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 Oxy ABSENT H ABSENT SPECIES FORMULA LOG BETA F OR V MOL.ABS. 1 Oxy(1)H(1).................... 10.9000 VARY VARY 2 Oxy(1)H(2).................... 22.4000 VARY VARY NUMBER OF METALS = 0 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... Oxy 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 315.0 TO 288.0 AT -3.0 INTERVALS ABSORBANCE MATRIX FOR 18 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 0.2568 0.3955 0.5383 0.6458 0.6967 0.6939 0.6577 0.6014 0.5373 0.4787 2 0.2479 0.3784 0.5122 0.6126 0.6593 0.6566 0.6219 0.5697 0.5106 0.4590 3 0.2399 0.3640 0.4907 0.5851 0.6287 0.6251 0.5920 0.5425 0.4884 0.4428 4 0.2285 0.3440 0.4606 0.5466 0.5855 0.5811 0.5506 0.5054 0.4570 0.4201 5 0.2139 0.3191 0.4239 0.4994 0.5328 0.5277 0.4993 0.4594 0.4194 0.3926 6 0.1928 0.2831 0.3712 0.4331 0.4588 0.4528 0.4288 0.3957 0.3666 0.3544 7 0.1593 0.2290 0.2943 0.3386 0.3548 0.3486 0.3301 0.3077 0.2951 0.3040 8 0.1509 0.2155 0.2759 0.3162 0.3304 0.3245 0.3074 0.2873 0.2788 0.2927 9 0.1409 0.2000 0.2550 0.2909 0.3038 0.2979 0.2825 0.2655 0.2612 0.2801 10 0.1288 0.1820 0.2309 0.2620 0.2732 0.2675 0.2542 0.2407 0.2414 0.2672 11 0.1182 0.1653 0.2081 0.2353 0.2442 0.2394 0.2278 0.2177 0.2236 0.2551 12 0.1049 0.1459 0.1833 0.2067 0.2147 0.2104 0.2008 0.1945 0.2055 0.2433 13 0.0920 0.1273 0.1591 0.1791 0.1852 0.1819 0.1747 0.1719 0.1881 0.2325 14 0.0775 0.1066 0.1325 0.1490 0.1543 0.1515 0.1470 0.1480 0.1703 0.2216 15 0.0629 0.0859 0.1061 0.1186 0.1231 0.1211 0.1188 0.1241 0.1519 0.2102 16 0.0507 0.0685 0.0847 0.0952 0.0992 0.0998 0.1002 0.1083 0.1381 0.2014 17 0.0430 0.0572 0.0698 0.0776 0.0803 0.0800 0.0813 0.0920 0.1281 0.1963 18 0.0314 0.0411 0.0493 0.0546 0.0564 0.0571 0.0602 0.0741 0.1148 0.1887 TRACE= 1.068488 FOR SECOND MOMENT OF ABSORBANCE MATRIX (SQUARE MATRIX) OF N= 10 COLUMNS AND 18 ROWS I(RANK) EIGENVALUE SUM OF EIGENV. TRACE MINUS SUM OF E. DEGREE OF FR. RESID.STAND.DEV. 1 1.062385 1.062385 0.006103 9 0.026040 2 0.005859 1.068244 0.000244 8 0.005519 3 0.000243 1.068488 0.000000 7 0.000227 4 0.000000 1.068488 0.000000 6 0.000138 5 0.000000 1.068488 0.000000 5 0.000116 6 0.000000 1.068488 0.000000 4 0.000115 7 0.000000 1.068488 0.000000 3 0.000112 8 0.000000 1.068488 0.000000 2 0.000110 9 0.000000 1.068488 0.000000 1 0.000107 SEARCH OF FATAL ABSORBANCE VALUES AND FOLLOWING CORRECTIONS SOL. WAVELENGTH AND CORRECTION 16 7 -0.001 8 -0.001 9 0.001 TRACE= 1.068482 FOR SECOND MOMENT OF ABSORBANCE MATRIX (SQUARE MATRIX) OF N= 10 COLUMNS AND 18 ROWS I(RANK) EIGENVALUE SUM OF EIGENV. TRACE MINUS SUM OF E. DEGREE OF FR. RESID.STAND.DEV. 1 1.062374 1.062374 0.006108 9 0.026050 2 0.005864 1.068239 0.000243 8 0.005513 3 0.000243 1.068482 0.000000 7 0.000183 4 0.000000 1.068482 0.000000 6 0.000126 5 0.000000 1.068482 0.000000 5 0.000122 6 0.000000 1.068482 0.000000 4 0.000119 7 0.000000 1.068482 0.000000 3 0.000114 