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 Dominika Burkonova METAL1 METAL2 LIGAND1 LIGAND2 PROTON HYDROXO ******** ******** ********* ********* ******** ********* ABSENT ABSENT Bkp ABSENT H ABSENT SPECIES FORMULA LOG BETA F OR V MOL.ABS. 1 Bkp(1)H(1).................... 2.1000 VARY VARY NUMBER OF METALS = 0 NUMBER OF LIGANDS = 1 NUMBER OF COMPLEXES = 1 NUMBER OF CONSTANT TO BE VARIED = 1 NUMBER OF SETS OF MOLAR ABSORPTIVITIES TO BE FOUND = 2 THE FOLLOWING#MOL. ABS. OF THE COMPONENT(S) WILL BE VARIED. I.E... Bkp THE MOL. ABS. OF ALL OTHER COMPONENTS WILL BE FIXED THE FOLLOWING SPECIES AND/OR COMPLEXES HAVE FIXED (ZERO OR READ IN) MOL.ABS. MTL1 IS ABSENT 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 330.0 TO 285.0 AT -5.0 INTERVALS ABSORBANCE MATRIX FOR 17 SOLUTIONS AND 10 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 1 0.4730 0.5729 0.6401 0.6691 0.6607 0.6234 0.5670 0.5043 0.4434 0.3895 2 0.4638 0.5613 0.6275 0.6561 0.6477 0.6114 0.5562 0.4946 0.4352 0.3824 3 0.4536 0.5491 0.6137 0.6418 0.6333 0.5980 0.5443 0.4840 0.4260 0.3746 4 0.4416 0.5344 0.5971 0.6246 0.6165 0.5820 0.5300 0.4711 0.4150 0.3649 5 0.4166 0.5037 0.5629 0.5888 0.5812 0.5487 0.4996 0.4444 0.3917 0.3449 6 0.4025 0.4865 0.5435 0.5683 0.5612 0.5299 0.4825 0.4295 0.3784 0.3335 7 0.3907 0.4718 0.5271 0.5513 0.5442 0.5138 0.4678 0.4166 0.3676 0.3236 8 0.3758 0.4541 0.5072 0.5302 0.5235 0.4942 0.4507 0.4010 0.3540 0.3120 9 0.3594 0.4339 0.4845 0.5066 0.5001 0.4723 0.4308 0.3835 0.3386 0.2990 10 0.3368 0.4065 0.4539 0.4743 0.4683 0.4427 0.4034 0.3597 0.3176 0.2809 11 0.3106 0.3745 0.4179 0.4371 0.4313 0.4080 0.3722 0.3318 0.2936 0.2602 12 0.2828 0.3406 0.3799 0.3973 0.3921 0.3709 0.3387 0.3024 0.2681 0.2377 13 0.2519 0.3031 0.3376 0.3533 0.3487 0.3301 0.3019 0.2696 0.2395 0.2131 14 0.2168 0.2603 0.2897 0.3032 0.2992 0.2835 0.2596 0.2323 0.2070 0.1851 15 0.1530 0.1825 0.2027 0.2118 0.2096 0.1991 0.1829 0.1649 0.1482 0.1342 16 0.1274 0.1516 0.1679 0.1754 0.1736 0.1655 0.1525 0.1378 0.1247 0.1138 17 0.1072 0.1268 0.1401 0.1465 0.1450 0.1387 0.1281 0.1164 0.1058 0.0977 TRACE= 1.699444 FOR SECOND MOMENT OF ABSORBANCE MATRIX (SQUARE MATRIX) OF N= 10 COLUMNS AND 17 ROWS I(RANK) EIGENVALUE SUM OF EIGENV. TRACE MINUS SUM OF E. DEGREE OF FR. RESID.STAND.DEV. 1 1.699407 1.699407 0.000037 9 0.002030 2 0.000037 1.699444 0.000000 8 0.000118 3 0.000000 1.699444 0.000000 7 0.000113 4 0.000000 1.699444 0.000000 6 0.000106 5 0.000000 1.699444 0.000000 5 0.000100 6 0.000000 1.699444 0.000000 4 0.000096 7 0.000000 1.699444 0.000000 3 0.000093 8 0.000000 1.699444 0.000000 2 0.000088 9 0.000000 1.699444 0.000000 1 0.000071 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 THERE ARE NO KNOWN MOLAR ABSORPTIVITIES FOR THIS SYSTEM. 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 0.0000D-01 0.0000D-01 5.0920D-05 0.0000D-01 2.903 1.000 0.00 0.00 0.00 0.00 24.55********** 2 0.0000D-01 0.0000D-01 5.0920D-05 0.0000D-01 2.822 1.000 0.00 0.00 0.00 0.00 29.59********** 3 0.0000D-01 0.0000D-01 5.0920D-05 0.0000D-01 2.748 1.000 0.00 0.00 0.00 0.00 35.08********** 4 0.0000D-01 0.0000D-01 5.0920D-05 0.0000D-01 2.670 1.000 0.00 0.00 0.00 0.00 41.99********** 5 0.0000D-01 0.0000D-01 5.0920D-05 0.0000D-01 2.535 1.000 0.00 0.00 0.00 0.00 57.29********** 6 0.0000D-01 0.0000D-01 5.0920D-05 0.0000D-01 2.470 1.000 0.00 0.00 0.00 0.00 66.54********** 7 0.0000D-01 0.0000D-01 5.0920D-05 0.0000D-01 2.417 1.000 