M E A S U R E D 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 1 0.3400 0.3236 0.3226 0.3343 0.3589 0.3915 0.4329 0.4956 0.5639 0.6241 0.6842 0.6973 0.6388 0.5839 0.5154 0.3584 0.1748 0.0686 0.0275 0.0141 0.0098 0.0085 0.0080 0.0077 0.0078 0.0077 0.0077 0.0077 2 0.3532 0.3459 0.3513 0.3664 0.3913 0.4192 0.4550 0.5093 0.5676 0.6159 0.6609 0.6616 0.5984 0.5407 0.4742 0.3305 0.1636 0.0669 0.0292 0.0169 0.0130 0.0115 0.0110 0.0107 0.0106 0.0104 0.0103 0.0102 3 0.3562 0.3578 0.3699 0.3885 0.4131 0.4380 0.4675 0.5137 0.5620 0.5988 0.6289 0.6175 0.5495 0.4892 0.4240 0.2938 0.1442 0.0577 0.0242 0.0133 0.0100 0.0087 0.0083 0.0081 0.0080 0.0079 0.0079 0.0079 4 0.3670 0.3779 0.3970 0.4188 0.4443 0.4658 0.4886 0.5264 0.5646 0.5890 0.6036 0.5790 0.5057 0.4418 0.3778 0.2609 0.1291 0.0532 0.0237 0.0141 0.0112 0.0102 0.0096 0.0094 0.0094 0.0090 0.0087 0.0085 5 0.3725 0.3914 0.4160 0.4410 0.4672 0.4856 0.5030 0.5336 0.5634 0.5778 0.5797 0.5444 0.4671 0.4001 0.3375 0.2318 0.1153 0.0484 0.0224 0.0139 0.0112 0.0103 0.0099 0.0098 0.0098 0.0096 0.0095 0.0094 6 0.3778 0.4052 0.4359 0.4653 0.4921 0.5072 0.5190 0.5422 0.5630 0.5665 0.5542 0.5083 0.4261 0.3568 0.2943 0.2009 0.1008 0.0433 0.0209 0.0135 0.0112 0.0104 0.0100 0.0097 0.0097 0.0095 0.0094 0.0093 7 0.3847 0.4202 0.4574 0.4903 0.5175 0.5295 0.5356 0.5513 0.5633 0.5558 0.5305 0.4729 0.3866 0.3139 0.2521 0.1705 0.0863 0.0382 0.0194 0.0132 0.0112 0.0106 0.0102 0.0100 0.0101 0.0100 0.0099 0.0099 8 0.3886 0.4314 0.4744 0.5102 0.5380 0.5469 0.5483 0.5575 0.5619 0.5456 0.5084 0.4409 0.3515 0.2761 0.2152 0.1437 0.0734 0.0335 0.0177 0.0124 0.0107 0.0099 0.0096 0.0093 0.0093 0.0092 0.0091 0.0090 9 0.3914 0.4401 0.4877 0.5259 0.5536 0.5602 0.5575 0.5617 0.5596 0.5357 0.4884 0.4132 0.3210 0.2435 0.1833 0.1200 0.0614 0.0285 0.0155 0.0112 0.0098 0.0093 0.0090 0.0089 0.0088 0.0088 0.0086 0.0085 10 0.3960 0.4521 0.5055 0.5465 0.5739 0.5770 0.5688 0.5664 0.5561 0.5226 0.4631 0.3791 0.2839 0.2050 0.1457 0.0925 0.0482 0.0237 0.0138 0.0104 0.0092 0.0087 0.0085 0.0084 0.0084 0.0083 0.0082 0.0081 11 0.4015 0.4626 0.5194 0.5620 0.5895 0.5901 0.5781 0.5709 0.5548 0.5147 0.4475 0.3579 0.2614 0.1818 0.1235 0.0770 0.0420 0.0230 0.0153 0.0125 0.0116 0.0112 0.0109 0.0107 0.0108 0.0107 0.0106 0.0104 12 0.4018 0.4671 0.5271 0.5710 0.5979 0.5957 0.5803 0.5687 0.5479 0.5019 0.4280 0.3346 0.2375 0.1581 0.1009 0.0605 0.0332 0.0188 0.0127 0.0105 0.0096 0.0092 0.0090 0.0088 0.0088 0.0087 0.0086 0.0085 13 0.4041 0.4729 0.5353 0.5797 0.6056 0.6003 0.5814 0.5659 0.5407 0.4896 0.4110 0.3149 0.2186 0.1402 0.0847 0.0493 0.0282 0.0177 0.0131 0.0113 0.0106 0.0104 0.0102 0.0101 0.0102 0.0100 0.0100 0.0098 14 0.4028 0.4745 0.5388 0.5834 0.6076 0.5990 0.5767 0.5578 0.5285 0.4730 0.3910 0.2936 0.1992 0.1227 0.0695 0.0380 0.0218 0.0141 0.0108 0.0094 0.0088 0.0086 0.0084 0.0083 0.0084 0.0083 0.0082 0.0082 TRACE= 3.471093 FOR SECOND MOMENT OF ABSORBANCE MATRIX (SQUARE MATRIX) OF N= 28 COLUMNS AND 14 ROWS I(RANK) EIGENVALUE SUM OF EIGENV. TRACE MINUS SUM OF E. DEGREE OF FR. RESID.STAND.DEV. 1 3.342561 3.342561 0.128532 27 0.068996 2 0.128469 3.471030 0.000063 26 0.001555 3 0.000052 3.471082 0.000011 25 0.000652 4 0.000009 3.471092 0.000001 24 0.000233 5 0.000001 3.471092 0.000000 23 0.000127 6 0.000000 3.471093 0.000000 22 0.000100 7 0.000000 3.471093 0.000000 21 0.000078 8 0.000000 3.471093 0.000000 20 0.000062 9 0.000000 3.471093 0.000000 19 0.000052 10 0.000000 3.471093 0.000000 18 0.000050 11 0.000000 3.471093 0.000000 17 0.000048 12 0.000000 3.471093 0.000000 16 0.000046 13 0.000000 3.471093 0.000000 15 0.000045 14 0.000000 3.471093 0.000000 14 0.000044 15 0.000000 3.471093 0.000000 13 0.000043 16 0.000000 3.471093 0.000000 12 0.000042 17 0.000000 3.471093 0.000000 11 0.000041 18 0.000000 3.471093 0.000000 10 0.000040 19 0.000000 3.471093 0.000000 9 0.000039 20 0.000000 3.471093 0.000000 8 0.000038 21 0.000000 3.471093 0.000000 7 0.000037 22 0.000000 3.471093 0.000000 6 0.000036 23 0.000000 3.471093 0.000000 5 0.000035 24 0.000000 3.471093 0.000000 4 0.000034 25 0.000000 3.471093 0.000000 3 0.000033 26 0.000000 3.471093 0.000000 2 0.000031 27 0.000000 3.471093 0.000000 1 0.000029 SEARCH OF FATAL ABSORBANCE VALUES AND FOLLOWING CORRECTIONS SOL. WAVELENGTH AND CORRECTION N O C O R R E C T I O N S KNOWN AND FIXED MOLAR ABSORPTIVITIES HEADING 1#REFERS TO THE SPECIES ZN HEADING 2#REFERS TO THE SPECIES MTL2 IS ABSENT HEADING 4#REFERS TO THE SPECIES LIG2 IS ABSENT 1 2 4 380.00 0.0000D-01 0.0000D-01 0.0000D-01 390.00 0.0000D-01 0.0000D-01 0.0000D-01 400.00 0.0000D-01 0.0000D-01 0.0000D-01 410.00 0.0000D-01 0.0000D-01 0.0000D-01 420.00 0.0000D-01 0.0000D-01 0.0000D-01 430.00 0.0000D-01 0.0000D-01 0.0000D-01 440.00 0.0000D-01 0.0000D-01 0.0000D-01 450.00 0.0000D-01 0.0000D-01 0.0000D-01 460.00 0.0000D-01 0.0000D-01 0.0000D-01 470.00 0.0000D-01 0.0000D-01 0.0000D-01 480.00 0.0000D-01 0.0000D-01 0.0000D-01 490.00 0.0000D-01 0.0000D-01 0.0000D-01 500.00 0.0000D-01 0.0000D-01 0.0000D-01 510.00 0.0000D-01 0.0000D-01 0.0000D-01 520.00 0.0000D-01 0.0000D-01 0.0000D-01 530.00 0.0000D-01 0.0000D-01 0.0000D-01 540.00 0.0000D-01 0.0000D-01 0.0000D-01 550.00 0.0000D-01 0.0000D-01 0.0000D-01 560.00 0.0000D-01 0.0000D-01 0.0000D-01 570.00 0.0000D-01 0.0000D-01 0.0000D-01 580.00 0.0000D-01 0.0000D-01 0.0000D-01 590.00 0.0000D-01 0.0000D-01 0.0000D-01 600.00 0.0000D-01 0.0000D-01 0.0000D-01 610.00 0.0000D-01 0.0000D-01 0.0000D-01 620.00 0.0000D-01 0.0000D-01 0.0000D-01 630.00 0.0000D-01 0.0000D-01 0.0000D-01 640.00 0.0000D-01 0.0000D-01 0.0000D-01 650.00 0.0000D-01 0.0000D-01 0.0000D-01 1Titrace META - CAPAZOXU Zn-solí Jindøich Èapek COMPOSITION OF SOLUTIONS USED TO OBTAIN SPECTRA SPECTRUM METAL 1 METAL 2 LIGAND 1 LIGAND 2 PH PATHLENGTH L1/M1 L2/M1 L1/M2 L2/M2 H/L1 H/L2 NUMBER ------------- MOLES PER LITER ------------- (CMS.) ------------------CONCENTRATION RATIO------------------ 1 1.0110D-05 0.0000D-01 2.1800D-04 0.0000D-01 4.777 0.198 21.56 0.00 0.00 0.00 0.08********** 2 2.0210D-05 0.0000D-01 2.1800D-04 0.0000D-01 4.776 0.198 10.79 0.00 0.00 0.00 0.08********** 3 3.0320D-05 0.0000D-01 2.1800D-04 0.0000D-01 4.775 0.198 7.19 0.00 0.00 0.00 0.08********** 4 4.0420D-05 0.0000D-01 2.1800D-04 0.0000D-01 4.774 0.198 5.39 0.00 0.00 0.00 0.08********** 5 5.0530D-05 0.0000D-01 2.1800D-04 0.0000D-01 4.773 0.198 4.31 0.00 0.00 0.00 0.08********** 6 6.0640D-05 0.0000D-01 2.1800D-04 0.0000D-01 4.772 0.198 3.59 0.00 0.00 0.00 0.08********** 7 7.0740D-05 0.0000D-01 2.1800D-04 0.0000D-01 4.771 0.198 3.08 0.00 0.00 0.00 0.08********** 8 8.0850D-05 0.0000D-01 2.1800D-04 0.0000D-01 4.770 0.198 2.70 0.00 