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 Tomáš Syrový METAL1 METAL2 LIGAND1 LIGAND2 PROTON HYDROXO ******** ******** ********* ********* ******** ********* ABSENT ABSENT Myna ABSENT H ABSENT SPECIES FORMULA LOG BETA F OR V MOL.ABS. 1 Myna(1)H(1)................... 8.0000 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... Myna 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 368.0 TO 305.0 AT -7.0 INTERVALS ABSORBANCE MATRIX FOR 20 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 0.1503 0.2919 0.4564 0.5776 0.6077 0.5525 0.4437 0.3217 0.2143 0.1340 2 0.1497 0.2913 0.4549 0.5755 0.6052 0.5505 0.4420 0.3208 0.2145 0.1350 3 0.1485 0.2892 0.4516 0.5713 0.6008 0.5465 0.4390 0.3197 0.2153 0.1371 4 0.1476 0.2861 0.4470 0.5653 0.5946 0.5410 0.4349 0.3179 0.2165 0.1399 5 0.1455 0.2821 0.4404 0.5571 0.5858 0.5331 0.4291 0.3155 0.2176 0.1430 6 0.1418 0.2750 0.4291 0.5421 0.5703 0.5189 0.4189 0.3110 0.2196 0.1491 7 0.1329 0.2574 0.4013 0.5076 0.5340 0.4864 0.3949 0.3001 0.2242 0.1631 8 0.1257 0.2433 0.3794 0.4791 0.5046 0.4600 0.3755 0.2918 0.2281 0.1748 9 0.1042 0.2005 0.3121 0.3941 0.4150 0.3800 0.3166 0.2652 0.2399 0.2095 10 0.0851 0.1626 0.2524 0.3185 0.3353 0.3088 0.2638 0.2416 0.2501 0.2405 11 0.0754 0.1431 0.2222 0.2801 0.2952 0.2727 0.2375 0.2300 0.2556 0.2568 12 0.0641 0.1202 0.1853 0.2328 0.2460 0.2286 0.2053 0.2166 0.2632 0.2767 13 0.0469 0.0863 0.1322 0.1665 0.1758 0.1657 0.1584 0.1946 0.2707 0.3027 14 0.0422 0.0770 0.1176 0.1474 0.1563 0.1481 0.1455 0.1886 0.2731 0.3101 15 0.0340 0.0610 0.0926 0.1157 0.1226 0.1182 0.1233 0.1787 0.2773 0.3230 16 0.0300 0.0521 0.0783 0.0982 0.1039 0.1014 0.1108 0.1730 0.2800 0.3304 17 0.0244 0.0419 0.0623 0.0776 0.0826 0.0821 0.0967 0.1668 0.2825 0.3384 18 0.0199 0.0329 0.0482 0.0597 0.0642 0.0657 0.0846 0.1614 0.2851 0.3459 19 0.0166 0.0267 0.0384 0.0473 0.0509 0.0537 0.0756 0.1573 0.2864 0.3507 20 0.0129 0.0187 0.0259 0.0317 0.0343 0.0392 0.0650 0.1527 0.2886 0.3572 TRACE= 0.854004 FOR SECOND MOMENT OF ABSORBANCE MATRIX (SQUARE MATRIX) OF N= 10 COLUMNS AND 20 ROWS I(RANK) EIGENVALUE SUM OF EIGENV. TRACE MINUS SUM OF E. DEGREE OF FR. RESID.STAND.DEV. 1 0.791805 0.791805 0.062200 9 0.083133 2 0.062199 0.854004 0.000000 8 0.000155 3 0.000000 0.854004 0.000000 7 0.000121 4 0.000000 0.854004 0.000000 6 0.000098 5 0.000000 0.854004 0.000000 5 0.000094 6 0.000000 0.854004 0.000000 4 0.000091 7 0.000000 0.854004 0.000000 3 0.000089 8 0.000000 0.854004 0.000000 2 0.000088 9 0.000000 0.854004 0.000000 1 0.000087 SEARCH OF FATAL ABSORBANCE VALUES AND FOLLOWING CORRECTIONS SOL. WAVELENGTH AND CORRECTION 12 4 0.001 8 -0.001 TRACE= 0.854004 FOR SECOND MOMENT OF ABSORBANCE MATRIX (SQUARE MATRIX) OF N= 10 COLUMNS AND 20 ROWS I(RANK) EIGENVALUE SUM OF EIGENV. TRACE MINUS SUM OF E. DEGREE OF FR. RESID.STAND.DEV. 1 0.791808 0.791808 0.062195 9 0.083130 2 0.062195 0.854004 0.000000 8 0.000140 3 0.000000 0.854004 0.000000 7 0.000114 4 0.000000 0.854004 0.000000 6 0.000103 5 0.000000 0.854004 0.000000 5 0.000097 6 0.000000 0.854004 0.000000 4 0.000091 7 0.000000 0.854004 0.000000 3 0.000085 8 0.000000 0.854004 0.000000 2 0.000079 9 0.000000 0.854004 0.000000 1 0.000077 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 8.0800D-05 0.0000D-01 10.171 1.000 0.00 0.00 0.00 0.00 0.00********** 2 0.0000D-01 0.0000D-01 8.0800D-05 0.0000D-01 10.062 1.000 0.00 0.00 0.00 0.00 0.00********** 3 0.0000D-01 0.0000D-01 8.0800D-05 0.0000D-01 9.899 1.000 0.00 0.00 0.00 0.00 0.00********** 4 0.0000D-01 0.0000D-01 8.0800D-05 0.0000D-01 9.717 1.000 0.00 0.00 0.00 0.00 0.00********** 5 0.0000D-01 0.0000D-01 8.0800D-05 0.0000D-01 9.563 1.000 0.00 0.00 0.00 0.00 0.00********** 6 0.0000D-01 0.0000D-01 8.0800D-05 0.0000D-01 9.360 1.000 0.00 0.00 0.00 0.00 0.00********** 7 0.0000D-01 0.0000D-01 8.0800D-05 0.0000D-01 9.069 1.000 0.00 0.00 0.00 0.00 0.00********** 8 0.0000D-01 