0.00 0.00 0.00 0.00 75.18********** 8 0.0000D-01 0.0000D-01 5.0920D-05 0.0000D-01 2.359 1.000 0.00 0.00 0.00 0.00 85.92********** 9 0.0000D-01 0.0000D-01 5.0920D-05 0.0000D-01 2.299 1.000 0.00 0.00 0.00 0.00 98.65********** 10 0.0000D-01 0.0000D-01 5.0920D-05 0.0000D-01 2.222 1.000 0.00 0.00 0.00 0.00 117.79********** 11 0.0000D-01 0.0000D-01 5.0920D-05 0.0000D-01 2.137 1.000 0.00 0.00 0.00 0.00 143.26********** 12 0.0000D-01 0.0000D-01 5.0920D-05 0.0000D-01 2.051 1.000 0.00 0.00 0.00 0.00 174.63********** 13 0.0000D-01 0.0000D-01 5.0920D-05 0.0000D-01 1.958 1.000 0.00 0.00 0.00 0.00 216.33********** 14 0.0000D-01 0.0000D-01 5.0920D-05 0.0000D-01 1.852 1.000 0.00 0.00 0.00 0.00 276.13********** 15 0.0000D-01 0.0000D-01 5.0920D-05 0.0000D-01 1.647 1.000 0.00 0.00 0.00 0.00 442.70********** 16 0.0000D-01 0.0000D-01 5.0920D-05 0.0000D-01 1.552 1.000 0.00 0.00 0.00 0.00 550.95********** 17 0.0000D-01 0.0000D-01 5.0920D-05 0.0000D-01 1.467 1.000 0.00 0.00 0.00 0.00 670.06********** INTERMEDIATE CALCULATIONS COEFFICIENT MATRIX CC = 0.615991D+00 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.101422D+00 DE = 0.742216D-01 BC(INVERT) = 0.162340D+01 CORRELATION MATRIX 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA WITH THE INPUT#CONSTANTS IS 1.0642D-02 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.4122D-03 1 1.9354 0.0018 SHIFT= -0.1646 1 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.555351D+00 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.115579D-02 DE = 0.685882D-01 BC(INVERT) = 0.180066D+01 CORRELATION MATRIX 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.4065D-03 1 1.9333 0.0019 SHIFT= -0.0021 2 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.554326D+00 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.187255D-04 DE = 0.684965D-01 BC(INVERT) = 0.180399D+01 CORRELATION MATRIX 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.4065D-03 1 1.9333 0.0019 SHIFT= 0.0000 3 CYCLE(S) CALCULATED *** CONVERGENCE ACHIEVED IN 3 CYCLES *** ***************************************************************************************************************************** ABSORBANCE MATRIX FOR 17 SOLUTIONS AND 10 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 1 0.4730 0.5729 0.6401 0.6691 0.6607 0.6234 0.5670 0.5043 0.4434 0.3895 2 0.4638 0.5613 0.6275 0.6561 0.6477 0.6114 0.5562 0.4946 0.4352 0.3824 3 0.4536 0.5491 0.6137 0.6418 0.6333 0.5980 0.5443 0.4840 0.4260 0.3746 4 0.4416 0.5344 0.5971 0.6246 0.6165 0.5820 0.5300 0.4711 0.4150 0.3649 5 0.4166 0.5037 0.5629 0.5888 0.5812 0.5487 0.4996 0.4444 0.3917 0.3449 6 0.4025 0.4865 0.5435 0.5683 0.5612 0.5299 0.4825 0.4295 0.3784 0.3335 7 0.3907 0.4718 0.5271 0.5513 0.5442 0.5138 0.4678 0.4166 0.3676 0.3236 8 0.3758 0.4541 0.5072 0.5302 0.5235 0.4942 0.4507 0.4010 0.3540 0.3120 9 0.3594 0.4339 0.4845 0.5066 0.5001 0.4723 0.4308 0.3835 0.3386 0.2990 10 0.3368 0.4065 0.4539 0.4743 0.4683 0.4427 0.4034 0.3597 0.3176 0.2809 11 0.3106 0.3745 0.4179 0.4371 0.4313 0.4080 0.3722 0.3318 0.2936 0.2602 12 0.2828 0.3406 0.3799 0.3973 0.3921 0.3709 0.3387 0.3024 0.2681 0.2377 13 0.2519 0.3031 0.3376 0.3533 0.3487 0.3301 0.3019 0.2696 0.2395 0.2131 14 0.2168 0.2603 0.2897 0.3032 0.2992 0.2835 0.2596 0.2323 0.2070 0.1851 15 0.1530 0.1825 0.2027 0.2118 0.2096 0.1991 0.1829 0.1649 0.1482 0.1342 16 0.1274 0.1516 0.1679 0.1754 0.1736 0.1655 0.1525 0.1378 0.1247 0.1138 17 0.1072 0.1268 0.1401 