0.00 0.00 0.08********** 9 9.0960D-05 0.0000D-01 2.1800D-04 0.0000D-01 4.769 0.198 2.40 0.00 0.00 0.00 0.08********** 10 1.0710D-04 0.0000D-01 2.1800D-04 0.0000D-01 4.768 0.198 2.04 0.00 0.00 0.00 0.08********** 11 1.2330D-04 0.0000D-01 2.1800D-04 0.0000D-01 4.766 0.198 1.77 0.00 0.00 0.00 0.08********** 12 1.4350D-04 0.0000D-01 2.1800D-04 0.0000D-01 4.764 0.198 1.52 0.00 0.00 0.00 0.08********** 13 1.7380D-04 0.0000D-01 2.1800D-04 0.0000D-01 4.761 0.198 1.25 0.00 0.00 0.00 0.08********** 14 2.9510D-04 0.0000D-01 2.1800D-04 0.0000D-01 4.749 0.198 0.74 0.00 0.00 0.00 0.08********** INTERMEDIATE CALCULATIONS COEFFICIENT MATRIX CC = 0.375060D-02 -0.203720D-02 CC = -0.203720D-02 0.324139D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.555346D-03 DE = -0.401838D-04 CK= 0.271491D-03 DE = 0.908643D-04 BC(INVERT) = 0.404821D+03 0.254429D+03 BC(INVERT) = 0.254429D+03 0.468418D+03 CORRELATION MATRIX 0.100000D+01 0.584276D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA WITH THE INPUT#CONSTANTS IS 1.6184D-03 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.5288D-03 1 4.8443 0.0308 SHIFT= -0.1557 2 9.5659 0.0331 SHIFT= -0.0141 1 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.286305D-02 -0.144994D-02 CC = -0.144994D-02 0.349267D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.537454D-04 DE = -0.334677D-04 CK= 0.356020D-04 DE = 0.914616D-04 BC(INVERT) = 0.442257D+03 0.183597D+03 BC(INVERT) = 0.183597D+03 0.362532D+03 CORRELATION MATRIX 0.100000D+01 0.458518D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.5277D-03 1 4.8270 0.0321 SHIFT= -0.0172 2 9.5689 0.0291 SHIFT= 0.0030 2 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.274412D-02 -0.138366D-02 CC = -0.138366D-02 0.352972D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.351713D-05 DE = -0.326296D-04 CK= 0.173843D-05 DE = 0.915085D-04 BC(INVERT) = 0.454191D+03 0.178044D+03 BC(INVERT) = 0.178044D+03 0.353103D+03 CORRELATION MATRIX 0.100000D+01 0.444589D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.5277D-03 1 4.8257 0.0326 SHIFT= -0.0013 2 9.5689 0.0287 SHIFT= 0.0000 3 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.273630D-02 -0.137891D-02 CC = -0.137891D-02 0.353221D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.198153D-06 DE = -0.325665D-04 CK= 0.125563D-06 DE = 0.915073D-04 BC(INVERT) = 0.454960D+03 0.177608D+03 BC(INVERT) = 0.177608D+03 0.352445D+03 CORRELATION MATRIX 0.100000D+01 0.443539D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.5277D-03 1 4.8257 0.0326 SHIFT= -0.0001 2 9.5689 0.0287 SHIFT= 0.0000 4 CYCLE(S) CALCULATED *** CONVERGENCE ACHIEVED IN 4 CYCLES *** ***************************************************************************************************************************** ABSORBANCE MATRIX FOR 14 SOLUTIONS AND 28 WAVELENGTHES SOLN. A B S O R B A N C E S M O O T H E D 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 1 0.3400 0.3236 0.3226 0.3343 0.3589 0.3915 0.4329 0.4956 0.5639 0.6241 0.6842 0.6973 0.6388 0.5839 0.5154 0.3584 0.1748 0.0686 0.0275 0.0141 0.0098 0.0085 0.0080 0.0077 0.0078 0.0077 0.0077 0.0077 2 0.3532 0.3459 0.3513 0.3664 0.3913 0.4192 0.4550 0.5093 0.5676 0.6159 0.6609 0.6616 0.5984 0.5407 0.4742 0.3305 0.1636 0.0669 0.0292 0.0169 0.0130 0.0115 0.0110 0.0107 0.0106 0.0104 0.0103 0.0102 3 0.3562 0.3578 0.3699 0.3885 0.4131 0.4380 0.4675 0.5137 0.5620 0.5988 0.6289 0.6175 0.5495 0.4892 0.4240 0.2938 0.1442 0.0577 0.0242 0.0133 0.0100 0.0087 0.0083 0.0081 0.0080 0.0079 0.0079 0.0079 4 0.3670 0.3779 0.3970 0.4188 0.4443 0.4658 0.4886 0.5264 0.5646 0.5890 0.6036 0.5790 0.5057 0.4418 0.3778 0.2609 0.1291 0.0532 0.0237 0.0141 0.0112 0.0102 0.0096 0.0094 0.0094 0.0090 0.0087 0.0085 5 0.3725 0.3914 0.4160 0.4410 0.4672 0.4856 0.5030 0.5336 0.5634 0.5778 0.5797 0.5444 0.4671 0.4001 0.3375 0.2318 0.1153 0.0484 0.0224 0.0139 0.0112 0.0103 0.0099 0.0098 0.0098 0.0096 0.0095 0.0094 6 0.3778 0.4052 0.4359 0.4653 0.4921 0.5072 0.5190 0.5422 0.5630 0.5665 0.5542 0.5083 0.4261 0.3568 0.2943 0.2009 0.1008 0.0433 0.0209 0.0135 0.0112 0.0104 0.0100 0.0097 0.0097 0.0095 0.0094 0.0093 7 0.3847 0.4202 0.4574 0.4903 0.5175 0.5295 0.5356 0.5513 0.5633 0.5558 0.5305 0.4729 0.3866 0.3139 0.2521 0.1705 0.0863 0.0382 0.0194 0.0132 0.0112 0.0106 0.0102 0.0100 0.0101 0.0100 0.0099 0.0099 8 0.3886 0.4314 0.4744 0.5102 0.5380 0.5469 0.5483 0.5575 0.5619 0.5456 0.5084 0.4409 0.3515 0.2761 0.2152 0.1437 0.0734 0.0335 0.0177 0.0124 0.0107 0.0099 0.0096 0.0093 0.0093 0.0092 0.0091 0.0090 9 0.3914 0.4401 0.4877 0.5259 0.5536 0.5602 0.5575 0.5617 0.5596 0.5357 0.4884 0.4132 0.3210 0.2435 0.1833 0.1200 0.0614 0.0285 0.0155 0.0112 0.0098 0.0093 0.0090 0.0089 0.0088 0.0088 0.0086 0.0085 10 0.3960 0.4521 0.5055 0.5465 0.5739 0.5770 0.5688 0.5664 0.5561 0.5226 0.4631 0.3791 0.2839 0.2050 0.1457 0.0925 0.0482 0.0237 0.0138 0.0104 0.0092 0.0087 0.0085 0.0084 0.0084 0.0083 0.0082 0.0081 11 0.4015 0.4626 0.5194 0.5620 0.5895 0.5901 0.5781 0.5709 0.5548 0.5147 0.4475 0.3579 0.2614 0.1818 0.1235 0.0770 0.0420 0.0230 0.0153 0.0125 0.0116 0.0112 0.0109 0.0107 0.0108 0.0107 0.0106 0.0104 12 0.4018 0.4671 0.5271 0.5710 0.5979 0.5957 0.5803 0.5687 0.5479 0.5019 0.4280 0.3346 0.2375 0.1581 0.1009 0.0605 0.0332 0.0188 0.0127 0.0105 0.0096 0.0092 0.0090 0.0088 0.0088 0.0087 0.0086 0.0085 13 0.4041 0.4729 0.5353 0.5797 0.6056 0.6003 0.5814 0.5659 0.5407 0.4896 0.4110 0.3149 0.2186 0.1402 0.0847 0.0493 0.0282 0.0177 0.0131 0.0113 0.0106 0.0104 0.0102 0.0101 0.0102 0.0100 0.0100 0.0098 14 0.4028 0.4745 0.5388 0.5834 0.6076 0.5990 0.5767 0.5578 0.5285 0.4730 0.3910 0.2936 0.1992 0.1227 0.0695 0.0380 0.0218 0.0141 0.0108 0.0094 0.0088 0.0086 0.0084 0.0083 0.0084 0.0083 0.0082 0.0082 ***************************************************************************************************************************** RESIDUAL MATRIX FOR 14 SOLUTIONS AND 28 WAVELENGTHES SOLN. R E S I D U A L S 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 1 0.0035 0.0033 0.0026 0.0020 0.0015 0.0009 0.0012 0.0010 0.0009 0.0009 0.0012 0.0014 0.0015 0.0021 0.0032 0.0035 0.0024 0.0016 0.0013 0.0012 0.0013 0.0011 0.0011 0.0011 0.0010 0.0009 0.0008 0.0008 2 -0.0025 -0.0026 -0.0026 -0.0028 -0.0030 -0.0024 -0.0028 -0.0028 -0.0029 -0.0029 -0.0028 -0.0029 -0.0031 -0.0031 -0.0030 -0.0027 -0.0026 -0.0025 -0.0022 -0.0020 -0.0020 -0.0018 -0.0018 -0.0017 -0.0016 -0.0016 -0.0016 -0.0016 3 0.0015 0.0017 0.0018 0.0019 0.0026 0.0028 0.0025 0.0025 0.0026 0.0023 0.0022 0.0017 0.0014 0.0008 0.0005 0.0003 0.0008 0.0011 0.0011 0.0011 0.0010 0.0011 0.0010 0.0010 0.0011 0.0010 0.0009 0.0009 4 -0.0024 -0.0026 -0.0028 -0.0021 -0.0018 -0.0017 -0.0013 -0.0009 -0.0003 0.0003 0.0010 0.0016 0.0018 0.0016 0.0010 0.0004 0.0002 0.0001 0.0000 -0.0001 -0.0002 -0.0003 -0.0001 -0.0002 -0.0002 0.0000 0.0002 0.0004 5 -0.0013 -0.0008 0.0000 0.0010 0.0011 0.0010 0.0010 0.0008 0.0005 0.0000 -0.0010 -0.0014 -0.0018 -0.0019 -0.0029 -0.0024 -0.0012 -0.0005 -0.0003 -0.0003 -0.0003 -0.0003 -0.0003 -0.0005 -0.0005 -0.0004 -0.0004 -0.0004 6 -0.0003 0.0000 0.0009 0.0009 0.0009 0.0008 0.0007 0.0005 0.0003 -0.0001 -0.0005 -0.0015 -0.0012 -0.0019 -0.0021 -0.0020 -0.0012 -0.0005 -0.0004 -0.0003 -0.0003 -0.0004 -0.0004 -0.0003 -0.0003 -0.0002 -0.0002 -0.0002 7 -0.0014 -0.0015 -0.0013 -0.0016 -0.0016 -0.0017 -0.0015 -0.0011 -0.0009 -0.0003 -0.0004 -0.0001 0.0005 0.0005 0.0006 -0.0001 -0.0003 -0.0003 -0.0003 -0.0004 -0.0004 -0.0005 -0.0005 -0.0005 -0.0006 -0.0006 -0.0006 -0.0008 8 -0.0001 -0.0005 -0.0008 -0.0011 -0.0015 -0.0014 -0.0013 -0.0009 -0.0007 -0.0004 -0.0002 0.0008 0.0010 0.0015 0.0015 0.0008 0.0003 0.0000 0.0000 0.0000 0.0000 0.0002 0.0002 0.0003 0.0003 0.0002 0.0002 0.0002 9 0.0014 0.0013 0.0010 0.0007 0.0006 0.0004 0.0002 0.0001 0.0000 0.0000 0.0002 0.0010 0.0012 0.0020 0.0021 0.0019 0.0015 0.0012 0.0010 0.0009 0.0008 0.0008 0.0008 0.0007 0.0008 0.0007 0.0008 0.0007 10 0.0019 0.0021 0.0017 0.0015 0.0016 0.0014 0.0013 0.0007 0.0005 0.0000 0.0001 0.0001 0.0002 0.0005 0.0010 0.0015 0.0013 0.0012 0.0012 0.0012 0.0013 0.0013 0.0013 0.0012 0.0012 0.0012 0.0012 0.0011 11 -0.0005 -0.0003 -0.0002 -0.0002 -0.0004 -0.0007 -0.0010 -0.0015 -0.0018 -0.0024 -0.0027 -0.0031 -0.0033 -0.0032 -0.0028 -0.0018 -0.0015 -0.0014 -0.0014 -0.0013 -0.0013 -0.0013 -0.0012 -0.0012 -0.0013 -0.0013 -0.0013 -0.0012 12 0.0010 0.0010 0.0008 0.0007 0.0007 0.0008 0.0007 0.0008 0.0007 0.0008 0.0011 0.0005 0.0002 0.0000 0.0003 0.0006 0.0004 0.0003 0.0004 0.0004 0.0005 0.0006 0.0005 0.0006 0.0006 0.0006 0.0006 0.0006 13 -0.0004 -0.0009 -0.0012 -0.0010 -0.0007 0.0001 0.0008 0.0015 0.0021 0.0029 0.0034 0.0030 0.0022 0.0014 0.0011 0.0006 -0.0001 -0.0007 -0.0008 -0.0008 -0.0008 -0.0009 -0.0009 -0.0009 -0.0009 -0.0009 -0.0009 -0.0008 14 -0.0005 -0.0003 0.0001 0.0001 0.0000 -0.0004 -0.0006 -0.0008 -0.0010 -0.0013 -0.0017 -0.0012 -0.0006 -0.0003 -0.0005 -0.0005 -0.0001 0.0003 0.0004 0.0003 0.0003 0.0003 0.0003 0.0003 0.0003 0.0003 0.0004 0.0003 ***************************************************************************************************************************** STATISTICAL ANALYSIS OF RESIDUALS - - - EACH SPECTRUM HAS 26 DEGREES OF FREEDOM SOLN. ARITH. MEAN MEAN DEVIAT. STAND. DEV. VARIANCE SKEWNESS CURTOSIS ERROR SQ.SUM RFACTOR 1 1.62336D-03 1.62336D-03 1.89695D-03 3.59842D-06 1.32743D+00 2.00638D+00 9.35590D-05 4.84058D-03 2 -2.42152D-03 2.42152D-03 2.56853D-03 6.59734D-06 -1.01981D+00 1.06804D+00 1.71531D-04 6.63941D-03 3 1.48089D-03 1.48089D-03 1.69805D-03 2.88336D-06 1.21939D+00 1.61899D+00 7.49673D-05 4.51863D-03 4 -2.98242D-04 9.16552D-04 1.30785D-03 1.71047D-06 -1.03142D+00 2.71284D+00 4.44722D-05 3.52028D-03 5 -4.86181D-04 8.76342D-04 1.16068D-03 1.34717D-06 -1.37616D+00 3.15216D+00 3.50265D-05 3.16437D-03 6 -3.28411D-04 6.79642D-04 9.20209D-04 8.46784D-07 -1.34824D+00 3.11148D+00 2.20164D-05 2.53395D-03 7 -6.29613D-04 7.39203D-04 9.22724D-04 8.51420D-07 -1.36862D+00 2.18041D+00 2.21369D-05 2.55339D-03 8 -5.19197D-05 5.89337D-04 8.04806D-04 6.47713D-07 -2.31137D-01 2.51199D+00 1.68405D-05 2.23771D-03 9 8.90909D-04 8.90991D-04 1.08640D-03 1.18027D-06 1.33885D+00 2.01658D+00 3.06870D-05 3.03420D-03 10 1.10193D-03 1.10193D-03 1.26414D-03 1.59804D-06 1.14711D+00 1.38874D+00 4.15490D-05 3.53829D-03 11 -1.47493D-03 1.47493D-03 1.78006D-03 3.16861D-06 -1.34042D+00 2.01274D+00 8.23839D-05 4.96355D-03 12 6.00684D-04 6.03728D-04 6.73436D-04 4.53515D-07 1.13693D+00 1.39391D+00 1.17914D-05 1.89003D-03 13 2.03277D-04 1.16926D-03 1.47876D-03 2.18674D-06 1.31258D+00 2.87181D+00 5.68552D-05 4.16700D-03 14 -2.10234D-04 4.76863D-04 6.29610D-04 3.96408D-07 -1.57513D+00 3.41120D+00 1.03066D-05 1.79625D-03 ***************************************************************************************************************************** 392 1.18600D-13 1.07461D-03 1.52766D-03 2.33374D-06 -1.97409D-01 2.27100D+00 7.14123D-04 3.71334D-03 ***************************************************************************************************************************** 1 CONCENTRATION MATRIX Q(NUMPH,NSPECIES) FREE M1 FREE M2 FREE L1 FREE L2 SOLN. 1 6.2917E-08 0.0000E-01 1.9874E-04 0.0000E-01 SOLN. 2 1.5227E-07 0.0000E-01 1.7972E-04 0.0000E-01 SOLN. 3 2.8131E-07 0.0000E-01 1.6095E-04 0.0000E-01 SOLN. 4 4.7056E-07 0.0000E-01 1.4259E-04 0.0000E-01 SOLN. 5 7.5396E-07 0.0000E-01 1.2474E-04 0.0000E-01 SOLN. 6 1.1858E-06 0.0000E-01 1.0763E-04 0.0000E-01 SOLN. 7 1.8515E-06 0.0000E-01 9.1572E-05 0.0000E-01 SOLN. 8 2.8814E-06 0.0000E-01 7.6893E-05 0.0000E-01 SOLN. 9 4.4439E-06 0.0000E-01 6.4008E-05 0.0000E-01 SOLN. 10 8.4605E-06 0.0000E-01 4.7780E-05 0.0000E-01 SOLN. 11 1.4652E-05 0.0000E-01 3.6603E-05 0.0000E-01 SOLN. 12 2.5073E-05 0.0000E-01 2.7793E-05 0.0000E-01 SOLN. 13 4.4599E-05 0.0000E-01 2.0350E-05 0.0000E-01 SOLN. 14 1.4247E-04 0.0000E-01 1.0220E-05 0.0000E-01 NSPECIES 1 2 SOLN. 1 8.3701E-07 9.2101E-06 SOLN. 2 1.8317E-06 1.8226E-05 SOLN. 3 3.0308E-06 2.7008E-05 SOLN. 4 4.4914E-06 3.5458E-05 SOLN. 5 6.2956E-06 4.3480E-05 SOLN. 6 8.5432E-06 5.0911E-05 SOLN. 7 1.1349E-05 5.7539E-05 SOLN. 8 1.4831E-05 6.3138E-05 SOLN. 9 1.9040E-05 6.7476E-05 SOLN. 10 2.7059E-05 7.1581E-05 SOLN. 11 3.5899E-05 7.2749E-05 SOLN. 12 4.6647E-05 7.1780E-05 SOLN. 13 6.0752E-05 6.8449E-05 SOLN. 14 9.7471E-05 5.5154E-05 MOLAR ABSORPTIVITIES OF INDIVIDUAL SPECIES CALCULATED BY PROGRAM USING MULTIPLE REGRESSION ALGORITHM. HEADING 1#REFERS TO THE SPECIES ZN(1)META(1) HEADING 2#REFERS TO THE SPECIES ZN(1)META(2) HEADING 3#REFERS TO THE SPECIES META WAVELENGTH 1 2 3 380.00 9.0111D+03 1.9472D+04 7.7884D+03 390.00 1.0686D+04 2.3209D+04 7.1858D+03 400.00 1.2186D+04 2.6517D+04 6.9850D+03 410.00 1.3112D+04 2.8935D+04 7.1494D+03 420.00 1.3489D+04 3.0373D+04 7.6945D+03 430.00 1.3038D+04 3.0198D+04 8.5183D+03 440.00 1.2363D+04 2.9120D+04 9.6302D+03 450.00 1.1823D+04 2.8021D+04 1.1273D+04 460.00 1.1044D+04 2.6360D+04 1.3085D+04 470.00 9.6743D+03 2.3366D+04 1.4759D+04 480.00 7.8698D+03 1.8684D+04 1.6519D+04 490.00 5.9578D+03 1.3076D+04 1.7124D+04 500.00 4.1728D+03 7.8644D+03 1.5889D+04 510.00 2.7392D+03 3.6445D+03 1.4712D+04 520.00 1.6593D+03 9.5771D+02 1.3127D+04 530.00 8.8438D+02 1.6459D+02 9.1853D+03 540.00 4.7456D+02 3.1905D+02 4.4863D+03 550.00 2.9647D+02 4.6961D+02 1.7605D+03 560.00 2.1805D+02 