0.0000D-01 8.0800D-05 0.0000D-01 8.900 1.000 0.00 0.00 0.00 0.00 0.00********** 9 0.0000D-01 0.0000D-01 8.0800D-05 0.0000D-01 8.544 1.000 0.00 0.00 0.00 0.00 0.00********** 10 0.0000D-01 0.0000D-01 8.0800D-05 0.0000D-01 8.291 1.000 0.00 0.00 0.00 0.00 0.00********** 11 0.0000D-01 0.0000D-01 8.0800D-05 0.0000D-01 8.169 1.000 0.00 0.00 0.00 0.00 0.00********** 12 0.0000D-01 0.0000D-01 8.0800D-05 0.0000D-01 8.015 1.000 0.00 0.00 0.00 0.00 0.00********** 13 0.0000D-01 0.0000D-01 8.0800D-05 0.0000D-01 7.781 1.000 0.00 0.00 0.00 0.00 0.00********** 14 0.0000D-01 0.0000D-01 8.0800D-05 0.0000D-01 7.700 1.000 0.00 0.00 0.00 0.00 0.00********** 15 0.0000D-01 0.0000D-01 8.0800D-05 0.0000D-01 7.553 1.000 0.00 0.00 0.00 0.00 0.00********** 16 0.0000D-01 0.0000D-01 8.0800D-05 0.0000D-01 7.452 1.000 0.00 0.00 0.00 0.00 0.00********** 17 0.0000D-01 0.0000D-01 8.0800D-05 0.0000D-01 7.321 1.000 0.00 0.00 0.00 0.00 0.00********** 18 0.0000D-01 0.0000D-01 8.0800D-05 0.0000D-01 7.169 1.000 0.00 0.00 0.00 0.00 0.00********** 19 0.0000D-01 0.0000D-01 8.0800D-05 0.0000D-01 7.030 1.000 0.00 0.00 0.00 0.00 0.00********** 20 0.0000D-01 0.0000D-01 8.0800D-05 0.0000D-01 6.763 1.000 0.00 0.00 0.00 0.00 0.00********** INTERMEDIATE CALCULATIONS COEFFICIENT MATRIX CC = 0.979026D+00 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.212784D+00 DE = -0.675264D-01 BC(INVERT) = 0.102142D+01 CORRELATION MATRIX 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA WITH THE INPUT#CONSTANTS IS 1.6495D-02 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.5845D-03 1 8.2173 0.0016 SHIFT= 0.2173 1 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.937398D+00 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.934439D-02 DE = -0.623972D-01 BC(INVERT) = 0.106678D+01 CORRELATION MATRIX 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.4071D-03 1 8.2273 0.0015 SHIFT= 0.0100 2 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.934882D+00 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.185840D-03 DE = -0.621271D-01 BC(INVERT) = 0.106965D+01 CORRELATION MATRIX 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.4070D-03 1 8.2275 0.0015 SHIFT= 0.0002 3 CYCLE(S) CALCULATED *** CONVERGENCE ACHIEVED IN 3 CYCLES *** ***************************************************************************************************************************** ABSORBANCE MATRIX FOR 20 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 0.1503 0.2919 0.4564 0.5776 0.6077 0.5525 0.4437 0.3217 0.2143 0.1340 2 0.1497 0.2913 0.4549 0.5755 0.6052 0.5505 0.4420 0.3208 0.2145 0.1350 3 0.1485 0.2892 0.4516 0.5713 0.6008 0.5465 0.4390 0.3197 0.2153 0.1371 4 0.1476 0.2861 0.4470 0.5653 0.5946 0.5410 0.4349 0.3179 0.2165 0.1399 5 0.1455 0.2821 0.4404 0.5571 0.5858 0.5331 0.4291 0.3155 0.2176 0.1430 6 0.1418 0.2750 0.4291 0.5421 0.5703 0.5189 0.4189 0.3110 0.2196 0.1491 7 0.1329 0.2574 0.4013 0.5076 0.5340 0.4864 0.3949 0.3001 0.2242 0.1631 8 0.1257 0.2433 0.3794 0.4791 0.5046 0.4600 0.3755 0.2918 0.2281 0.1748 9 0.1042 0.2005 0.3121 0.3941 0.4150 0.3800 0.3166 0.2652 0.2399 0.2095 10 0.0851 0.1626 0.2524 0.3185 0.3353 0.3088 0.2638 0.2416 0.2501 0.2405 11 0.0754 0.1431 0.2222 0.2801 0.2952 0.2727 0.2375 0.2300 0.2556 0.2568 12 0.0641 0.1202 0.1853 0.2333 0.2460 0.2286 0.2053 0.2160 0.2632 0.2767 13 0.0469 0.0863 0.1322 0.1665 0.1758 0.1657 0.1584 0.1946 0.2707 0.3027 14 0.0422 0.0770 0.1176 0.1474 0.1563 0.1481 0.1455 0.1886 0.2731 0.3101 15 0.0340 0.0610 0.0926 0.1157 0.1226 0.1182 0.1233 0.1787 0.2773 0.3230 16 0.0300 0.0521 0.0783 0.0982 0.1039 0.1014 0.1108 0.1730 0.2800 0.3304 17 0.0244 0.0419 0.0623 0.0776 0.0826 0.0821 0.0967 0.1668 0.2825 0.3384 18 0.0199 0.0329 0.0482 0.0597 0.0642 0.0657 0.0846 0.1614 0.2851 0.3459 19 0.0166 0.0267 0.0384 0.0473 0.0509 0.0537 0.0756 0.1573 0.2864 0.3507 20 0.0129 0.0187 0.0259 0.0317 0.0343 0.0392 0.0650 0.1527 