8 0.000000 1.068482 0.000000 2 0.000108 9 0.000000 1.068482 0.000000 1 0.000101 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 2.0100D-04 0.0000D-01 12.041 1.000 0.00 0.00 0.00 0.00 0.00********** 2 0.0000D-01 0.0000D-01 2.0100D-04 0.0000D-01 11.962 1.000 0.00 0.00 0.00 0.00 0.00********** 3 0.0000D-01 0.0000D-01 2.0100D-04 0.0000D-01 11.890 1.000 0.00 0.00 0.00 0.00 0.00********** 4 0.0000D-01 0.0000D-01 2.0100D-04 0.0000D-01 11.791 1.000 0.00 0.00 0.00 0.00 0.00********** 5 0.0000D-01 0.0000D-01 2.0100D-04 0.0000D-01 11.663 1.000 0.00 0.00 0.00 0.00 0.00********** 6 0.0000D-01 0.0000D-01 2.0100D-04 0.0000D-01 11.476 1.000 0.00 0.00 0.00 0.00 0.00********** 7 0.0000D-01 0.0000D-01 2.0100D-04 0.0000D-01 11.173 1.000 0.00 0.00 0.00 0.00 0.00********** 8 0.0000D-01 0.0000D-01 2.0100D-04 0.0000D-01 11.096 1.000 0.00 0.00 0.00 0.00 0.00********** 9 0.0000D-01 0.0000D-01 2.0100D-04 0.0000D-01 11.008 1.000 0.00 0.00 0.00 0.00 0.00********** 10 0.0000D-01 0.0000D-01 2.0100D-04 0.0000D-01 10.901 1.000 0.00 0.00 0.00 0.00 0.00********** 11 0.0000D-01 0.0000D-01 2.0100D-04 0.0000D-01 10.793 1.000 0.00 0.00 0.00 0.00 0.00********** 12 0.0000D-01 0.0000D-01 2.0100D-04 0.0000D-01 10.680 1.000 0.00 0.00 0.00 0.00 0.00********** 13 0.0000D-01 0.0000D-01 2.0100D-04 0.0000D-01 10.560 1.000 0.00 0.00 0.00 0.00 0.00********** 14 0.0000D-01 0.0000D-01 2.0100D-04 0.0000D-01 10.421 1.000 0.00 0.00 0.00 0.00 0.00********** 15 0.0000D-01 0.0000D-01 2.0100D-04 0.0000D-01 10.267 1.000 0.00 0.00 0.00 0.00 0.00********** 16 0.0000D-01 0.0000D-01 2.0100D-04 0.0000D-01 10.109 1.000 0.00 0.00 0.00 0.00 0.00********** 17 0.0000D-01 0.0000D-01 2.0100D-04 0.0000D-01 9.994 1.000 0.00 0.00 0.00 0.00 0.00********** 18 0.0000D-01 0.0000D-01 2.0100D-04 0.0000D-01 9.782 1.000 0.00 0.00 0.00 0.00 0.00********** INTERMEDIATE CALCULATIONS COEFFICIENT MATRIX CC = 0.308731D-01 -0.798182D-02 CC = -0.798182D-02 0.496684D-01 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.577697D-01 DE = -0.960757D-02 CK= -0.102689D-01 DE = 0.506401D-03 BC(INVERT) = 0.337947D+02 0.543089D+01 BC(INVERT) = 0.543089D+01 0.210063D+02 EXTREME OVERSHIFT, VARIABLE CONSTANT NO. 1 X(I)= 1.897E+00 CORRELATION MATRIX 0.100000D+01 0.203832D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA WITH THE INPUT#CONSTANTS IS 2.7928D-02 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.8402D-02 1 11.4000 0.1070 SHIFT= 0.5000 2 22.4980 0.0843 SHIFT= 0.0980 1 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.113303D+00 -0.479160D-01 CC = -0.479160D-01 0.341527D-01 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.740151D-01 DE = -0.187243D-01 CK= -0.297684D-01 DE = 0.733582D-02 BC(INVERT) = 0.217028D+02 0.304488D+02 BC(INVERT) = 0.304488D+02 0.719997D+02 OVERSHIFT, VARIABLE CONSTANT NO. 1 X(I)= 6.999E-01 CORRELATION MATRIX 0.100000D+01 0.770278D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 9.0725D-03 