5.0530D+02 7.0632D+02 570.00 1.7837D+02 5.0926D+02 3.6403D+02 580.00 1.5659D+02 5.0878D+02 2.5721D+02 590.00 1.5406D+02 5.0167D+02 2.2107D+02 600.00 1.5156D+02 4.9213D+02 2.0780D+02 610.00 1.5072D+02 4.8511D+02 2.0133D+02 620.00 1.5745D+02 4.8384D+02 2.0105D+02 630.00 1.5336D+02 4.8063D+02 1.9606D+02 640.00 1.5620D+02 4.7190D+02 1.9465D+02 650.00 1.5882D+02 4.6214D+02 1.9426D+02 1Titrace META - CAPAZOXU Zn-solí Jindøich Èapek STANDARD DEVN. OF CALCULATED MOLAR ABSORPTIVITIES WAVELENGTH 1 2 3 380.00 2.3831D+01 1.8965D+01 6.2247D+00 390.00 2.3861D+01 1.8989D+01 6.2326D+00 400.00 2.2595D+01 1.7981D+01 5.9019D+00 410.00 2.1278D+01 1.6933D+01 5.5578D+00 420.00 2.2201D+01 1.7667D+01 5.7989D+00 430.00 2.0225D+01 1.6095D+01 5.2828D+00 440.00 1.9976D+01 1.5897D+01 5.2180D+00 450.00 1.9399D+01 1.5438D+01 5.0672D+00 460.00 2.0110D+01 1.6004D+01 5.2529D+00 470.00 2.1671D+01 1.7246D+01 5.6605D+00 480.00 2.4506D+01 1.9502D+01 6.4010D+00 490.00 2.5064D+01 1.9946D+01 6.5468D+00 500.00 2.4661D+01 1.9625D+01 6.4415D+00 510.00 2.5534D+01 2.0320D+01 6.6695D+00 520.00 2.7661D+01 2.2013D+01 7.2253D+00 530.00 2.4658D+01 1.9623D+01 6.4408D+00 540.00 1.8464D+01 1.4693D+01 4.8228D+00 550.00 1.5391D+01 1.2248D+01 4.0203D+00 560.00 1.4072D+01 1.1199D+01 3.6758D+00 570.00 1.3406D+01 1.0669D+01 3.5018D+00 580.00 1.3344D+01 1.0619D+01 3.4856D+00 590.00 1.3142D+01 1.0458D+01 3.4327D+00 600.00 1.2749D+01 1.0146D+01 3.3302D+00 610.00 1.2545D+01 9.9833D+00 3.2768D+00 620.00 1.2710D+01 1.0115D+01 3.3200D+00 630.00 1.2205D+01 9.7129D+00 3.1881D+00 640.00 1.2213D+01 9.7193D+00 3.1902D+00 650.00 1.1815D+01 9.4026D+00 3.0862D+00 1Titrace META - CAPAZOXU Zn-solí Jindøich Èapek THE PRINTER#PLOTS BELOW USE VARIOUS CHARACTERS TO SPECIFY THE FOLLOWING#- CHARACTER E IS USED TO REPRESENT THE OBSERVED ABSORBANCES CHARACTER T IS USED TO REPRESENT THE CALCULATED ABSORBANCES CHARACTER S IS USED TO INDICATE THAT A(OBS.) EQUALS A(CALC.) CHARACTER M IS USED TO REPRESENT THE SPECIES ZN CHARACTER L IS USED TO REPRESENT THE SPECIES META CHARACTER 1 IS USED TO REPRESENT THE SPECIES ZN(1)META(1) CHARACTER 2 IS USED TO REPRESENT THE SPECIES ZN(1)META(2) 1 COMPARISON SPECTRA NUMBER 1 RESIDUAL 380.00 * 2 L ET * 3.4840D-03 390.00 * 2 L S * 3.2614D-03 400.00 * 2 L S * 2.6434D-03 410.00 * 2 L S * 1.9748D-03 420.00 * 2 L S * 1.5099D-03 430.00 * 2 + + L S + + + + + + + * 9.3273D-04 440.00 * 2 L S * 1.2099D-03 450.00 * 2 L S * 1.0493D-03 460.00 * 2 L S * 8.9920D-04 470.00 * 2 L S * 9.0013D-04 480.00 * 2 L S * 1.2289D-03 490.00 *2 L S * 1.3990D-03 500.00 *2 LS * 1.4699D-03 510.00 * S * 2.1256D-03 520.00 * *T * 3.2016D-03 530.00 * + + S + + + + + + + * 3.4990D-03 540.00 * S * 2.4024D-03 550.00 * S * 1.5843D-03 560.00 * S * 1.2521D-03 570.00 *S * 1.1830D-03 580.00 * * 1.2753D-03 590.00 * * 1.1397D-03 600.00 * * 1.0998D-03 610.00 * * 1.1321D-03 620.00 * * 1.0199D-03 630.00 * + + + + + + + + + * 9.1696D-04 640.00 * * 8.4628D-04 650.00 * * 8.1348D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 1 = 1.8970D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 89.227 0.000 0.435 10.338 390.000 0.000 0.000 86.510 0.000 0.542 12.948 400.000 0.000 0.000 84.512 0.000 0.621 14.867 410.000 0.000 0.000 83.663 0.000 0.646 15.691 420.000 0.000 0.000 84.012 0.000 0.620 15.368 430.000 0.000 0.000 85.417 0.000 0.551 14.033 440.000 0.000 0.000 87.295 0.000 0.472 12.233 450.000 0.000 0.000 89.317 0.000 0.395 10.289 460.000 0.000 0.000 91.165 0.000 0.324 8.511 470.000 0.000 0.000 92.926 0.000 0.257 6.818 480.000 0.000 0.000 94.839 0.000 0.190 4.971 490.000 0.000 0.000 96.446 0.000 0.141 3.413 500.000 0.000 0.000 97.652 0.000 0.108 2.240 510.000 0.000 0.000 98.788 0.000 0.077 1.134 520.000 0.000 0.000 99.610 0.000 0.053 0.337 530.000 0.000 0.000 99.877 0.000 0.040 0.083 540.000 0.000 0.000 99.627 0.000 0.044 0.328 550.000 0.000 0.000 98.710 0.000 0.070 1.220 560.000 0.000 0.000 96.669 0.000 0.126 3.205 570.000 0.000 0.000 93.730 0.000 0.193 6.077 580.000 0.000 0.000 91.388 0.000 0.234 8.377 590.000 0.000 0.000 90.245 0.000 0.265 9.490 600.000 0.000 0.000 89.862 0.000 0.276 9.862 610.000 0.000 0.000 89.701 0.000 0.283 10.016 620.000 0.000 0.000 89.700 0.000 0.296 10.004 630.000 0.000 0.000 89.534 0.000 0.295 10.172 640.000 0.000 0.000 89.628 0.000 0.303 10.069 650.000 0.000 0.000 89.792 0.000 0.309 9.899 1 COMPARISON SPECTRA NUMBER 2 RESIDUAL 380.00 * 2 L S *-2.5216D-03 390.00 * 2 L S *-2.5739D-03 400.00 * 2 L S *-2.6350D-03 410.00 * 2 L S *-2.8229D-03 420.00 * 2 L S *-2.9995D-03 430.00 * 2 + + L + + + + + + + *-2.3811D-03 440.00 * 2 L S *-2.7512D-03 450.00 * 2 L S *-2.7672D-03 460.00 * 2 L S *-2.8628D-03 470.00 * 2 L TE *-2.8838D-03 480.00 * 2 L S *-2.8006D-03 490.00 * 2 L S *-2.8974D-03 500.00 * 2 L S *-3.1259D-03 510.00 * LS *-3.0521D-03 520.00 * S *-3.0165D-03 530.00 * + + LS + + + + + + + *-2.7365D-03 540.00 * S *-2.6358D-03 550.00 * S *-2.4514D-03 560.00 **E *-2.1638D-03 570.00 *S *-2.0441D-03 580.00 * *-1.9546D-03 590.00 * *-1.7672D-03 600.00 * *-1.7747D-03 610.00 * *-1.7307D-03 620.00 * *-1.6428D-03 630.00 * + + + + + + + + + *-1.6334D-03 640.00 * *-1.6139D-03 650.00 * *-1.5621D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 2 = 2.5685D-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 79.030 0.000 0.932 20.038 390.000 0.000 0.000 74.476 0.000 1.129 24.395 400.000 0.000 0.000 71.287 0.000 1.268 27.445 410.000 0.000 0.000 69.972 0.000 1.308 28.720 420.000 0.000 0.000 70.512 0.000 1.260 28.228 430.000 0.000 0.000 72.720 0.000 1.134 26.145 440.000 0.000 0.000 75.772 0.000 0.991 23.236 450.000 0.000 0.000 79.190 0.000 0.847 19.963 460.000 0.000 0.000 82.446 0.000 0.709 16.844 470.000 0.000 0.000 85.672 0.000 0.572 13.755 480.000 0.000 0.000 89.321 0.000 0.434 10.245 490.000 0.000 0.000 92.508 0.000 0.328 7.164 500.000 0.000 0.000 94.978 0.000 0.254 4.768 510.000 0.000 0.000 97.369 0.000 0.185 2.446 520.000 0.000 0.000 99.139 0.000 0.128 0.733 530.000 0.000 0.000 99.721 0.000 0.098 0.181 540.000 0.000 0.000 99.178 0.000 0.107 0.715 550.000 0.000 0.000 97.204 0.000 0.167 2.630 560.000 0.000 0.000 92.963 0.000 0.293 6.745 570.000 0.000 0.000 87.194 0.000 0.435 12.371 580.000 0.000 0.000 82.863 0.000 0.514 16.623 590.000 0.000 0.000 80.825 0.000 0.574 18.601 600.000 0.000 0.000 80.153 0.000 0.596 19.251 610.000 0.000 0.000 79.872 0.000 0.609 19.518 620.000 0.000 0.000 79.869 0.000 0.638 19.493 630.000 0.000 0.000 79.580 0.000 0.634 19.785 640.000 0.000 0.000 79.742 0.000 0.652 19.605 650.000 0.000 0.000 80.026 0.000 0.667 19.307 1 COMPARISON SPECTRA NUMBER 3 RESIDUAL 380.00 * 2 L S * 1.5418D-03 390.00 * 2 L S * 1.7230D-03 400.00 * 2 L S * 