0.1465 0.1450 0.1387 0.1281 0.1164 0.1058 0.0977 ***************************************************************************************************************************** RESIDUAL MATRIX FOR 17 SOLUTIONS AND 10 WAVELENGTHES SOLN. R E S I D U A L S 1 2 3 4 5 6 7 8 9 10 1 0.0017 0.0017 0.0022 0.0026 0.0022 0.0022 0.0022 0.0017 0.0018 0.0016 2 0.0009 0.0011 0.0011 0.0012 0.0011 0.0009 0.0011 0.0009 0.0008 0.0007 3 0.0006 0.0005 0.0006 0.0005 0.0007 0.0004 0.0004 0.0003 0.0003 0.0002 4 0.0000 -0.0002 -0.0001 -0.0003 -0.0002 -0.0003 -0.0005 -0.0002 -0.0003 -0.0002 5 -0.0007 -0.0008 -0.0011 -0.0013 -0.0013 -0.0011 -0.0010 -0.0008 -0.0008 -0.0008 6 -0.0009 -0.0010 -0.0012 -0.0011 -0.0014 -0.0012 -0.0011 -0.0010 -0.0007 -0.0008 7 -0.0017 -0.0016 -0.0019 -0.0021 -0.0020 -0.0017 -0.0013 -0.0014 -0.0015 -0.0009 8 -0.0014 -0.0017 -0.0019 -0.0019 -0.0020 -0.0015 -0.0018 -0.0013 -0.0013 -0.0010 9 -0.0010 -0.0011 -0.0012 -0.0012 -0.0012 -0.0010 -0.0012 -0.0009 -0.0009 -0.0008 10 -0.0005 -0.0005 -0.0007 -0.0003 -0.0004 -0.0005 -0.0002 -0.0004 -0.0001 -0.0003 11 0.0000 0.0001 0.0001 0.0001 0.0004 0.0001 0.0000 0.0002 0.0001 -0.0001 12 0.0006 0.0009 0.0009 0.0009 0.0011 0.0010 0.0008 0.0007 0.0005 0.0006 13 0.0012 0.0015 0.0018 0.0017 0.0018 0.0018 0.0013 0.0014 0.0011 0.0011 14 0.0017 0.0020 0.0024 0.0022 0.0024 0.0024 0.0020 0.0019 0.0016 0.0014 15 0.0014 0.0018 0.0018 0.0021 0.0018 0.0018 0.0018 0.0013 0.0012 0.0011 16 0.0001 -0.0002 -0.0002 -0.0001 -0.0002 -0.0003 -0.0002 -0.0001 -0.0002 -0.0001 17 -0.0019 -0.0024 -0.0027 -0.0028 -0.0029 -0.0028 -0.0024 -0.0022 -0.0017 -0.0017 ***************************************************************************************************************************** STATISTICAL ANALYSIS OF RESIDUALS - - - EACH SPECTRUM HAS 9 DEGREES OF FREEDOM SOLN. ARITH. MEAN MEAN DEVIAT. STAND. DEV. VARIANCE SKEWNESS CURTOSIS ERROR SQ.SUM RFACTOR 1 2.00081D-03 2.00081D-03 2.13216D-03 4.54609D-06 9.79856D-01 9.80037D-01 4.09148D-05 3.59908D-03 2 9.70838D-04 9.70838D-04 1.03654D-03 1.07441D-06 9.83500D-01 9.87319D-01 9.66968D-06 1.78429D-03 3 4.40464D-04 4.40464D-04 4.89304D-04 2.39419D-07 1.07430D+00 1.21490D+00 2.15477D-06 8.61007D-04 4 -2.31706D-04 2.40770D-04 2.83136D-04 8.01661D-08 -1.18248D+00 1.51512D+00 7.21495D-07 5.11807D-04 5 -9.58399D-04 9.58399D-04 1.03079D-03 1.06253D-06 -1.00566D+00 1.04661D+00 9.56281D-06 1.97599D-03 6 -1.04122D-03 1.04122D-03 1.11646D-03 1.24649D-06 -9.94198D-01 1.01405D+00 1.12184D-05 2.21593D-03 7 -1.60659D-03 1.60659D-03 1.72941D-03 2.99087D-06 -1.00168D+00 1.03085D+00 2.69179D-05 3.53882D-03 8 -1.58264D-03 1.58264D-03 1.69773D-03 2.88227D-06 -9.94139D-01 1.01235D+00 2.59405D-05 3.60989D-03 9 -1.05540D-03 1.05540D-03 1.12511D-03 1.26587D-06 -9.78483D-01 9.73591D-01 1.13928D-05 2.50295D-03 10 -3.91814D-04 3.91814D-04 4.41788D-04 1.95177D-07 -1.10313D+00 1.29412D+00 1.75659D-06 1.04885D-03 11 1.01060D-04 1.22651D-04 1.59201D-04 2.53448D-08 1.53177D+00 3.05310D+00 2.28104D-07 4.09932D-04 12 8.06973D-04 8.06973D-04 8.75448D-04 7.66409D-07 1.02448D+00 1.09097D+00 6.89768D-06 2.47724D-03 13 1.46842D-03 1.46842D-03 1.57408D-03 2.47774D-06 9.94336D-01 1.01485D+00 2.22997D-05 5.00208D-03 14 1.98791D-03 1.98791D-03 2.12517D-03 4.51635D-06 9.85839D-01 9.92078D-01 4.06471D-05 7.85408D-03 15 1.60603D-03 1.60603D-03 1.72271D-03 2.96773D-06 9.94797D-01 1.01467D+00 2.67096D-05 9.03982D-03 16 -1.59581D-04 1.71606D-04 1.97246D-04 