1 11.7500 0.0423 SHIFT= 0.3500 2 22.6084 0.0770 SHIFT= 0.1104 2 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.179191D+00 -0.894880D-01 CC = -0.894880D-01 0.483751D-01 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.461122D-01 DE = -0.239758D-01 CK= -0.230402D-01 DE = 0.120857D-01 BC(INVERT) = 0.732670D+02 0.135535D+03 BC(INVERT) = 0.135535D+03 0.271395D+03 CORRELATION MATRIX 0.100000D+01 0.961161D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 9.4917D-04 1 12.0057 0.0081 SHIFT= 0.2558 2 22.6052 0.0156 SHIFT= -0.0032 3 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.204827D+00 -0.108883D+00 CC = -0.108883D+00 0.626965D-01 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.163037D-02 DE = -0.262162D-01 CK= 0.747070D-03 DE = 0.143024D-01 BC(INVERT) = 0.635666D+02 0.110394D+03 BC(INVERT) = 0.110394D+03 0.207669D+03 CORRELATION MATRIX 0.100000D+01 0.960831D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 8.8989D-04 1 11.9845 0.0071 SHIFT= -0.0212 2 22.5804 0.0128 SHIFT= -0.0248 4 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.205963D+00 -0.107082D+00 CC = -0.107082D+00 0.604698D-01 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.193669D-04 DE = -0.263097D-01 CK= -0.159714D-04 DE = 0.140841D-01 BC(INVERT) = 0.612040D+02 0.108382D+03 BC(INVERT) = 0.108382D+03 0.208463D+03 CORRELATION MATRIX 0.100000D+01 0.959516D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 8.8988D-04 1 11.9840 0.0070 SHIFT= -0.0005 2 22.5791 0.0128 SHIFT= -0.0012 5 CYCLE(S) CALCULATED *** CONVERGENCE ACHIEVED IN 5 CYCLES *** ***************************************************************************************************************************** ABSORBANCE MATRIX FOR 18 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 0.2568 0.3955 0.5383 0.6458 0.6967 0.6939 0.6577 0.6014 0.5373 0.4787 2 0.2479 0.3784 0.5122 0.6126 0.6593 0.6566 0.6219 0.5697 0.5106 0.4590 3 0.2399 0.3640 0.4907 0.5851 0.6287 0.6251 0.5920 0.5425 0.4884 0.4428 4 0.2285 0.3440 0.4606 0.5466 0.5855 0.5811 0.5506 0.5054 0.4570 0.4201 5 0.2139 0.3191 0.4239 0.4994 0.5328 0.5277 0.4993 0.4594 0.4194 0.3926 6 0.1928 0.2831 0.3712 0.4331 0.4588 0.4528 0.4288 0.3957 0.3666 0.3544 7 0.1593 0.2290 0.2943 0.3386 0.3548 0.3486 0.3301 0.3077 0.2951 0.3040 8 0.1509 0.2155 0.2759 0.3162 0.3304 0.3245 0.3074 0.2873 0.2788 0.2927 9 0.1409 0.2000 0.2550 0.2909 0.3038 0.2979 0.2825 0.2655 0.2612 0.2801 10 0.1288 0.1820 0.2309 0.2620 0.2732 0.2675 0.2542 0.2407 0.2414 0.2672 11 0.1182 0.1653 0.2081 0.2353 0.2442 0.2394 0.2278 0.2177 0.2236 0.2551 12 0.1049 0.1459 0.1833 0.2067 0.2147 0.2104 0.2008 0.1945 0.2055 0.2433 13 0.0920 0.1273 0.1591 0.1791 0.1852 0.1819 0.1747 0.1719 0.1881 0.2325 14 0.0775 0.1066 0.1325 0.1490 0.1543 0.1515 0.1470 0.1480 0.1703 0.2216 15 0.0629 0.0859 0.1061 0.1186 0.1231 0.1211 0.1188 0.1241 0.1519 0.2102 16 0.0507 0.0685 0.0847 0.0952 0.0992 0.0998 