0.2886 0.3572 ***************************************************************************************************************************** RESIDUAL MATRIX FOR 20 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 -0.0003 -0.0006 -0.0013 -0.0021 -0.0023 -0.0021 -0.0016 -0.0005 0.0007 0.0014 2 -0.0002 -0.0008 -0.0013 -0.0018 -0.0018 -0.0017 -0.0011 -0.0002 0.0008 0.0012 3 0.0000 -0.0006 -0.0008 -0.0013 -0.0012 -0.0011 -0.0007 -0.0002 0.0004 0.0006 4 -0.0005 -0.0005 -0.0010 -0.0012 -0.0012 -0.0012 -0.0008 -0.0002 0.0000 0.0002 5 -0.0002 -0.0001 0.0000 -0.0002 -0.0001 -0.0001 0.0001 -0.0001 -0.0001 0.0001 6 0.0000 0.0000 0.0003 0.0009 0.0009 0.0010 0.0007 0.0002 -0.0002 -0.0003 7 0.0007 0.0014 0.0025 0.0030 0.0032 0.0030 0.0021 0.0010 -0.0004 -0.0012 8 0.0008 0.0015 0.0023 0.0034 0.0032 0.0030 0.0022 0.0006 -0.0005 -0.0014 9 0.0008 0.0017 0.0025 0.0034 0.0035 0.0031 0.0020 0.0009 -0.0007 -0.0014 10 0.0002 0.0003 0.0005 0.0008 0.0010 0.0007 0.0006 0.0002 -0.0002 -0.0004 11 0.0000 -0.0001 -0.0006 -0.0005 -0.0006 -0.0006 -0.0006 -0.0005 -0.0003 -0.0005 12 -0.0010 -0.0017 -0.0023 -0.0027 -0.0027 -0.0024 -0.0023 -0.0016 -0.0013 -0.0005 13 -0.0005 -0.0008 -0.0013 -0.0019 -0.0018 -0.0017 -0.0012 -0.0007 0.0002 0.0006 14 -0.0007 -0.0013 -0.0021 -0.0024 -0.0029 -0.0024 -0.0019 -0.0007 0.0005 0.0011 15 -0.0002 -0.0007 -0.0013 -0.0015 -0.0015 -0.0014 -0.0010 -0.0004 0.0004 0.0008 16 -0.0007 -0.0007 -0.0009 -0.0015 -0.0012 -0.0012 -0.0007 -0.0001 0.0001 0.0006 17 0.0002 0.0001 0.0002 0.0002 0.0002 0.0004 0.0004 0.0002 0.0002 0.0003 18 0.0003 0.0006 0.0009 0.0011 0.0009 0.0008 0.0006 0.0003 0.0000 -0.0003 19 0.0007 0.0009 0.0015 0.0018 0.0018 0.0017 0.0015 0.0008 0.0002 -0.0003 20 0.0006 0.0014 0.0021 0.0024 0.0027 0.0022 0.0017 0.0008 0.0000 -0.0007 ***************************************************************************************************************************** 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 -8.73410D-04 1.29386D-03 1.54922D-03 2.40009D-06 -1.02731D+00 1.57082D+00 2.16008D-05 3.57670D-03 2 -6.99579D-04 1.09846D-03 1.29967D-03 1.68914D-06 -9.45442D-01 1.44726D+00 1.52022D-05 3.01057D-03 3 -4.87829D-04 6.85247D-04 8.39007D-04 7.03933D-07 -1.15475D+00 1.65709D+00 6.33540D-06 1.95606D-03 4 -6.34848D-04 6.88391D-04 8.56032D-04 7.32792D-07 -1.24645D+00 1.65032D+00 6.59512D-06 2.01400D-03 5 -8.40279D-05 1.12317D-04 1.38865D-04 1.92836D-08 -1.33148D+00 2.18445D+00 1.73552D-07 3.31012D-04 6 3.40983D-04 4.49165D-04 6.02268D-04 3.62727D-07 1.33662D+00 2.01090D+00 3.26454D-06 1.46994D-03 7 1.53314D-03 1.84188D-03 2.19943D-03 4.83750D-06 1.17374D+00 1.53970D+00 4.35375D-05 5.68479D-03 8 1.52726D-03 1.89351D-03 2.27613D-03 5.18075D-06 1.17635D+00 1.60163D+00 4.66267D-05 6.17342D-03 9 1.58473D-03 1.99705D-03 2.36559D-03 5.59603D-06 1.16163D+00 1.56816D+00 5.03643D-05 7.51249D-03 10 3.80261D-04 5.05457D-04 5.98492D-04 3.58193D-07 1.16104D+00 1.71197D+00 3.22374D-06 2.21847D-03 11 -4.25256D-04 4.28633D-04 5.00456D-04 2.50457D-07 -1.08253D+00 1.18526D+00 2.25411D-06 2.01328D-03 12 -1.84493D-03 1.84493D-03 2.08470D-03 4.34597D-06 -1.09089D+00 1.23897D+00 3.91137D-05 9.27393D-03 13 -9.05939D-04 1.07064D-03 1.27495D-03 1.62549D-06 -1.19621D+00 1.58660D+00 1.46294D-05 6.54967D-03 14 -1.29853D-03 1.62274D-03 1.91086D-03 3.65139D-06 -1.14710D+00 1.52068D+00 3.28625D-05 1.01799D-02 15 -6.80153D-04 9.29824D-04 1.09132D-03 1.19097D-06 -1.05827D+00 1.43743D+00 1.07188D-05 6.14131D-03 16 -6.17410D-04 7.70288D-04 9.24121D-04 8.53999D-07 -1.14948D+00 1.59691D+00 7.68599D-06 5.33346D-03 17 2.53725D-04 2.53725D-04 2.77814D-04 7.71805D-08 1.06027D+00 1.20108D+00 6.94624D-07 1.64308D-03 18 5.26454D-04 5.97801D-04 7.14656D-04 5.10734D-07 1.18333D+00 1.55523D+00 4.59660D-06 4.28827D-03 19 1.07621D-03 1.12672D-03 1.34433D-03 1.80722D-06 1.18094D+00 1.46394D+00 1.62650D-05 8.13717D-03 20 1.32914D-03 1.46085D-03 