1.8158D-03 410.00 * 2 L S * 1.9425D-03 420.00 * 2 L S * 2.6312D-03 430.00 * +2 L+ + S + + + + + + * 2.7780D-03 440.00 * 2 L S * 2.5415D-03 450.00 * 2 L S * 2.4849D-03 460.00 * 2 L S * 2.5839D-03 470.00 * 2 L ET * 2.3116D-03 480.00 * 2 L S * 2.1850D-03 490.00 * 2 L S * 1.7354D-03 500.00 * 2 L S * 1.4122D-03 510.00 *2 LS * 7.8023D-04 520.00 * LS * 4.7340D-04 530.00 * + +S + + + + + + + * 3.3566D-04 540.00 * S * 7.6467D-04 550.00 * S * 1.0951D-03 560.00 *S * 1.1426D-03 570.00 *T * 1.1314D-03 580.00 * * 1.0117D-03 590.00 * * 1.1204D-03 600.00 * * 1.0450D-03 610.00 * * 1.0006D-03 620.00 * * 1.0890D-03 630.00 * + + + + + + + + + * 1.0103D-03 640.00 * * 9.2062D-04 650.00 * * 8.5752D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 3 = 1.6980D-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 69.381 0.000 1.512 29.107 390.000 0.000 0.000 63.696 0.000 1.784 34.521 400.000 0.000 0.000 59.886 0.000 1.967 38.147 410.000 0.000 0.000 58.355 0.000 2.015 39.630 420.000 0.000 0.000 58.984 0.000 1.947 39.069 430.000 0.000 0.000 61.588 0.000 1.775 36.637 440.000 0.000 0.000 65.293 0.000 1.578 33.129 450.000 0.000 0.000 69.596 0.000 1.375 29.029 460.000 0.000 0.000 73.859 0.000 1.174 24.967 470.000 0.000 0.000 78.247 0.000 0.966 20.787 480.000 0.000 0.000 83.420 0.000 0.748 15.832 490.000 0.000 0.000 88.131 0.000 0.577 11.292 500.000 0.000 0.000 91.912 0.000 0.455 7.634 510.000 0.000 0.000 95.687 0.000 0.335 3.978 520.000 0.000 0.000 98.559 0.000 0.235 1.207 530.000 0.000 0.000 99.520 0.000 0.180 0.299 540.000 0.000 0.000 98.627 0.000 0.196 1.177 550.000 0.000 0.000 95.426 0.000 0.303 4.271 560.000 0.000 0.000 88.821 0.000 0.516 10.662 570.000 0.000 0.000 80.388 0.000 0.742 18.871 580.000 0.000 0.000 74.439 0.000 0.853 24.707 590.000 0.000 0.000 71.741 0.000 0.941 27.318 600.000 0.000 0.000 70.865 0.000 0.973 28.162 610.000 0.000 0.000 70.501 0.000 0.994 28.505 620.000 0.000 0.000 70.494 0.000 1.040 28.467 630.000 0.000 0.000 70.122 0.000 1.033 28.845 640.000 0.000 0.000 70.328 0.000 1.063 28.609 650.000 0.000 0.000 70.692 0.000 1.088 28.220 1 COMPARISON SPECTRA NUMBER 4 RESIDUAL 380.00 * 2 L S *-2.3874D-03 390.00 * 2 L S *-2.5793D-03 400.00 * 2L TE *-2.7883D-03 410.00 * * S *-2.1449D-03 420.00 * * S *-1.8224D-03 430.00 * + 2 L + + S + + + + + + *-1.6934D-03 440.00 * 2 L S *-1.2719D-03 450.00 * 2 L S *-8.9421D-04 460.00 * 2 L S *-2.8772D-04 470.00 * 2 L S * 3.4780D-04 480.00 * 2 L S * 9.6575D-04 490.00 * 2 L S * 1.5808D-03 500.00 * 2 L S * 1.8144D-03 510.00 *2 L S * 1.5860D-03 520.00 * S * 1.0313D-03 530.00 * + S+ + + + + + + + * 3.7396D-04 540.00 * S * 2.2586D-04 550.00 * S * 6.6237D-05 560.00 *S *-1.6752D-05 570.00 *S *-8.8387D-05 580.00 * *-2.2685D-04 590.00 * *-2.9940D-04 600.00 * *-1.4320D-04 610.00 * *-1.7604D-04 620.00 * *-1.8685D-04 630.00 * + + + + + + + + + * 4.6098D-05 640.00 * * 2.4767D-04 650.00 * * 3.7045D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 4 = 1.3078D-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 60.308 0.000 2.198 37.494 390.000 0.000 0.000 54.055 0.000 2.532 43.414 400.000 0.000 0.000 50.027 0.000 2.749 47.225 410.000 0.000 0.000 48.446 0.000 2.799 48.756 420.000 0.000 0.000 49.096 0.000 2.711 48.193 430.000 0.000 0.000 51.820 0.000 2.498 45.682 440.000 0.000 0.000 55.792 0.000 2.256 41.951 450.000 0.000 0.000 60.563 0.000 2.001 37.436 460.000 0.000 0.000 65.465 0.000 1.740 32.795 470.000 0.000 0.000 70.705 0.000 1.460 27.835 480.000 0.000 0.000 77.145 0.000 1.158 21.697 490.000 0.000 0.000 83.275 0.000 0.913 15.812 500.000 0.000 0.000 88.390 0.000 0.731 10.879 510.000 0.000 0.000 93.680 0.000 0.549 5.771 520.000 0.000 0.000 97.836 0.000 0.390 1.775 530.000 0.000 0.000 99.257 0.000 0.301 0.442 540.000 0.000 0.000 97.942 0.000 0.326 1.732 550.000 0.000 0.000 93.315 0.000 0.495 6.190 560.000 0.000 0.000 84.202 0.000 0.819 14.979 570.000 0.000 0.000 73.351 0.000 1.132 25.517 580.000 0.000 0.000 66.179 0.000 1.269 32.552 590.000 0.000 0.000 63.042 0.000 1.384 35.574 600.000 0.000 0.000 62.039 0.000 1.425 36.536 610.000 0.000 0.000 61.623 0.000 1.453 36.923 620.000 0.000 0.000 61.610 0.000 1.520 36.870 630.000 0.000 0.000 61.190 0.000 1.508 37.302 640.000 0.000 0.000 61.421 0.000 1.552 37.027 650.000 0.000 0.000 61.830 0.000 1.592 36.577 1 COMPARISON SPECTRA NUMBER 5 RESIDUAL 380.00 * 2 L S *-1.2633D-03 390.00 * L2 S *-7.9203D-04 400.00 *1 L 2 S *-1.3029D-06 410.00 *1 L 2 S * 1.0338D-03 420.00 *1 L 2 S * 1.1490D-03 430.00 *1 + L 2+ + S + + + + + + * 1.0278D-03 440.00 *1 L2 S * 9.6552D-04 450.00 *1 2 L S * 8.0036D-04 460.00 *1 2 L S * 4.8571D-04 470.00 * 2 L S *-4.0862D-05 480.00 * 2 L S *-1.0262D-03 490.00 * 2 L S *-1.4402D-03 500.00 * 2 L S *-1.7550D-03 510.00 * 2 L S *-1.9393D-03 520.00 * LS *-2.9485D-03 530.00 * + S + + + + + + + + *-2.4105D-03 540.00 * S *-1.1529D-03 550.00 * S *-5.0380D-04 560.00 *S *-3.3244D-04 570.00 *E *-3.0224D-04 580.00 * *-2.7177D-04 590.00 * *-3.2879D-04 600.00 * *-3.4172D-04 610.00 * *-4.6314D-04 620.00 * *-4.7259D-04 630.00 * + + + + + + + + + *-4.2855D-04 640.00 * *-4.3488D-04 650.00 * *-4.2527D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 5 = 1.1607D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 51.818 0.000 3.026 45.156 390.000 0.000 0.000 45.438 0.000 3.410 51.152 400.000 0.000 0.000 41.472 0.000 3.651 54.876 410.000 0.000 0.000 39.948 0.000 3.698 56.354 420.000 0.000 0.000 40.578 0.000 3.590 55.832 430.000 0.000 0.000 43.235 0.000 3.340 53.425 440.000 0.000 0.000 47.197 0.000 3.058 49.745 450.000 0.000 0.000 52.101 0.000 2.758 45.142 460.000 0.000 0.000 57.314 0.000 2.441 40.245 470.000 0.000 0.000 63.095 0.000 2.087 34.818 480.000 0.000 0.000 70.509 0.000 1.695 27.796 490.000 0.000 0.000 77.899 0.000 1.368 20.733 500.000 0.000 0.000 84.333 0.000 1.118 14.550 510.000 0.000 0.000 91.262 0.000 0.858 7.880 520.000 0.000 0.000 96.917 0.000 0.618 2.465 530.000 0.000 0.000 98.902 0.000 0.481 0.618 540.000 0.000 0.000 97.075 0.000 0.518 2.406 550.000 0.000 0.000 90.787 0.000 0.772 8.441 560.000 0.000 0.000 79.055 0.000 1.232 19.713 570.000 0.000 0.000 66.122 0.000 1.635 32.243 580.000 0.000 0.000 58.133 0.000 1.786 40.081 590.000 0.000 0.000 54.760 0.000 1.926 43.314 600.000 0.000 0.000 53.697 0.000 1.977 44.326 610.000 0.000 0.000 53.258 0.000 2.012 44.730 620.000 0.000 0.000 53.238 0.000 2.104 44.658 630.000 0.000 0.000 52.799 0.000 2.084 45.116 640.000 0.000 0.000 53.036 0.000 2.148 44.816 650.000 0.000 0.000 53.462 0.000 2.206 44.332 1 COMPARISON SPECTRA NUMBER 6 RESIDUAL 380.00 *1 L 2 S *-2.8821D-04 390.00 *1 L 2 S *-3.2919D-05 400.00 *1 L 2 ET * 8.7221D-04 410.00 *1 L 2 S * 9.2099D-04 