3.89060D-08 -1.13512D+00 1.38320D+00 3.50154D-07 1.24346D-03 17 -2.35515D-03 2.35515D-03 2.52520D-03 6.37666D-06 -9.93014D-01 1.00929D+00 5.73899D-05 1.89630D-02 ***************************************************************************************************************************** 170 -7.75523D-18 1.10633D-03 1.40653D-03 1.97834D-06 -4.48104D-03 1.86061D+00 2.94772D-04 3.18544D-03 ***************************************************************************************************************************** 1 CONCENTRATION MATRIX Q(NUMPH,NSPECIES) FREE M1 FREE M2 FREE L1 FREE L2 SOLN. 1 0.0000E-01 0.0000E-01 4.5989E-05 0.0000E-01 SOLN. 2 0.0000E-01 0.0000E-01 4.5093E-05 0.0000E-01 SOLN. 3 0.0000E-01 0.0000E-01 4.4155E-05 0.0000E-01 SOLN. 4 0.0000E-01 0.0000E-01 4.3030E-05 0.0000E-01 SOLN. 5 0.0000E-01 0.0000E-01 4.0729E-05 0.0000E-01 SOLN. 6 0.0000E-01 0.0000E-01 3.9454E-05 0.0000E-01 SOLN. 7 0.0000E-01 0.0000E-01 3.8334E-05 0.0000E-01 SOLN. 8 0.0000E-01 0.0000E-01 3.7026E-05 0.0000E-01 SOLN. 9 0.0000E-01 0.0000E-01 3.5588E-05 0.0000E-01 SOLN. 10 0.0000E-01 0.0000E-01 3.3624E-05 0.0000E-01 SOLN. 11 0.0000E-01 0.0000E-01 3.1324E-05 0.0000E-01 SOLN. 12 0.0000E-01 0.0000E-01 2.8889E-05 0.0000E-01 SOLN. 13 0.0000E-01 0.0000E-01 2.6184E-05 0.0000E-01 SOLN. 14 0.0000E-01 0.0000E-01 2.3084E-05 0.0000E-01 SOLN. 15 0.0000E-01 0.0000E-01 1.7359E-05 0.0000E-01 SOLN. 16 0.0000E-01 0.0000E-01 1.4950E-05 0.0000E-01 SOLN. 17 0.0000E-01 0.0000E-01 1.2969E-05 0.0000E-01 NSPECIES 1 SOLN. 1 4.9312E-06 SOLN. 2 5.8266E-06 SOLN. 3 6.7652E-06 SOLN. 4 7.8900E-06 SOLN. 5 1.0191E-05 SOLN. 6 1.1466E-05 SOLN. 7 1.2586E-05 SOLN. 8 1.3894E-05 SOLN. 9 1.5332E-05 SOLN. 10 1.7296E-05 SOLN. 11 1.9596E-05 SOLN. 12 2.2031E-05 SOLN. 13 2.4736E-05 SOLN. 14 2.7836E-05 SOLN. 15 3.3561E-05 SOLN. 16 3.5970E-05 SOLN. 17 3.7951E-05 MOLAR ABSORPTIVITIES OF INDIVIDUAL SPECIES CALCULATED BY PROGRAM USING MULTIPLE REGRESSION ALGORITHM. HEADING 1#REFERS TO THE SPECIES Bkp(1)H(1) HEADING 2#REFERS TO THE SPECIES Bkp WAVELENGTH 1 2 330.00 -7.8286D+02 1.0406D+04 325.00 -1.0304D+03 1.2605D+04 320.00 -1.1961D+03 1.4094D+04 315.00 -1.2513D+03 1.4738D+04 310.00 -1.2271D+03 1.4547D+04 305.00 -1.1105D+03 1.3722D+04 300.00 -9.5179D+02 1.2480D+04 295.00 -7.8065D+02 1.1087D+04 290.00 -5.8689D+02 9.7442D+03 285.00 -3.8940D+02 8.5466D+03 1Titrace Dominika Burkonova STANDARD DEVN. OF CALCULATED MOLAR ABSORPTIVITIES WAVELENGTH 1 2 330.00 1.9014D+01 1.1532D+01 325.00 2.1827D+01 1.3237D+01 320.00 2.5341D+01 1.5369D+01 315.00 2.6311D+01 1.5957D+01 310.00 2.6192D+01 1.5885D+01 305.00 2.4684D+01 1.4970D+01 300.00 2.2472D+01 1.3628D+01 295.00 1.9739D+01 1.1971D+01 290.00 1.7522D+01 1.0627D+01 285.00 1.5433D+01 9.3596D+00 1Titrace Dominika Burkonova 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 L IS USED TO REPRESENT THE SPECIES Bkp CHARACTER 1 IS USED TO REPRESENT THE SPECIES Bkp(1)H(1) 1 COMPARISON SPECTRA NUMBER 1 RESIDUAL 330.00 * SL * 1.7428D-03 325.00 * S * 1.7322D-03 320.00 * E* * 2.1633D-03 315.00 * S * 2.5631D-03 310.00 * SL * 2.2062D-03 305.00 * + + + + SL + + + + + * 2.2271D-03 300.00 * SL * 2.2127D-03 295.00 * E* * 1.7458D-03 290.00 * S * 1.8206D-03 285.00 * S * 1.5942D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 1 = 2.1322D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 330.000 0.000 0.000 100.813 0.000 -0.813 325.000 0.000 0.000 100.884 0.000 -0.884 320.000 0.000 0.000 100.918 0.000 -0.918 