1.78325D-03 3.17997D-06 1.20407D+00 1.55322D+00 2.86198D-05 1.08451D-02 ***************************************************************************************************************************** 200 -1.03650D-17 1.03358D-03 1.40701D-03 1.97969D-06 4.02214D-01 2.76522D+00 3.54364D-04 4.52281D-03 ***************************************************************************************************************************** 1 CONCENTRATION MATRIX Q(NUMPH,NSPECIES) FREE M1 FREE M2 FREE L1 FREE L2 SOLN. 1 0.0000E-01 0.0000E-01 7.9890E-05 0.0000E-01 SOLN. 2 0.0000E-01 0.0000E-01 7.9634E-05 0.0000E-01 SOLN. 3 0.0000E-01 0.0000E-01 7.9114E-05 0.0000E-01 SOLN. 4 0.0000E-01 0.0000E-01 7.8264E-05 0.0000E-01 SOLN. 5 0.0000E-01 0.0000E-01 7.7233E-05 0.0000E-01 SOLN. 6 0.0000E-01 0.0000E-01 7.5253E-05 0.0000E-01 SOLN. 7 0.0000E-01 0.0000E-01 7.0626E-05 0.0000E-01 SOLN. 8 0.0000E-01 0.0000E-01 6.6635E-05 0.0000E-01 SOLN. 9 0.0000E-01 0.0000E-01 5.4502E-05 0.0000E-01 SOLN. 10 0.0000E-01 0.0000E-01 4.3348E-05 0.0000E-01 SOLN. 11 0.0000E-01 0.0000E-01 3.7683E-05 0.0000E-01 SOLN. 12 0.0000E-01 0.0000E-01 3.0708E-05 0.0000E-01 SOLN. 13 0.0000E-01 0.0000E-01 2.1287E-05 0.0000E-01 SOLN. 14 0.0000E-01 0.0000E-01 1.8494E-05 0.0000E-01 SOLN. 15 0.0000E-01 0.0000E-01 1.4111E-05 0.0000E-01 SOLN. 16 0.0000E-01 0.0000E-01 1.1603E-05 0.0000E-01 SOLN. 17 0.0000E-01 0.0000E-01 8.9151E-06 0.0000E-01 SOLN. 18 0.0000E-01 0.0000E-01 6.4940E-06 0.0000E-01 SOLN. 19 0.0000E-01 0.0000E-01 4.8215E-06 0.0000E-01 SOLN. 20 0.0000E-01 0.0000E-01 2.6807E-06 0.0000E-01 NSPECIES 1 SOLN. 1 9.0992E-07 SOLN. 2 1.1658E-06 SOLN. 3 1.6856E-06 SOLN. 4 2.5356E-06 SOLN. 5 3.5671E-06 SOLN. 6 5.5467E-06 SOLN. 7 1.0174E-05 SOLN. 8 1.4165E-05 SOLN. 9 2.6298E-05 SOLN. 10 3.7452E-05 SOLN. 11 4.3117E-05 SOLN. 12 5.0092E-05 SOLN. 13 5.9513E-05 SOLN. 14 6.2306E-05 SOLN. 15 6.6689E-05 SOLN. 16 6.9197E-05 SOLN. 17 7.1885E-05 SOLN. 18 7.4306E-05 SOLN. 19 7.5979E-05 SOLN. 20 7.8119E-05 MOLAR ABSORPTIVITIES OF INDIVIDUAL SPECIES CALCULATED BY PROGRAM USING MULTIPLE REGRESSION ALGORITHM. HEADING 1#REFERS TO THE SPECIES Myna(1)H(1) HEADING 2#REFERS TO THE SPECIES Myna WAVELENGTH 1 2 368.00 1.0896D+02 1.8755D+03 361.00 1.3218D+02 3.6453D+03 354.00 1.6357D+02 5.6939D+03 347.00 1.8960D+02 7.2016D+03 340.00 2.1350D+02 7.5746D+03 333.00 2.9341D+02 6.8872D+03 326.00 6.6425D+02 5.5261D+03 319.00 1.8276D+03 3.9997D+03 312.00 3.6043D+03 2.6502D+03 305.00 4.5075D+03 1.6441D+03 1Titrace Tomáš Syrový STANDARD DEVN. OF CALCULATED MOLAR ABSORPTIVITIES WAVELENGTH 1 2 368.00 2.7612D+00 2.5344D+00 361.00 4.8760D+00 4.4754D+00 354.00 7.7050D+00 7.0719D+00 347.00 1.0044D+01 9.2183D+00 340.00 1.0288D+01 9.4426D+00 333.00 9.3895D+00 8.6180D+00 326.00 7.0072D+00 6.4314D+00 319.00 3.3101D+00 3.0381D+00 312.00 2.4759D+00 2.2725D+00 305.00 4.1594D+00 3.8177D+00 1Titrace Tomáš Syrový 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 Myna CHARACTER 1 IS USED TO REPRESENT THE SPECIES Myna(1)H(1) 1 COMPARISON SPECTRA NUMBER 1 RESIDUAL 368.00 * *E *-3.2884D-04 361.00 * S *-5.8380D-04 354.00 * S *-1.3158D-03 347.00 * S *-2.1003D-03 340.00 * S *-2.3438D-03 333.00 * + + + + + + + + + *-2.0544D-03 326.00 * S *-1.5990D-03 319.00 * S *-5.1037D-04 312.00 * S * 6.8510D-04 305.00 * S * 1.4172D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 1 = 1.5492D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 368.000 0.000 0.000 99.934 0.000 0.066 361.000 0.000 0.000 99.959 0.000 0.041 354.000 0.000 0.000 99.967 0.000 0.033 347.000 0.000 0.000 99.970 0.000 0.030 340.000 0.000 0.000 99.968 0.000 0.032 333.000 0.000 0.000 99.952 0.000 0.048 326.000 0.000 0.000 99.863 0.000 0.137 319.000 0.000 0.000 99.482 0.000 0.518 312.000 0.000 0.000 98.475 0.000 1.525 305.000 0.000 0.000 96.972 0.000 3.028 1 COMPARISON SPECTRA NUMBER 2 RESIDUAL 368.00 * S *-2.4430D-04 361.00 * S *-8.1652D-04 354.00 * S *-1.2668D-03 