420.00 *1 L 2 S * 8.7338D-04 430.00 *1 + L + 2 + S + + + + + + * 8.0366D-04 440.00 *1 L 2 S * 6.8766D-04 450.00 *1 L 2 S * 5.0167D-04 460.00 *1 2L S * 2.5766D-04 470.00 *1 2 L S *-5.5056D-05 480.00 * 2 L S *-4.9539D-04 490.00 * 2 L S *-1.4607D-03 500.00 * 2 L S *-1.1511D-03 510.00 * 2 L S *-1.8951D-03 520.00 * LS *-2.0709D-03 530.00 * + S + + + + + + + + *-1.9904D-03 540.00 * S *-1.1700D-03 550.00 * LS *-5.4482D-04 560.00 *S *-3.8468D-04 570.00 * *-3.0676D-04 580.00 * *-3.2486D-04 590.00 * *-3.7103D-04 600.00 * *-3.5416D-04 610.00 * *-2.6435D-04 620.00 * *-2.7173D-04 630.00 * + + + + + + + + + *-2.1732D-04 640.00 * *-2.3049D-04 650.00 * *-2.3273D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 6 = 9.2021D-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 43.968 0.000 4.038 51.995 390.000 0.000 0.000 37.797 0.000 4.461 57.742 400.000 0.000 0.000 34.082 0.000 4.719 61.198 410.000 0.000 0.000 32.681 0.000 4.757 62.562 420.000 0.000 0.000 33.264 0.000 4.628 62.108 430.000 0.000 0.000 35.736 0.000 4.341 59.923 440.000 0.000 0.000 39.492 0.000 4.024 56.484 450.000 0.000 0.000 44.267 0.000 3.685 52.048 460.000 0.000 0.000 49.508 0.000 3.317 47.175 470.000 0.000 0.000 55.529 0.000 2.889 41.582 480.000 0.000 0.000 63.582 0.000 2.404 34.014 490.000 0.000 0.000 72.005 0.000 1.988 26.006 500.000 0.000 0.000 79.684 0.000 1.661 18.655 510.000 0.000 0.000 88.343 0.000 1.306 10.352 520.000 0.000 0.000 95.736 0.000 0.960 3.304 530.000 0.000 0.000 98.414 0.000 0.752 0.834 540.000 0.000 0.000 95.966 0.000 0.806 3.228 550.000 0.000 0.000 87.755 0.000 1.173 11.072 560.000 0.000 0.000 73.374 0.000 1.798 24.828 570.000 0.000 0.000 58.803 0.000 2.287 38.910 580.000 0.000 0.000 50.405 0.000 2.436 47.159 590.000 0.000 0.000 46.978 0.000 2.599 50.424 600.000 0.000 0.000 45.912 0.000 2.658 51.430 610.000 0.000 0.000 45.472 0.000 2.702 51.826 620.000 0.000 0.000 45.445 0.000 2.825 51.730 630.000 0.000 0.000 45.012 0.000 2.795 52.194 640.000 0.000 0.000 45.241 0.000 2.881 51.877 650.000 0.000 0.000 45.659 0.000 2.963 51.378 1 COMPARISON SPECTRA NUMBER 7 RESIDUAL 380.00 *1 L 2 S *-1.3967D-03 390.00 *1 L 2 S *-1.4907D-03 400.00 * 1 L 2 S *-1.2724D-03 410.00 * 1 L 2 S *-1.5576D-03 420.00 * 1 L 2 S *-1.6420D-03 430.00 * 1 +L + 2 + S + + + + + + *-1.7117D-03 440.00 * 1 L 2 S *-1.4542D-03 450.00 *1 L 2 S *-1.1060D-03 460.00 *1 L 2 S *-9.2626D-04 470.00 *1 * S *-2.5409D-04 480.00 *1 2 L S *-4.4049D-04 490.00 * 2 L S *-5.2250D-05 500.00 * 2 L S * 4.5630D-04 510.00 * 2 L S * 5.2057D-04 520.00 * LS * 5.5740D-04 530.00 * + S + + + + + + + + *-9.5963D-05 540.00 * LS *-2.5588D-04 550.00 * S *-2.6297D-04 560.00 *S *-3.4676D-04 570.00 * *-3.9705D-04 580.00 * *-3.8817D-04 590.00 * *-5.3014D-04 600.00 * *-4.8496D-04 610.00 * *-4.8426D-04 620.00 * *-5.8868D-04 630.00 * + + + + + + + + + *-6.2487D-04 640.00 * *-6.4346D-04 650.00 * *-7.5580D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 7 = 9.2272D-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 36.841 0.000 5.283 57.876 390.000 0.000 0.000 31.116 0.000 5.735 63.149 400.000 0.000 0.000 27.766 0.000 6.003 66.231 410.000 0.000 0.000 26.523 0.000 6.029 67.449 420.000 0.000 0.000 27.044 0.000 5.876 67.080 430.000 0.000 0.000 29.263 0.000 5.551 65.186 440.000 0.000 0.000 32.689 0.000 5.201 62.110 450.000 0.000 0.000 37.148 0.000 4.829 58.023 460.000 0.000 0.000 42.186 0.000 4.413 53.401 470.000 0.000 0.000 48.169 0.000 3.913 47.918 480.000 0.000 0.000 56.506 0.000 3.336 40.157 490.000 0.000 0.000 65.664 0.000 2.831 31.505 500.000 0.000 0.000 74.429 0.000 2.423 23.148 510.000 0.000 0.000 84.837 0.000 1.958 13.206 520.000 0.000 0.000 94.206 0.000 1.476 4.318 530.000 0.000 0.000 97.733 0.000 1.166 1.100 540.000 0.000 0.000 94.536 0.000 1.239 4.224 550.000 0.000 0.000 84.141 0.000 1.756 14.103 560.000 0.000 0.000 67.214 0.000 2.572 30.214 570.000 0.000 0.000 51.553 0.000 3.131 45.317 580.000 0.000 0.000 43.134 0.000 3.255 53.611 590.000 0.000 0.000 39.805 0.000 3.438 56.757 600.000 0.000 0.000 38.782 0.000 3.506 57.712 610.000 0.000 0.000 38.361 0.000 3.559 58.080 620.000 0.000 0.000 38.326 0.000 3.720 57.955 630.000 0.000 0.000 37.917 0.000 3.676 58.407 640.000 0.000 0.000 38.128 0.000 3.792 58.080 650.000 0.000 0.000 38.518 0.000 3.903 57.579 1 COMPARISON SPECTRA NUMBER 8 RESIDUAL 380.00 *1 L 2 S *-1.3591D-04 390.00 * 1 L 2 S *-4.8198D-04 400.00 * 1 L 2 S *-7.7937D-04 410.00 * 1 L 2 S *-1.1228D-03 420.00 * 1 L 2 S *-1.5375D-03 430.00 * 1 L+ + 2 + + + + + + + *-1.4061D-03 440.00 * 1 L 2 S *-1.3407D-03 450.00 * 1 L 2 S *-8.5641D-04 460.00 * 1 L 2 S *-7.2205D-04 470.00 * 1 L 2 TE *-3.7898D-04 480.00 *1 2L S *-2.1582D-04 490.00 *1 2 L S * 7.7935D-04 500.00 * 2 L S * 9.7201D-04 510.00 * 2 L S * 1.4907D-03 520.00 * LS * 1.5094D-03 530.00 * + + + + + + + + + * 8.0008D-04 540.00 * S * 2.8594D-04 550.00 *LS * 4.5196D-05 560.00 *S * 1.0846D-05 570.00 * * 3.2432D-05 580.00 * * 3.6201D-05 590.00 * * 1.8966D-04 600.00 * * 1.6110D-04 610.00 * * 2.7226D-04 620.00 * * 2.7187D-04 630.00 * + + + + + + + + + * 2.4381D-04 640.00 * * 2.2158D-04 650.00 * * 2.0138D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 8 = 8.0481D-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 30.525 0.000 6.812 62.664 390.000 0.000 0.000 25.388 0.000 7.282 67.330 400.000 0.000 0.000 22.454 0.000 7.555 69.991 410.000 0.000 0.000 21.382 0.000 7.563 71.055 420.000 0.000 0.000 21.837 0.000 7.383 70.780 430.000 0.000 0.000 23.775 0.000 7.018 69.207 440.000 0.000 0.000 26.806 0.000 6.638 66.556 450.000 0.000 0.000 30.832 0.000 6.237 62.931 460.000 0.000 0.000 35.499 0.000 5.779 58.722 470.000 0.000 0.000 41.214 0.000 5.210 53.576 480.000 0.000 0.000 49.491 0.000 4.547 45.962 490.000 0.000 0.000 59.029 0.000 3.961 37.010 500.000 0.000 0.000 68.631 0.000 3.476 27.893 510.000 0.000 0.000 80.689 0.000 2.898 16.413 520.000 0.000 0.000 92.227 0.000 2.248 5.525 530.000 0.000 0.000 96.779 0.000 1.797 1.424 540.000 0.000 0.000 92.696 0.000 1.891 5.413 550.000 0.000 0.000 79.904 0.000 2.595 17.501 560.000 0.000 0.000 60.718 0.000 3.615 35.667 570.000 0.000 0.000 44.579 0.000 4.213 51.208 580.000 0.000 0.000 36.475 0.000 4.283 59.242 590.000 0.000 0.000 33.359 0.000 4.484 62.158 600.000 0.000 0.000 32.412 0.000 4.559 63.029 610.000 0.000 0.000 32.022 0.000 4.623 63.355 620.000 0.000 0.000 31.979 0.000 4.830 63.191 630.000 0.000 0.000 31.607 0.000 4.769 63.624 640.000 0.000 0.000 31.793 0.000 4.921 63.287 650.000 0.000 0.000 32.143 0.000 5.069 62.788 1 COMPARISON SPECTRA NUMBER 9 RESIDUAL 380.00 * 1 L 2 S * 1.4289D-03 390.00 * 1 L 2 S * 1.3254D-03 400.00 * 1 L 2 S * 1.0315D-03 410.00 * 1 L 2 S * 7.1807D-04 420.00 * 1 L 2 S * 5.6191D-04 430.00 * 1 L + + 2+ +S + + + + + * 3.6559D-04 440.00 * 1 L 2 S * 2.0568D-04 450.00 * 1 L 2 S * 1.0570D-04 460.00 * 1 L 2 S * 4.0437D-05 470.00 * 1 L 2 S *-1.1515D-06 480.00 * 1 L 2 S * 2.4533D-04 490.00 *1 2 L S * 9.8646D-04 500.00 *1 2 L S * 1.1680D-03 510.00 * 2 L ET * 1.9700D-03 520.00 * LS * 2.1229D-03 530.00 * S + + + + + + + + + * 1.9441D-03 540.00 * S * 1.5096D-03 550.00 *LS * 1.2040D-03 560.00 *S * 1.0246D-03 570.00 * * 8.8977D-04 580.00 * * 8.4748D-04 590.00 * * 7.8493D-04 600.00 * * 7.7996D-04 610.00 * * 7.0089D-04 620.00 * * 8.0573D-04 630.00 * + + + + + + + + + * 6.8425D-04 640.00 * * 7.6046D-04 650.00 * * 7.3507D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 9 = 1.0864D-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 25.127 0.000 8.648 66.225 390.000 0.000 0.000 20.631 0.000 9.126 70.243 400.000 0.000 0.000 18.113 0.000 9.400 72.487 410.000 0.000 0.000 17.206 0.000 9.387 73.408 420.000 0.000 0.000 17.597 0.000 9.176 73.227 430.000 0.000 0.000 19.259 0.000 8.768 71.973 440.000 0.000 0.000 21.884 0.000 8.357 69.758 450.000 0.000 0.000 25.430 0.000 7.934 66.636 460.000 0.000 0.000 29.632 0.000 7.440 62.929 470.000 0.000 0.000 34.917 0.000 6.808 58.275 480.000 0.000 0.000 42.845 0.000 6.072 51.083 490.000 0.000 0.000 52.399 0.000 5.423 42.178 500.000 0.000 0.000 62.504 0.000 4.883 32.613 510.000 0.000 0.000 75.957 0.000 4.207 19.836 520.000 0.000 0.000 89.726 0.000 3.374 6.901 530.000 0.000 0.000 95.463 0.000 2.734 1.803 540.000 0.000 0.000 90.380 0.000 2.844 6.776 550.000 0.000 0.000 75.115 0.000 3.763 21.122 560.000 0.000 0.000 54.172 0.000 4.975 40.854 570.000 0.000 0.000 38.160 0.000 5.562 56.277 580.000 0.000 0.000 30.616 0.000 5.544 63.840 590.000 0.000 0.000 27.782 0.000 5.759 66.459 600.000 0.000 0.000 26.928 0.000 5.842 67.229 610.000 0.000 0.000 26.576 0.000 5.918 67.506 620.000 0.000 0.000 26.526 0.000 6.179 67.295 630.000 0.000 0.000 26.199 0.000 6.096 67.705 640.000 0.000 0.000 26.355 0.000 6.291 67.354 650.000 0.000 0.000 26.659 0.000 6.483 66.857 1 COMPARISON SPECTRA NUMBER 10 RESIDUAL 380.00 * 1 L 2 S * 1.9361D-03 390.00 * * 2 S * 2.0646D-03 400.00 * * 2 S * 1.6856D-03 410.00 * L1 2 S * 1.4805D-03 420.00 * * 2 S * 1.6397D-03 430.00 * * + + +2 + S + + + + + * 1.4384D-03 440.00 * 1 L 2 S * 1.2585D-03 450.00 * 1 L 2 S * 7.3044D-04 460.00 * 1 L 2 S * 4.5488D-04 470.00 * 1 L 2 S * 2.5687D-05 480.00 * 1 L 2 S * 1.4553D-04 490.00 * 1 L 2 S * 1.4878D-04 500.00 *1 2 L S * 2.3147D-04 510.00 *1 2 L S * 5.0924D-04 520.00 * LS * 9.5457D-04 530.00 * S + + + + + + + + + * 1.4678D-03 540.00 * S * 1.3069D-03 550.00 *S * 1.1995D-03 560.00 *S * 1.2119D-03 570.00 * * 1.2172D-03 580.00 * * 1.2831D-03 590.00 * * 1.3269D-03 600.00 * * 1.2529D-03 610.00 * * 1.1876D-03 620.00 * * 1.2029D-03 630.00 * + + + + + + + + + * 1.1884D-03 640.00 * * 1.1665D-03 650.00 * * 1.1386D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 10 = 1.2641D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 18.516 0.000 12.132 69.352 390.000 0.000 0.000 14.968 0.000 12.606 72.426 400.000 0.000 0.000 13.029 0.000 12.872 74.099 410.000 0.000 0.000 12.343 0.000 12.820 74.837 420.000 0.000 0.000 12.648 0.000 12.556 74.796 430.000 0.000 0.000 13.932 0.000 12.076 73.992 440.000 0.000 0.000 15.982 0.000 11.620 72.399 450.000 0.000 0.000 18.804 0.000 11.169 70.026 460.000 0.000 0.000 22.242 0.000 10.631 67.127 470.000 0.000 0.000 26.716 0.000 9.918 63.366 480.000 0.000 0.000 33.736 0.000 9.102 57.162 490.000 0.000 0.000 42.717 0.000 8.417 48.866 500.000 0.000 0.000 52.903 0.000 7.868 39.229 510.000 0.000 0.000 67.724 0.000 7.141 25.134 520.000 0.000 0.000 84.683 0.000 6.062 9.255 530.000 0.000 0.000 92.475 0.000 5.042 2.482 540.000 0.000 0.000 85.731 0.000 5.136 9.134 550.000 0.000 0.000 66.890 0.000 6.379 26.731 560.000 0.000 0.000 44.512 0.000 7.782 47.706 570.000 0.000 0.000 29.644 0.000 8.226 62.130 580.000 0.000 0.000 23.212 0.000 8.003 68.785 590.000 0.000 0.000 20.858 0.000 8.232 70.910 600.000 0.000 0.000 20.157 0.000 8.326 71.517 610.000 0.000 0.000 19.866 0.000 8.422 71.712 620.000 0.000 0.000 19.806 0.000 8.784 71.409 630.000 0.000 0.000 19.548 0.000 8.659 71.793 640.000 0.000 0.000 19.661 0.000 8.935 71.405 650.000 0.000 0.000 19.892 0.000 9.210 70.897 1 COMPARISON SPECTRA NUMBER 11 RESIDUAL 380.00 * * 2 S *-5.2233D-04 390.00 * L 1 2 S *-2.6443D-04 400.00 * L 1 2 S *-2.0835D-04 410.00 * L 1 2 S *-1.9612D-04 420.00 * L 1 2 S *-3.5148D-04 430.00 * L 1 + + +2 + S + + + + + *-7.0550D-04 440.00 * L1 2 S *-9.7588D-04 450.00 * L1 2 S *-1.5385D-03 460.00 * 1L 2 S *-1.7732D-03 470.00 * 1 L 2 S *-2.3977D-03 480.00 * 1 L 2 S *-2.7154D-03 490.00 * 1 L 2 S *-3.0958D-03 500.00 * 1 * TE *-3.3084D-03 510.00 *1 2 L S *-3.2118D-03 520.00 *2 L TE *-2.7721D-03 530.00 * LS + + + + + + + + + *-1.7743D-03 540.00 * *E *-1.5174D-03 550.00 *S *-1.3692D-03 560.00 *S *-1.3527D-03 570.00 * *-1.2584D-03 580.00 * *-1.2943D-03 590.00 * *-1.2766D-03 600.00 * *-1.2279D-03 610.00 * *-1.1820D-03 620.00 * *-1.2545D-03 630.00 * + + + + + + + + + *-1.2658D-03 640.00 * *-1.2817D-03 650.00 * *-1.2064D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 11 = 1.7801D-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 14.077 0.000 15.974 69.950 390.000 0.000 0.000 11.264 0.000 16.428 72.308 400.000 0.000 0.000 9.750 0.000 16.683 73.567 410.000 0.000 0.000 9.223 0.000 16.589 74.188 420.000 0.000 0.000 9.465 0.000 16.274 74.261 430.000 0.000 0.000 10.474 0.000 15.723 73.803 440.000 0.000 0.000 12.093 0.000 15.227 72.680 450.000 0.000 0.000 14.349 0.000 14.760 70.891 460.000 0.000 0.000 17.147 0.000 14.194 68.658 470.000 0.000 0.000 20.879 0.000 13.423 65.698 480.000 0.000 0.000 26.917 0.000 12.576 60.507 490.000 0.000 0.000 34.979 0.000 11.935 53.086 500.000 0.000 0.000 44.616 0.000 11.492 43.892 510.000 0.000 0.000 59.702 0.000 10.902 29.396 520.000 0.000 0.000 78.804 0.000 9.769 11.427 530.000 0.000 0.000 88.492 0.000 8.356 3.152 540.000 0.000 0.000 80.315 0.000 8.332 11.352 550.000 0.000 0.000 58.986 0.000 9.742 31.272 560.000 0.000 0.000 36.702 0.000 11.112 52.186 570.000 0.000 0.000 23.468 0.000 11.278 65.254 580.000 0.000 0.000 18.088 0.000 10.800 71.112 590.000 0.000 0.000 16.145 0.000 11.035 72.819 600.000 0.000 0.000 15.570 0.000 11.138 73.291 610.000 0.000 0.000 15.330 0.000 11.255 73.415 620.000 0.000 0.000 15.264 0.000 11.724 73.012 630.000 0.000 0.000 15.061 0.000 11.554 73.385 640.000 0.000 0.000 15.139 0.000 11.915 72.946 650.000 0.000 0.000 15.314 0.000 12.279 72.408 1 COMPARISON SPECTRA NUMBER 12 RESIDUAL 380.00 * L 1 2 S * 1.0322D-03 390.00 * L 