315.000 0.000 0.000 100.919 0.000 -0.919 310.000 0.000 0.000 100.913 0.000 -0.913 305.000 0.000 0.000 100.875 0.000 -0.875 300.000 0.000 0.000 100.824 0.000 -0.824 295.000 0.000 0.000 100.761 0.000 -0.761 290.000 0.000 0.000 100.650 0.000 -0.650 285.000 0.000 0.000 100.491 0.000 -0.491 1 COMPARISON SPECTRA NUMBER 2 RESIDUAL 330.00 * S * 8.7190D-04 325.00 * S * 1.0646D-03 320.00 * S * 1.1234D-03 315.00 * S * 1.2029D-03 310.00 * SL * 1.1134D-03 305.00 * + + + + SL + + + + + * 8.8510D-04 300.00 * SL * 1.0777D-03 295.00 * S * 8.6069D-04 290.00 * SL * 7.9766D-04 285.00 * S * 7.1103D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 2 = 1.0365D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 330.000 0.000 0.000 100.982 0.000 -0.982 325.000 0.000 0.000 101.067 0.000 -1.067 320.000 0.000 0.000 101.109 0.000 -1.109 315.000 0.000 0.000 101.109 0.000 -1.109 310.000 0.000 0.000 101.102 0.000 -1.102 305.000 0.000 0.000 101.057 0.000 -1.057 300.000 0.000 0.000 100.995 0.000 -0.995 295.000 0.000 0.000 100.918 0.000 -0.918 290.000 0.000 0.000 100.784 0.000 -0.784 285.000 0.000 0.000 100.592 0.000 -0.592 1 COMPARISON SPECTRA NUMBER 3 RESIDUAL 330.00 * S * 5.5728D-04 325.00 * S * 4.9050D-04 320.00 * S * 5.8477D-04 315.00 * S * 5.0987D-04 310.00 * SL * 6.8357D-04 305.00 * + + + + SL + + + + + * 4.2492D-04 300.00 * SL * 3.6271D-04 295.00 * S * 3.0363D-04 290.00 * S * 3.1903D-04 285.00 * S * 1.6836D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 3 = 4.8930D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 330.000 0.000 0.000 101.166 0.000 -1.166 325.000 0.000 0.000 101.268 0.000 -1.268 320.000 0.000 0.000 101.317 0.000 -1.317 315.000 0.000 0.000 101.318 0.000 -1.318 310.000 0.000 0.000 101.309 0.000 -1.309 305.000 0.000 0.000 101.256 0.000 -1.256 300.000 0.000 0.000 101.182 0.000 -1.182 295.000 0.000 0.000 101.091 0.000 -1.091 290.000 0.000 0.000 100.931 0.000 -0.931 285.000 0.000 0.000 100.703 0.000 -0.703 1 COMPARISON SPECTRA NUMBER 4 RESIDUAL 330.00 * S * 4.5320D-05 325.00 * S *-1.9260D-04 320.00 * SL *-6.6546D-05 315.00 * SL *-3.1440D-04 310.00 * S *-2.1832D-04 305.00 * + + + + SL + + + + + *-3.2117D-04 300.00 * SL *-4.6243D-04 295.00 * S *-2.1797D-04 290.00 * S *-3.3475D-04 285.00 * S *-2.3418D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 4 = 2.8314D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 330.000 0.000 0.000 101.399 0.000 -1.399 325.000 0.000 0.000 101.522 0.000 -1.522 320.000 0.000 0.000 101.581 0.000 -1.581 315.000 0.000 0.000 101.581 0.000 -1.581 310.000 0.000 0.000 101.571 0.000 -1.571 305.000 0.000 0.000 101.506 0.000 -1.506 300.000 0.000 0.000 101.418 0.000 -1.418 295.000 0.000 0.000 101.308 0.000 -1.308 290.000 0.000 0.000 101.117 0.000 -1.117 285.000 0.000 0.000 100.842 0.000 -0.842 1 COMPARISON SPECTRA NUMBER 5 RESIDUAL 330.00 * SL *-7.0095D-04 325.00 * SL *-7.8667D-04 320.00 * SL *-1.0635D-03 315.00 * SL *-1.2509D-03 310.00 * SL *-1.2595D-03 305.00 * + + + + + + + + + *-1.1148D-03 300.00 * SL *-9.8488D-04 295.00 * SL *-8.2147D-04 290.00 * SL *-7.8079D-04 285.00 * S *-8.2054D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 5 = 1.0308D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 330.000 0.000 0.000 101.918 0.000 -1.918 325.000 0.000 0.000 102.088 0.000 -2.088 320.000 0.000 0.000 102.169 0.000 -2.169 315.000 0.000 0.000 102.170 0.000 -2.170 310.000 0.000 0.000 102.156 0.000 -2.156 305.000 0.000 0.000 102.067 