0.0995 0.1076 0.1389 0.2014 17 0.0430 0.0572 0.0698 0.0776 0.0803 0.0800 0.0813 0.0920 0.1281 0.1963 18 0.0314 0.0411 0.0493 0.0546 0.0564 0.0571 0.0602 0.0741 0.1148 0.1887 ***************************************************************************************************************************** RESIDUAL MATRIX FOR 18 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 0.0000 -0.0010 -0.0017 -0.0018 -0.0019 -0.0016 -0.0015 -0.0008 -0.0007 -0.0003 2 0.0001 0.0006 0.0010 0.0011 0.0014 0.0011 0.0012 0.0010 0.0010 0.0010 3 0.0000 0.0004 0.0007 0.0007 0.0007 0.0006 0.0008 0.0007 0.0004 0.0003 4 0.0000 0.0005 0.0009 0.0009 0.0009 0.0010 0.0005 0.0002 0.0005 0.0001 5 -0.0001 -0.0003 -0.0004 -0.0003 -0.0006 -0.0006 -0.0004 -0.0009 -0.0010 -0.0009 6 -0.0001 -0.0002 -0.0004 -0.0004 -0.0005 -0.0005 -0.0008 -0.0010 -0.0008 -0.0009 7 0.0001 -0.0003 -0.0003 -0.0008 -0.0006 -0.0007 -0.0008 -0.0008 -0.0008 -0.0011 8 0.0001 0.0000 -0.0001 -0.0004 0.0000 -0.0002 -0.0002 0.0000 -0.0003 -0.0006 9 0.0004 0.0005 0.0004 0.0006 0.0004 0.0004 0.0004 0.0005 0.0004 0.0006 10 0.0006 0.0005 0.0004 0.0009 0.0005 0.0008 0.0007 0.0007 0.0008 0.0005 11 -0.0008 -0.0008 -0.0005 -0.0003 0.0000 0.0000 0.0003 0.0004 0.0003 0.0006 12 -0.0001 0.0002 0.0001 0.0004 0.0002 0.0003 0.0006 0.0005 0.0006 0.0009 13 -0.0002 -0.0001 -0.0002 -0.0002 0.0002 0.0001 0.0002 0.0003 0.0004 0.0006 14 -0.0001 -0.0001 0.0000 -0.0003 -0.0003 0.0000 -0.0001 0.0000 -0.0002 0.0000 15 0.0003 0.0001 0.0003 0.0005 0.0002 0.0008 0.0007 0.0006 0.0005 0.0004 16 -0.0002 -0.0004 -0.0010 -0.0018 -0.0024 -0.0035 -0.0034 -0.0030 -0.0016 -0.0001 17 -0.0001 0.0000 0.0001 0.0003 0.0005 0.0007 0.0006 0.0004 0.0000 -0.0005 18 0.0003 0.0003 0.0006 0.0009 0.0013 0.0014 0.0013 0.0010 0.0003 -0.0008 ***************************************************************************************************************************** STATISTICAL ANALYSIS OF RESIDUALS - - - EACH SPECTRUM HAS 8 DEGREES OF FREEDOM SOLN. ARITH. MEAN MEAN DEVIAT. STAND. DEV. VARIANCE SKEWNESS CURTOSIS ERROR SQ.SUM RFACTOR 1 -1.12671D-03 1.12671D-03 1.43881D-03 2.07017D-06 -1.11017D+00 1.28537D+00 1.65613D-05 2.27202D-03 2 9.51850D-04 9.51850D-04 1.13256D-03 1.28270D-06 9.91664D-01 1.01120D+00 1.02616D-05 1.88406D-03 3 5.31284D-04 5.34132D-04 6.46418D-04 4.17856D-07 1.01092D+00 1.05022D+00 3.34285D-06 1.12557D-03 4 5.44708D-04 5.44708D-04 7.17325D-04 5.14556D-07 1.16010D+00 1.41231D+00 4.11645D-06 1.33612D-03 5 -5.55610D-04 5.55610D-04 6.99797D-04 4.89716D-07 -1.14630D+00 1.40513D+00 3.91773D-06 1.42498D-03 6 -5.51408D-04 5.51408D-04 6.95048D-04 4.83092D-07 -1.13033D+00 1.35537D+00 3.86473D-06 1.62771D-03 7 -6.12840D-04 6.34341D-04 7.76288D-04 6.02623D-07 -1.05414D+00 1.16051D+00 4.82098D-06 2.30211D-03 8 -1.75944D-04 1.93683D-04 2.90646D-04 8.44749D-08 -1.47022D+00 2.40273D+00 6.75799D-07 9.18988D-04 9 4.65198D-04 4.65198D-04 5.24787D-04 2.75401D-07 9.18815D-01 