347.00 * S *-1.8097D-03 340.00 * S *-1.7842D-03 333.00 * + + + + + + + + + *-1.7413D-03 326.00 * S *-1.1260D-03 319.00 * S *-2.0150D-04 312.00 * S * 7.9282D-04 305.00 * S * 1.2016D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 2 = 1.2997D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 368.000 0.000 0.000 99.915 0.000 0.085 361.000 0.000 0.000 99.947 0.000 0.053 354.000 0.000 0.000 99.958 0.000 0.042 347.000 0.000 0.000 99.961 0.000 0.039 340.000 0.000 0.000 99.959 0.000 0.041 333.000 0.000 0.000 99.938 0.000 0.062 326.000 0.000 0.000 99.824 0.000 0.176 319.000 0.000 0.000 99.336 0.000 0.664 312.000 0.000 0.000 98.048 0.000 1.952 305.000 0.000 0.000 96.141 0.000 3.859 1 COMPARISON SPECTRA NUMBER 3 RESIDUAL 368.00 * S * 2.5764D-05 361.00 * S *-5.5605D-04 354.00 * S *-8.1267D-04 347.00 * S *-1.2685D-03 340.00 * *E *-1.2227D-03 333.00 * + + + *+ + + + + + *-1.1452D-03 326.00 * S *-6.6089D-04 319.00 * S *-1.9941D-04 312.00 * S * 4.0643D-04 305.00 * LS * 5.5490D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 3 = 8.3901D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 368.000 0.000 0.000 99.876 0.000 0.124 361.000 0.000 0.000 99.923 0.000 0.077 354.000 0.000 0.000 99.939 0.000 0.061 347.000 0.000 0.000 99.944 0.000 0.056 340.000 0.000 0.000 99.940 0.000 0.060 333.000 0.000 0.000 99.909 0.000 0.091 326.000 0.000 0.000 99.745 0.000 0.255 319.000 0.000 0.000 99.036 0.000 0.964 312.000 0.000 0.000 97.184 0.000 2.816 305.000 0.000 0.000 94.481 0.000 5.519 1 COMPARISON SPECTRA NUMBER 4 RESIDUAL 368.00 * S *-5.1705D-04 361.00 * S *-5.1228D-04 354.00 * S *-9.5823D-04 347.00 * S *-1.2021D-03 340.00 * S *-1.2195D-03 333.00 * + + + S+ + + + + + *-1.2386D-03 326.00 * S *-7.6007D-04 319.00 * LS *-2.0839D-04 312.00 * S * 2.4556D-05 305.00 * LS * 2.4316D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 4 = 8.5603D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 368.000 0.000 0.000 99.812 0.000 0.188 361.000 0.000 0.000 99.883 0.000 0.117 354.000 0.000 0.000 99.907 0.000 0.093 347.000 0.000 0.000 99.915 0.000 0.085 340.000 0.000 0.000 99.909 0.000 0.091 333.000 0.000 0.000 99.862 0.000 0.138 326.000 0.000 0.000 99.612 0.000 0.388 319.000 0.000 0.000 98.541 0.000 1.459 312.000 0.000 0.000 95.780 0.000 4.220 305.000 0.000 0.000 91.842 0.000 8.158 1 COMPARISON SPECTRA NUMBER 5 RESIDUAL 368.00 * S *-2.3058D-04 361.00 * S *-1.0577D-04 354.00 * S *-3.2668D-05 347.00 * S *-2.4932D-04 340.00 * S *-7.3135D-05 333.00 * + + + S+ + + + + + *-1.3461D-04 326.00 * S * 6.3896D-05 319.00 * LS *-6.5697D-05 312.00 * S *-8.9944D-05 305.00 *1 LS * 7.7547D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 5 = 1.3887D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 368.000 0.000 0.000 99.732 0.000 0.268 361.000 0.000 0.000 99.833 0.000 0.167 354.000 0.000 0.000 99.867 0.000 0.133 347.000 0.000 0.000 99.879 0.000 0.121 340.000 0.000 0.000 99.870 0.000 0.130 333.000 0.000 0.000 99.804 0.000 0.196 326.000 0.000 0.000 99.448 0.000 0.552 319.000 0.000 0.000 97.933 0.000 2.067 312.000 0.000 0.000 94.090 0.000 5.910 305.000 0.000 0.000 88.761 0.000 11.239 1 COMPARISON SPECTRA NUMBER 6 RESIDUAL 368.00 * S *-2.4071D-05 361.00 * S * 3.2303D-05 354.00 * S * 3.2053D-04 347.00 * S * 9.0457D-04 340.00 * S * 8.7920D-04 333.00 * + + + S + + + + + + * 9.6974D-04 326.00 * S * 6.7192D-04 319.00 * S * 1.7247D-04 312.00 *1 L S *-1.7547D-04 305.00 *1 LS *-3.4137D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 6 = 6.0227D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 368.000 0.000 0.000 99.574 0.000 0.426 361.000 0.000 0.000 99.733 0.000 0.267 354.000 0.000 0.000 99.789 0.000 0.211 347.000 0.000 0.000 99.806 0.000 0.194 340.000 0.000 0.000 99.793 0.000 0.207 333.000 0.000 0.000 99.687 0.000 0.313 326.000 0.000 0.000 99.122 0.000 0.878 319.000 0.000 0.000 96.742 0.000 3.258 312.000 0.000 0.000 90.889 0.000 9.111 