0.000 -2.067 300.000 0.000 0.000 101.945 0.000 -1.945 295.000 0.000 0.000 101.793 0.000 -1.793 290.000 0.000 0.000 101.530 0.000 -1.530 285.000 0.000 0.000 101.153 0.000 -1.153 1 COMPARISON SPECTRA NUMBER 6 RESIDUAL 330.00 * SL *-9.1964D-04 325.00 * SL *-9.9855D-04 320.00 * SL *-1.1780D-03 315.00 * SL *-1.1480D-03 310.00 * SL *-1.3674D-03 305.00 * + + + SL+ + + + + + *-1.2333D-03 300.00 * SL *-1.0603D-03 295.00 * SL *-1.0345D-03 290.00 * SL *-7.1799D-04 285.00 * S *-7.5461D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 6 = 1.1165D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 330.000 0.000 0.000 102.235 0.000 -2.235 325.000 0.000 0.000 102.433 0.000 -2.433 320.000 0.000 0.000 102.529 0.000 -2.529 315.000 0.000 0.000 102.530 0.000 -2.530 310.000 0.000 0.000 102.513 0.000 -2.513 305.000 0.000 0.000 102.409 0.000 -2.409 300.000 0.000 0.000 102.266 0.000 -2.266 295.000 0.000 0.000 102.089 0.000 -2.089 290.000 0.000 0.000 101.782 0.000 -1.782 285.000 0.000 0.000 101.342 0.000 -1.342 1 COMPARISON SPECTRA NUMBER 7 RESIDUAL 330.00 * SL *-1.6609D-03 325.00 * SL *-1.5602D-03 320.00 * SL *-1.9039D-03 315.00 * SL *-2.0949D-03 310.00 * SL *-1.9895D-03 305.00 * + + + SL + + + + + + *-1.7208D-03 300.00 * SL *-1.3416D-03 295.00 * SL *-1.4266D-03 290.00 * SL *-1.4620D-03 285.00 * SL *-9.0545D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 7 = 1.7294D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 330.000 0.000 0.000 102.533 0.000 -2.533 325.000 0.000 0.000 102.758 0.000 -2.758 320.000 0.000 0.000 102.866 0.000 -2.866 315.000 0.000 0.000 102.867 0.000 -2.867 310.000 0.000 0.000 102.848 0.000 -2.848 305.000 0.000 0.000 102.730 0.000 -2.730 300.000 0.000 0.000 102.568 0.000 -2.568 295.000 0.000 0.000 102.366 0.000 -2.366 290.000 0.000 0.000 102.017 0.000 -2.017 285.000 0.000 0.000 101.519 0.000 -1.519 1 COMPARISON SPECTRA NUMBER 8 RESIDUAL 330.00 * SL *-1.4054D-03 325.00 * SL *-1.6823D-03 320.00 * SL *-1.9316D-03 315.00 * S L *-1.8872D-03 310.00 * SL *-1.9517D-03 305.00 * + + + SL + + + + + + *-1.5304D-03 300.00 * T* *-1.7761D-03 295.00 * SL *-1.3169D-03 290.00 * SL *-1.3361D-03 285.00 * SL *-1.0087D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 8 = 1.6977D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 330.000 0.000 0.000 102.905 0.000 -2.905 325.000 0.000 0.000 103.164 0.000 -3.164 320.000 0.000 0.000 103.289 0.000 -3.289 315.000 0.000 0.000 103.291 0.000 -3.291 310.000 0.000 0.000 103.269 0.000 -3.269 305.000 0.000 0.000 103.132 0.000 -3.132 300.000 0.000 0.000 102.946 0.000 -2.946 295.000 0.000 0.000 102.714 0.000 -2.714 290.000 0.000 0.000 102.312 0.000 -2.312 285.000 0.000 0.000 101.739 0.000 -1.739 1 COMPARISON SPECTRA NUMBER 9 RESIDUAL 330.00 * SL *-1.0288D-03 325.00 * SL *-1.1220D-03 320.00 * SL *-1.2269D-03 315.00 * SL *-1.2363D-03 310.00 * SL *-1.1919D-03 305.00 * + + + SL + + + + + + *-1.0197D-03 300.00 * SL *-1.2025D-03 295.00 * S *-8.9958D-04 290.00 * SL *-8.5597D-04 285.00 * SL *-7.7043D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 9 = 1.1251D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 330.000 0.000 0.000 103.350 0.000 -3.350 325.000 0.000 0.000 103.650 0.000 -3.650 320.000 0.000 0.000 103.795 0.000 -3.795 315.000 0.000 0.000 103.797 0.000 -3.797 310.000 0.000 0.000 103.771 0.000 -3.771 305.000 0.000 0.000 103.613 0.000 -3.613 300.000 0.000 0.000 103.397 0.000 -3.397 295.000 0.000 0.000 103.128 0.000 -3.128 