1 2 S * 9.8774D-04 400.00 * L 1 2 S * 7.5094D-04 410.00 * L 1 2 S * 6.8372D-04 420.00 * L 1 2 S * 7.0276D-04 430.00 * L 1 + + +2 + S + + + + + * 7.8592D-04 440.00 * L 1 2 S * 7.4827D-04 450.00 * L 1 2 S * 7.8233D-04 460.00 * L 1 2 S * 7.4691D-04 470.00 * L1 2 S * 7.6218D-04 480.00 * 1L 2 S * 1.1328D-03 490.00 * 1 L 2 S * 5.0425D-04 500.00 * 1 L 2 S * 2.4878D-04 510.00 *1 2 L S *-4.2603D-05 520.00 *1 L S * 2.7788D-04 530.00 * LS + + + + + + + + + * 5.5492D-04 540.00 *LS * 4.0610D-04 550.00 *S * 3.0080D-04 560.00 * * 3.8236D-04 570.00 * * 3.8849D-04 580.00 * * 4.9266D-04 590.00 * * 5.6939D-04 600.00 * * 5.3776D-04 610.00 * * 5.9451D-04 620.00 * * 6.3706D-04 630.00 * + + + + + + + + + * 6.2629D-04 640.00 * * 6.2064D-04 650.00 * * 6.0409D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 12 = 6.7344D-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 10.640 0.000 20.661 68.700 390.000 0.000 0.000 8.448 0.000 21.085 70.467 400.000 0.000 0.000 7.282 0.000 21.322 71.396 410.000 0.000 0.000 6.882 0.000 21.184 71.934 420.000 0.000 0.000 7.074 0.000 20.812 72.114 430.000 0.000 0.000 7.859 0.000 20.188 71.954 440.000 0.000 0.000 9.121 0.000 19.652 71.227 450.000 0.000 0.000 10.893 0.000 19.176 69.931 460.000 0.000 0.000 13.124 0.000 18.591 68.284 470.000 0.000 0.000 16.158 0.000 17.776 66.066 480.000 0.000 0.000 21.184 0.000 16.938 61.878 490.000 0.000 0.000 28.122 0.000 16.421 55.458 500.000 0.000 0.000 36.777 0.000 16.210 47.013 510.000 0.000 0.000 51.222 0.000 16.007 32.771 520.000 0.000 0.000 71.400 0.000 15.147 13.453 530.000 0.000 0.000 82.790 0.000 13.378 3.831 540.000 0.000 0.000 73.465 0.000 13.042 13.493 550.000 0.000 0.000 50.722 0.000 14.335 34.942 560.000 0.000 0.000 29.711 0.000 15.394 54.894 570.000 0.000 0.000 18.398 0.000 15.130 66.472 580.000 0.000 0.000 14.025 0.000 14.330 71.645 590.000 0.000 0.000 12.453 0.000 14.565 72.982 600.000 0.000 0.000 11.990 0.000 14.677 73.334 610.000 0.000 0.000 11.793 0.000 14.817 73.389 620.000 0.000 0.000 11.724 0.000 15.409 72.867 630.000 0.000 0.000 11.569 0.000 15.187 73.244 640.000 0.000 0.000 11.617 0.000 15.646 72.737 650.000 0.000 0.000 11.742 0.000 16.112 72.145 1 COMPARISON SPECTRA NUMBER 13 RESIDUAL 380.00 * L 1 2 S *-4.2190D-04 390.00 * L 1 2 S *-8.6561D-04 400.00 * L 1 2 S *-1.1993D-03 410.00 * L 1 2 S *-1.0166D-03 420.00 * L 1 2 S *-6.9802D-04 430.00 * L +1 + + + S + + + + + * 1.2720D-04 440.00 * L 1 2 S * 7.7919D-04 450.00 * L 1 2 S * 1.5089D-03 460.00 * L 1 2 S * 2.1214D-03 470.00 * L 1 2 ET * 2.9188D-03 480.00 * L 1 2 S * 3.4439D-03 490.00 * * 2 S * 2.9818D-03 500.00 * 1L 2 S * 2.1996D-03 510.00 * 12L S * 1.4221D-03 520.00 *1 L S * 1.1334D-03 530.00 * LS + + + + + + + + + * 5.7925D-04 540.00 *LS *-9.0777D-05 550.00 *S *-6.7556D-04 560.00 * *-7.8288D-04 570.00 * *-7.8572D-04 580.00 * *-7.8463D-04 590.00 * *-8.5701D-04 600.00 * *-8.6978D-04 610.00 * *-9.0122D-04 620.00 * *-9.3863D-04 630.00 * + + + + + + + + + *-8.5134D-04 640.00 * *-9.4123D-04 650.00 * *-8.4345D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 13 = 1.4788D-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 7.774 0.000 26.852 65.374 390.000 0.000 0.000 6.134 0.000 27.231 66.636 400.000 0.000 0.000 5.270 0.000 27.444 67.286 410.000 0.000 0.000 4.978 0.000 27.256 67.766 420.000 0.000 0.000 5.125 0.000 26.823 68.052 430.000 0.000 0.000 5.716 0.000 26.120 68.164 440.000 0.000 0.000 6.665 0.000 25.545 67.790 450.000 0.000 0.000 8.005 0.000 25.065 66.930 460.000 0.000 0.000 9.713 0.000 24.473 65.814 470.000 0.000 0.000 12.074 0.000 23.628 64.298 480.000 0.000 0.000 16.060 0.000 22.842 61.098 490.000 0.000 0.000 21.706 0.000 22.545 55.749 500.000 0.000 0.000 28.995 0.000 22.733 48.272 510.000 0.000 0.000 41.857 0.000 23.266 34.877 520.000 0.000 0.000 61.625 0.000 23.253 15.122 530.000 0.000 0.000 74.200 0.000 21.328 4.472 540.000 0.000 0.000 64.309 0.000 20.308 15.383 550.000 0.000 0.000 41.668 0.000 20.947 37.385 560.000 0.000 0.000 23.106 0.000 21.295 55.599 570.000 0.000 0.000 13.950 0.000 20.406 65.643 580.000 0.000 0.000 10.559 0.000 19.190 70.251 590.000 0.000 0.000 9.334 0.000 19.420 71.246 600.000 0.000 0.000 8.974 0.000 19.540 71.486 610.000 0.000 0.000 8.819 0.000 19.708 71.473 620.000 0.000 0.000 8.747 0.000 20.450 70.804 630.000 0.000 0.000 8.635 0.000 20.164 71.201 640.000 0.000 0.000 8.658 0.000 20.741 70.601 650.000 0.000 0.000 8.739 0.000 21.330 69.931 1 COMPARISON SPECTRA NUMBER 14 RESIDUAL 380.00 *L 1 2 S *-4.8552D-04 390.00 *L 1 2 S *-2.8125D-04 400.00 *L 1 2 S * 8.4656D-05 410.00 *L 1 2 S * 1.0662D-04 420.00 *L 1 2 S *-1.6833D-05 430.00 *L + 1 + 2 + + S + + + + + *-3.6148D-04 440.00 *L 1 2 S *-6.0231D-04 450.00 *L 1 2 S *-8.0131D-04 460.00 *L 1 2 S *-1.0180D-03 470.00 * L 1 2 S *-1.2546D-03 480.00 * L 1 2 S *-1.6535D-03 490.00 * L 1 2 S *-1.1695D-03 500.00 * L 12 S *-6.3212D-04 510.00 * *1 S *-2.6359D-04 520.00 *L1 S *-4.5378D-04 530.00 **S + + + + + + + + + *-5.4707D-04 540.00 *S *-7.8571D-05 550.00 *S * 3.1261D-04 560.00 * * 3.5567D-04 570.00 * * 3.4042D-04 580.00 * * 2.9869D-04 590.00 * * 2.9914D-04 600.00 * * 3.1989D-04 610.00 * * 3.1377D-04 620.00 * * 3.2921D-04 630.00 * + + + + + + + + + * 3.0521D-04 640.00 * * 3.6180D-04 650.00 * * 3.0509D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 14 = 6.2961D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 3.918 0.000 43.227 52.856 390.000 0.000 0.000 3.066 0.000 43.488 53.446 400.000 0.000 0.000 2.623 0.000 43.641 53.736 410.000 0.000 0.000 2.479 0.000 43.367 54.153 420.000 0.000 0.000 2.563 0.000 42.845 54.592 430.000 0.000 0.000 2.879 0.000 42.031 55.089 440.000 0.000 0.000 3.383 0.000 41.417 55.200 450.000 0.000 0.000 4.095 0.000 40.966 54.938 460.000 0.000 0.000 5.020 0.000 40.407 54.574 470.000 0.000 0.000 6.331 0.000 39.578 54.091 480.000 0.000 0.000 8.586 0.000 39.009 52.405 490.000 0.000 0.000 11.850 0.000 39.319 48.831 500.000 0.000 0.000 16.192 0.000 40.556 43.252 510.000 0.000 0.000 24.316 0.000 43.177 32.507 520.000 0.000 0.000 38.474 0.000 46.378 15.147 530.000 0.000 0.000 49.629 0.000 45.572 4.799 540.000 0.000 0.000 41.796 0.000 42.164 16.040 550.000 0.000 0.000 24.719 0.000 39.698 35.583 560.000 0.000 0.000 12.813 0.000 37.723 49.465 570.000 0.000 0.000 7.563 0.000 35.341 57.096 580.000 0.000 0.000 5.721 0.000 33.214 61.065 590.000 0.000 0.000 5.027 0.000 33.411 61.562 600.000 0.000 0.000 4.822 0.000 33.544 61.633 610.000 0.000 0.000 4.730 0.000 33.768 61.502 620.000 0.000 0.000 4.661 0.000 34.809 60.530 630.000 0.000 0.000 4.611 0.000 34.394 60.995 640.000 0.000 0.000 4.601 0.000 35.209 60.190 650.000 0.000 0.000 4.622 0.000 36.039 59.339