305.000 0.000 0.000 83.189 0.000 16.811 1 COMPARISON SPECTRA NUMBER 7 RESIDUAL 368.00 * S * 7.0317D-04 361.00 * S * 1.3958D-03 354.00 * S * 2.5270D-03 347.00 * S * 2.9670D-03 340.00 * S * 3.1620D-03 333.00 * + + + S + + + + + + * 2.9799D-03 326.00 * *T * 2.1214D-03 319.00 *1 L S * 1.0188D-03 312.00 * 1 L S *-3.8592D-04 305.00 * 1 L S *-1.1578D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 7 = 2.1994D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 368.000 0.000 0.000 99.170 0.000 0.830 361.000 0.000 0.000 99.480 0.000 0.520 354.000 0.000 0.000 99.588 0.000 0.412 347.000 0.000 0.000 99.622 0.000 0.378 340.000 0.000 0.000 99.596 0.000 0.404 333.000 0.000 0.000 99.390 0.000 0.610 326.000 0.000 0.000 98.298 0.000 1.702 319.000 0.000 0.000 93.824 0.000 6.176 312.000 0.000 0.000 83.619 0.000 16.381 305.000 0.000 0.000 71.688 0.000 28.312 1 COMPARISON SPECTRA NUMBER 8 RESIDUAL 368.00 * S * 8.2648D-04 361.00 * S * 1.5062D-03 354.00 * S * 2.2968D-03 347.00 * S * 3.4348D-03 340.00 * S * 3.1842D-03 333.00 * + + + S + + + + + + * 3.0414D-03 326.00 * S * 2.1694D-03 319.00 *1 L S * 6.4454D-04 312.00 * 1 L S *-4.6056D-04 305.00 * 1 L S *-1.3707D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 8 = 2.2761D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 368.000 0.000 0.000 98.780 0.000 1.220 361.000 0.000 0.000 99.235 0.000 0.765 354.000 0.000 0.000 99.393 0.000 0.607 347.000 0.000 0.000 99.443 0.000 0.557 340.000 0.000 0.000 99.404 0.000 0.596 333.000 0.000 0.000 99.103 0.000 0.897 326.000 0.000 0.000 97.508 0.000 2.492 319.000 0.000 0.000 91.146 0.000 8.854 312.000 0.000 0.000 77.574 0.000 22.426 305.000 0.000 0.000 63.179 0.000 36.821 1 COMPARISON SPECTRA NUMBER 9 RESIDUAL 368.00 * S * 8.3696D-04 361.00 * S * 1.6543D-03 354.00 * *T * 2.5028D-03 347.00 * *T * 3.3926D-03 340.00 * S * 3.4626D-03 333.00 * + + *T + + + + + + + * 3.1343D-03 326.00 *1 LS * 2.0457D-03 319.00 * 1 L S * 8.7984D-04 312.00 * 1 L S *-6.7245D-04 305.00 * L 1 S *-1.3891D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 9 = 2.3656D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 368.000 0.000 0.000 97.273 0.000 2.727 361.000 0.000 0.000 98.280 0.000 1.720 354.000 0.000 0.000 98.633 0.000 1.367 347.000 0.000 0.000 98.746 0.000 1.254 340.000 0.000 0.000 98.658 0.000 1.342 333.000 0.000 0.000 97.986 0.000 2.014 326.000 0.000 0.000 94.518 0.000 5.482 319.000 0.000 0.000 81.935 0.000 18.065 312.000 0.000 0.000 60.379 0.000 39.621 305.000 0.000 0.000 43.050 0.000 56.950 1 COMPARISON SPECTRA NUMBER 10 RESIDUAL 368.00 * LS * 2.3706D-04 361.00 * S * 3.1953D-04 354.00 * S * 5.2469D-04 347.00 * LS * 8.0295D-04 340.00 * S * 1.0187D-03 333.00 * + +LS + + + + + + + * 7.0730D-04 326.00 *1 L S * 5.7362D-04 319.00 * 1 L S * 2.4473D-04 312.00 * L1 S *-2.0694D-04 305.00 * L 1 S *-4.1905D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 10 = 5.9849D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 368.000 0.000 0.000 95.220 0.000 4.780 361.000 0.000 0.000 96.962 0.000 3.038 354.000 0.000 0.000 97.578 0.000 2.422 347.000 0.000 0.000 97.776 0.000 2.224 340.000 0.000 0.000 97.623 0.000 2.377 333.000 0.000 0.000 96.450 0.000 3.550 326.000 0.000 0.000 90.592 0.000 9.408 319.000 0.000 0.000 71.695 0.000 28.305 312.000 0.000 0.000 45.976 0.000 54.024 305.000 0.000 0.000 29.685 0.000 70.315 1 COMPARISON SPECTRA NUMBER 11 RESIDUAL 368.00 * S * 1.6885D-05 361.00 * S *-6.8946D-05 354.00 * LS *-5.8201D-04 347.00 * LS *-5.3312D-04 340.00 * LS *-5.7198D-04 333.00 * + *+ + + + + + + + *-5.5725D-04 326.00 * 1 L S *-5.7470D-04 319.00 * 1 L S *-5.0088D-04 312.00 * L 1 S *-3.4134D-04 305.00 * L 1 S *-5.3922D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 11 = 5.0046D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 368.000 0.000 0.000 93.767 0.000 6.233 361.000 0.000 0.000 96.016 0.000 3.984 354.000 0.000 0.000 96.818 0.000 3.182 