290.000 0.000 0.000 102.664 0.000 -2.664 285.000 0.000 0.000 102.002 0.000 -2.002 1 COMPARISON SPECTRA NUMBER 10 RESIDUAL 330.00 * SL *-4.9051D-04 325.00 * S L *-4.5819D-04 320.00 * SL *-6.5596D-04 315.00 * S L *-3.3478D-04 310.00 * SL *-3.7116D-04 305.00 * + + + SL + + + + + + *-5.3509D-04 300.00 * SL *-2.4044D-04 295.00 * SL *-4.1605D-04 290.00 * SL *-1.0266D-04 285.00 * SL *-3.1330D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 10 = 4.4179D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 330.000 0.000 0.000 104.026 0.000 -4.026 325.000 0.000 0.000 104.389 0.000 -4.389 320.000 0.000 0.000 104.565 0.000 -4.565 315.000 0.000 0.000 104.567 0.000 -4.567 310.000 0.000 0.000 104.536 0.000 -4.536 305.000 0.000 0.000 104.344 0.000 -4.344 300.000 0.000 0.000 104.083 0.000 -4.083 295.000 0.000 0.000 103.758 0.000 -3.758 290.000 0.000 0.000 103.197 0.000 -3.197 285.000 0.000 0.000 102.400 0.000 -2.400 1 COMPARISON SPECTRA NUMBER 11 RESIDUAL 330.00 * SL * 3.1610D-05 325.00 * SL * 9.6006D-05 320.00 * S L * 1.3375D-04 315.00 * SL * 7.7217D-05 310.00 * S L * 3.5231D-04 305.00 * + + S+L + + + + + + * 8.6147D-05 300.00 * SL * 4.4130D-05 295.00 * SL * 1.9703D-04 290.00 * SL * 1.0036D-04 285.00 * S *-1.0795D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 11 = 1.5920D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 330.000 0.000 0.000 104.939 0.000 -4.939 325.000 0.000 0.000 105.390 0.000 -5.390 320.000 0.000 0.000 105.607 0.000 -5.607 315.000 0.000 0.000 105.609 0.000 -5.609 310.000 0.000 0.000 105.571 0.000 -5.571 305.000 0.000 0.000 105.333 0.000 -5.333 300.000 0.000 0.000 105.010 0.000 -5.010 295.000 0.000 0.000 104.608 0.000 -4.608 290.000 0.000 0.000 103.916 0.000 -3.916 285.000 0.000 0.000 102.934 0.000 -2.934 1 COMPARISON SPECTRA NUMBER 12 RESIDUAL 330.00 * S L * 5.6517D-04 325.00 * ETL * 8.6997D-04 320.00 * S L * 9.3579D-04 315.00 * S L * 8.8482D-04 310.00 * S L * 1.1287D-03 305.00 * + + S L+ + + + + + + * 1.0394D-03 300.00 * S L * 8.2379D-04 295.00 * SL * 7.2575D-04 290.00 * SL * 5.1558D-04 285.00 * SL * 5.8073D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 12 = 8.7545D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 330.000 0.000 0.000 106.086 0.000 -6.086 325.000 0.000 0.000 106.648 0.000 -6.648 320.000 0.000 0.000 106.920 0.000 -6.920 315.000 0.000 0.000 106.923 0.000 -6.923 310.000 0.000 0.000 106.875 0.000 -6.875 305.000 0.000 0.000 106.578 0.000 -6.578 300.000 0.000 0.000 106.175 0.000 -6.175 295.000 0.000 0.000 105.674 0.000 -5.674 290.000 0.000 0.000 104.814 0.000 -4.814 285.000 0.000 0.000 103.600 0.000 -3.600 1 COMPARISON SPECTRA NUMBER 13 RESIDUAL 330.00 * SL * 1.2334D-03 325.00 * S L * 1.4626D-03 320.00 * S L * 1.8367D-03 315.00 * ET L * 1.6662D-03 310.00 * S L * 1.8032D-03 305.00 * + + S L + + + + + + + * 1.7580D-03 300.00 * SL * 1.3491D-03 295.00 * S L * 1.4028D-03 290.00 * SL * 1.0962D-03 285.00 * SL * 1.0759D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 13 = 1.5741D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 330.000 0.000 0.000 107.651 0.000 -7.651 325.000 0.000 0.000 108.369 0.000 -8.369 320.000 0.000 0.000 108.716 0.000 -8.716 315.000 0.000 0.000 108.720 0.000 -8.720 310.000 0.000 0.000 108.659 0.000 -8.659 305.000 0.000 0.000 108.279 0.000 -8.279 300.000 0.000 0.000 107.764 0.000 -7.764 295.000 0.000 0.000 107.126 0.000 -7.126 290.000 0.000 0.000 106.033 0.000 -6.033 285.000 0.000 0.000 