347.000 0.000 0.000 97.076 0.000 2.924 340.000 0.000 0.000 96.876 0.000 3.124 333.000 0.000 0.000 95.352 0.000 4.648 326.000 0.000 0.000 87.909 0.000 12.091 319.000 0.000 0.000 65.666 0.000 34.334 312.000 0.000 0.000 39.122 0.000 60.878 305.000 0.000 0.000 24.172 0.000 75.828 1 COMPARISON SPECTRA NUMBER 12 RESIDUAL 368.00 * S *-1.0201D-03 361.00 * S *-1.6845D-03 354.00 * LS *-2.2791D-03 347.00 * *E *-2.6625D-03 340.00 * *E *-2.6569D-03 333.00 *1 + LS + + + + + + + + *-2.4466D-03 326.00 * 1 L TE *-2.3153D-03 319.00 * 1 L S *-1.6128D-03 312.00 * L 1 S *-1.3195D-03 305.00 * L 1 S *-4.5198D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 12 = 2.0847D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 368.000 0.000 0.000 91.343 0.000 8.657 361.000 0.000 0.000 94.416 0.000 5.584 354.000 0.000 0.000 95.524 0.000 4.476 347.000 0.000 0.000 95.882 0.000 4.118 340.000 0.000 0.000 95.604 0.000 4.396 333.000 0.000 0.000 93.502 0.000 6.498 326.000 0.000 0.000 83.607 0.000 16.393 319.000 0.000 0.000 57.294 0.000 42.706 312.000 0.000 0.000 31.071 0.000 68.929 305.000 0.000 0.000 18.274 0.000 81.726 1 COMPARISON SPECTRA NUMBER 13 RESIDUAL 368.00 * LS *-5.0495D-04 361.00 * LS *-7.9648D-04 354.00 * LS *-1.3085D-03 347.00 * LS *-1.9075D-03 340.00 * LS *-1.8165D-03 333.00 *1 + S + + + + + + + + *-1.6696D-03 326.00 * 1 L S *-1.2052D-03 319.00 * L1 S *-6.7417D-04 312.00 * L 1 S * 2.4455D-04 305.00 * L 1 S * 5.7898D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 13 = 1.2749D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 368.000 0.000 0.000 86.027 0.000 13.973 361.000 0.000 0.000 90.795 0.000 9.205 354.000 0.000 0.000 92.566 0.000 7.434 347.000 0.000 0.000 93.144 0.000 6.856 340.000 0.000 0.000 92.695 0.000 7.305 333.000 0.000 0.000 89.357 0.000 10.643 326.000 0.000 0.000 74.847 0.000 25.153 319.000 0.000 0.000 43.907 0.000 56.093 312.000 0.000 0.000 20.823 0.000 79.177 305.000 0.000 0.000 11.541 0.000 88.459 1 COMPARISON SPECTRA NUMBER 14 RESIDUAL 368.00 * LS *-7.3454D-04 361.00 * LS *-1.3490D-03 354.00 * LS *-2.0886D-03 347.00 * LS *-2.4326D-03 340.00 * LS *-2.9435D-03 333.00 *1 L+ + + + + + + + + *-2.4132D-03 326.00 * 1 L S *-1.9351D-03 319.00 * L 1 S *-7.0977D-04 312.00 * L 1 S * 5.1639D-04 305.00 * L 1 S * 1.1046D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 14 = 1.9109D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 368.000 0.000 0.000 83.631 0.000 16.369 361.000 0.000 0.000 89.114 0.000 10.886 354.000 0.000 0.000 91.176 0.000 8.824 347.000 0.000 0.000 91.853 0.000 8.147 340.000 0.000 0.000 91.327 0.000 8.673 333.000 0.000 0.000 87.449 0.000 12.551 326.000 0.000 0.000 71.176 0.000 28.824 319.000 0.000 0.000 39.378 0.000 60.622 312.000 0.000 0.000 17.915 0.000 82.085 305.000 0.000 0.000 9.769 0.000 90.231 1 COMPARISON SPECTRA NUMBER 15 RESIDUAL 368.00 *LS *-2.2094D-04 361.00 * LS *-7.4220D-04 354.00 * LS *-1.3247D-03 347.00 * LS *-1.4803D-03 340.00 *1 LS *-1.4700D-03 333.00 *1 LS + + + + + + + + + *-1.4133D-03 326.00 * 1 L TE *-9.9117D-04 319.00 * L 1 S *-4.0727D-04 312.00 * L 1 S * 4.1540D-04 305.00 *L 1S * 8.3296D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 15 = 1.0913D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 368.000 0.000 0.000 78.457 0.000 21.543 361.000 0.000 0.000 85.370 0.000 14.630 354.000 0.000 0.000 88.046 0.000 11.954 347.000 0.000 0.000 88.934 0.000 11.066 340.000 0.000 0.000 88.245 0.000 11.755 333.000 0.000 0.000 83.240 0.000 16.760 326.000 0.000 0.000 63.771 0.000 36.229 319.000 0.000 0.000 31.649 0.000 68.351 312.000 0.000 0.000 13.463 0.000 86.537 305.000 0.000 0.000 7.165 0.000 92.835 1 COMPARISON SPECTRA NUMBER 16 RESIDUAL 368.00 *LS *-6.5478D-04 361.00 * S *-6.8480D-04 354.00 * LS *-8.9026D-04 347.00 * LS *-1.4852D-03 340.00 *1 LS *-1.2322D-03 333.00 *1 L S + + + + + + + + + *-1.1760D-03 326.00 * 1L S *-6.8403D-04 319.00 * L 1 S *-1.3112D-04 312.00 * L 1 S * 1.4647D-04 305.00 *L 1 S * 6.1792D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 16 = 9.2412D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 368.000 0.000 0.000 74.268 0.000 25.732 361.000 0.000 0.000 82.221 0.000 17.779 354.000 0.000 0.000 85.374 0.000 14.626 347.000 0.000 0.000 86.430 0.000 13.570 340.000 0.000 0.000 85.610 0.000 14.390 333.000 0.000 0.000 79.741 0.000 20.259 326.000 0.000 0.000 58.246 0.000 41.754 319.000 0.000 0.000 26.845 0.000 73.155 312.000 0.000 0.000 10.976 0.000 89.024 305.000 0.000 0.000 5.764 0.000 94.236 1 COMPARISON SPECTRA NUMBER 17 RESIDUAL 368.00 *S * 1.8423D-04 361.00 * LS * 1.4753D-04 354.00 * LS * 2.1437D-04 347.00 * LS * 2.4688D-04 340.00 *1 L S * 2.4786D-04 333.00 *1 L S + + + + + + + + + * 3.9846D-04 326.00 * * S * 3.5794D-04 319.00 * L 1 S * 2.3951D-04 312.00 *L 1S * 2.2688D-04 305.00 *L 1S * 2.7359D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 17 = 2.7781D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 368.000 0.000 0.000 68.099 0.000 31.901 361.000 0.000 0.000 77.377 0.000 22.623 354.000 0.000 0.000 81.193 0.000 18.807 347.000 0.000 0.000 82.489 0.000 17.511 340.000 0.000 0.000 81.481 0.000 18.519 333.000 0.000 0.000 74.432 0.000 25.568 326.000 0.000 0.000 50.781 0.000 49.219 319.000 0.000 0.000 21.347 0.000 78.653 312.000 0.000 0.000 8.357 0.000 91.643 305.000 0.000 0.000 4.328 0.000 95.672 1 COMPARISON SPECTRA NUMBER 18 RESIDUAL 368.00 *S * 3.3052D-04 361.00 *LS * 6.1864D-04 354.00 * LS * 8.8275D-04 347.00 *1 LS * 1.1476D-03 340.00 *1 LS * 8.7724D-04 333.00 *1 LS + + + + + + + + + * 7.8097D-04 326.00 * L1 S * 6.3374D-04 319.00 *L 1 S * 3.4986D-04 312.00 *L 1S *-3.4514D-05 305.00 * 1S *-3.2222D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 18 = 7.1466D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 368.000 0.000 0.000 60.069 0.000 39.931 361.000 0.000 0.000 70.677 0.000 29.323 354.000 0.000 0.000 75.262 0.000 24.738 347.000 0.000 0.000 76.850 0.000 23.150 340.000 0.000 0.000 75.614 0.000 24.386 333.000 0.000 0.000 67.229 0.000 32.771 326.000 0.000 0.000 42.098 0.000 57.902 319.000 0.000 0.000 16.055 0.000 83.945 312.000 0.000 0.000 6.038 0.000 93.962 305.000 0.000 0.000 3.089 0.000 96.911 1 COMPARISON SPECTRA NUMBER 19 RESIDUAL 368.00 *S * 7.2794D-04 361.00 **T * 8.7427D-04 354.00 * S * 1.4792D-03 347.00 *1LS * 1.8459D-03 340.00 *1LS * 1.8335D-03 333.00 *1LET + + + + + + + + + * 1.7496D-03 326.00 *L 1 S * 1.4641D-03 319.00 *L 1S * 8.3966D-04 312.00 * 1S * 2.0053D-04 305.00 * S *-2.5253D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 19 = 1.3443D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 368.000 0.000 0.000 52.205 0.000 47.795 361.000 0.000 0.000 63.638 0.000 36.362 354.000 0.000 0.000 68.838 0.000 31.162 347.000 0.000 0.000 70.678 0.000 29.322 340.000 0.000 0.000 69.244 0.000 30.756 333.000 0.000 0.000 59.832 0.000 40.168 326.000 0.000 0.000 34.552 0.000 65.448 319.000 0.000 0.000 12.194 0.000 87.806 312.000 0.000 0.000 4.458 0.000 95.542 305.000 0.000 0.000 2.262 0.000 97.738 1 COMPARISON SPECTRA NUMBER 20 RESIDUAL 368.00 * * 5.9111D-04 361.00 *S * 1.3517D-03 354.00 **T * 2.1111D-03 347.00 **S * 2.3890D-03 340.00 **S * 2.6691D-03 333.00 **ET + + + + + + + + + * 2.2286D-03 326.00 *L 1S * 1.7497D-03 319.00 * 1S * 8.3205D-04 312.00 * 1S * 2.7540D-05 305.00 * 1S *-6.5853D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 20 = 1.7832D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 368.000 0.000 0.000 37.133 0.000 62.867 361.000 0.000 0.000 48.622 0.000 51.378 354.000 0.000 0.000 54.432 0.000 45.568 347.000 0.000 0.000 56.586 0.000 43.414 340.000 0.000 0.000 54.903 0.000 45.097 333.000 0.000 0.000 44.613 0.000 55.387 326.000 0.000 0.000 22.208 0.000 77.792 319.000 0.000 0.000 6.985 0.000 93.015 312.000 0.000 0.000 2.461 0.000 97.539 305.000 0.000 0.000 1.236 0.000 98.764