104.498 0.000 -4.498 1 COMPARISON SPECTRA NUMBER 14 RESIDUAL 330.00 * ETL * 1.6673D-03 325.00 * S L * 1.9859D-03 320.00 * S L * 2.3622D-03 315.00 * S L * 2.2147D-03 310.00 * ET L * 2.4042D-03 305.00 * + + L + + + + + + + * 2.3563D-03 300.00 * S L * 1.9763D-03 295.00 * SL * 1.9326D-03 290.00 * SL * 1.6053D-03 285.00 * SL * 1.3743D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 14 = 2.1252D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 330.000 0.000 0.000 109.977 0.000 -9.977 325.000 0.000 0.000 110.935 0.000 -10.935 320.000 0.000 0.000 111.400 0.000 -11.400 315.000 0.000 0.000 111.405 0.000 -11.405 310.000 0.000 0.000 111.324 0.000 -11.324 305.000 0.000 0.000 110.815 0.000 -10.815 300.000 0.000 0.000 110.128 0.000 -10.128 295.000 0.000 0.000 109.278 0.000 -9.278 290.000 0.000 0.000 107.832 0.000 -7.832 285.000 0.000 0.000 105.814 0.000 -5.814 1 COMPARISON SPECTRA NUMBER 15 RESIDUAL 330.00 * S L * 1.3662D-03 325.00 * S L * 1.7566D-03 320.00 * S L * 1.8149D-03 315.00 * S L * 2.0820D-03 310.00 * S L * 1.7648D-03 305.00 * + S L + + + + + + + + * 1.8244D-03 300.00 * S L * 1.7834D-03 295.00 * S L * 1.3278D-03 290.00 * S L * 1.2148D-03 285.00 * SL * 1.1253D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 15 = 1.7227D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 330.000 0.000 0.000 117.020 0.000 -17.020 325.000 0.000 0.000 118.770 0.000 -18.770 320.000 0.000 0.000 119.627 0.000 -19.627 315.000 0.000 0.000 119.637 0.000 -19.637 310.000 0.000 0.000 119.486 0.000 -19.486 305.000 0.000 0.000 118.549 0.000 -18.549 300.000 0.000 0.000 117.294 0.000 -17.294 295.000 0.000 0.000 115.757 0.000 -15.757 290.000 0.000 0.000 113.179 0.000 -13.179 285.000 0.000 0.000 109.660 0.000 -9.660 1 COMPARISON SPECTRA NUMBER 16 RESIDUAL 330.00 * S L * 6.0123D-05 325.00 * S L *-2.3653D-04 320.00 * S L *-2.3026D-04 315.00 * S L *-1.2114D-04 310.00 * S L *-2.4358D-04 305.00 * + S L + + + + + + + + *-2.9167D-04 300.00 * S L *-1.6076D-04 295.00 * S L *-1.4363D-04 290.00 * SL *-1.6870D-04 285.00 * SL *-5.9656D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 16 = 1.9725D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 330.000 0.000 0.000 122.101 0.000 -22.101 325.000 0.000 0.000 124.483 0.000 -24.483 320.000 0.000 0.000 125.658 0.000 -25.658 315.000 0.000 0.000 125.671 0.000 -25.671 310.000 0.000 0.000 125.464 0.000 -25.464 305.000 0.000 0.000 124.181 0.000 -24.181 300.000 0.000 0.000 122.473 0.000 -22.473 295.000 0.000 0.000 120.396 0.000 -20.396 290.000 0.000 0.000 116.948 0.000 -16.948 285.000 0.000 0.000 112.312 0.000 -12.312 1 COMPARISON SPECTRA NUMBER 17 RESIDUAL 330.00 * S L *-1.9350D-03 325.00 * S L *-2.4214D-03 320.00 * S L *-2.6982D-03 315.00 * S L *-2.8132D-03 310.00 * S L *-2.8635D-03 305.00 * T+ L + + + + + + + + *-2.8344D-03 300.00 * S L *-2.4008D-03 295.00 * S L *-2.2194D-03 290.00 * S L *-1.7107D-03 285.00 * SL *-1.6550D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 17 = 2.5252D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 330.000 0.000 0.000 128.228 0.000 -28.228 325.000 0.000 0.000 131.440 0.000 -31.440 320.000 0.000 0.000 133.037 0.000 -33.037 315.000 0.000 0.000 133.055 0.000 -33.055 310.000 0.000 0.000 132.773 0.000 -32.773 305.000 0.000 0.000 131.030 0.000 -31.030 300.000 0.000 0.000 128.727 0.000 -28.727 295.000 0.000 0.000 125.950 0.000 -25.950 290.000 0.000 0.000 121.395 0.000 -21.395 285.000 0.000 0.000 115.384 0.000 -15.384