8.59135D-01 2.20321D-06 1.79011D-03 10 6.51028D-04 6.51028D-04 7.49678D-04 5.62017D-07 9.69124D-01 9.78623D-01 4.49614D-06 2.80833D-03 11 -8.81675D-05 4.12635D-04 5.53769D-04 3.06660D-07 -7.10825D-01 1.64553D+00 2.45328D-06 2.28156D-03 12 3.53093D-04 3.74601D-04 4.93084D-04 2.43132D-07 1.27515D+00 1.82617D+00 1.94506D-06 2.26674D-03 13 1.05497D-04 2.60462D-04 3.31492D-04 1.09887D-07 1.03916D+00 1.85415D+00 8.79096D-07 1.71490D-03 14 -8.97044D-05 1.03200D-04 1.57955D-04 2.49497D-08 -1.52367D+00 2.55851D+00 1.99597D-07 9.40743D-04 15 4.56713D-04 4.56713D-04 5.59914D-04 3.13503D-07 1.10219D+00 1.30836D+00 2.50803D-06 3.91936D-03 16 -1.71773D-03 1.71773D-03 2.37186D-03 5.62572D-06 -1.23478D+00 1.61036D+00 4.50058D-05 1.90029D-02 17 1.90081D-04 3.19936D-04 4.46233D-04 1.99124D-07 8.67624D-01 1.61439D+00 1.59299D-06 4.01341D-03 18 6.68661D-04 8.21321D-04 1.02186D-03 1.04420D-06 1.01286D+00 1.32737D+00 8.35357D-06 1.07389D-02 ***************************************************************************************************************************** 180 2.96830D-17 5.93070D-04 8.89876D-04 7.91880D-07 -1.30297D+00 5.35205D+00 1.17198D-04 2.46391D-03 ***************************************************************************************************************************** 1 CONCENTRATION MATRIX Q(NUMPH,NSPECIES) FREE M1 FREE M2 FREE L1 FREE L2 SOLN. 1 0.0000E-01 0.0000E-01 1.0532E-04 0.0000E-01 SOLN. 2 0.0000E-01 0.0000E-01 9.5844E-05 0.0000E-01 SOLN. 3 0.0000E-01 0.0000E-01 8.7216E-05 0.0000E-01 SOLN. 4 0.0000E-01 0.0000E-01 7.5595E-05 0.0000E-01 SOLN. 5 0.0000E-01 0.0000E-01 6.1407E-05 0.0000E-01 SOLN. 6 0.0000E-01 0.0000E-01 4.3274E-05 0.0000E-01 SOLN. 7 0.0000E-01 0.0000E-01 2.1891E-05 0.0000E-01 SOLN. 8 0.0000E-01 0.0000E-01 1.8002E-05 0.0000E-01 SOLN. 9 0.0000E-01 0.0000E-01 1.4236E-05 0.0000E-01 SOLN. 10 0.0000E-01 0.0000E-01 1.0528E-05 0.0000E-01 SOLN. 11 0.0000E-01 0.0000E-01 7.6231E-06 0.0000E-01 SOLN. 12 0.0000E-01 0.0000E-01 5.3315E-06 0.0000E-01 SOLN. 13 0.0000E-01 0.0000E-01 3.5683E-06 0.0000E-01 SOLN. 14 0.0000E-01 0.0000E-01 2.1811E-06 0.0000E-01 SOLN. 15 0.0000E-01 0.0000E-01 1.2251E-06 0.0000E-01 SOLN. 16 0.0000E-01 0.0000E-01 6.5755E-07 0.0000E-01 SOLN. 17 0.0000E-01 0.0000E-01 4.1122E-07 0.0000E-01 SOLN. 18 0.0000E-01 0.0000E-01 1.6810E-07 0.0000E-01 NSPECIES 1 2 SOLN. 1 9.2369E-05 3.3088E-06 SOLN. 2 1.0082E-04 4.3322E-06 SOLN. 3 1.0829E-04 5.4921E-06 SOLN. 4 1.1790E-04 7.5099E-06 SOLN. 5 1.2859E-04 1.0999E-05 SOLN. 6 1.3939E-04 1.8339E-05 SOLN. 7 1.4166E-04 3.7445E-05 SOLN. 8 1.3910E-04 4.3900E-05 SOLN. 9 1.3470E-04 5.2062E-05 SOLN. 10 1.2745E-04 6.3021E-05 SOLN. 11 1.1834E-04 7.5037E-05 SOLN. 12 1.0736E-04 8.8306E-05 SOLN. 13 9.4724E-05 1.0271E-04 SOLN. 14 7.9742E-05 1.1908E-04 SOLN. 15 6.3850E-05 1.3593E-04 SOLN. 16 4.9310E-05 1.5103E-04 SOLN. 17 4.0186E-05 1.6040E-04 SOLN. 18 2.6765E-05 1.7407E-04 MOLAR ABSORPTIVITIES OF INDIVIDUAL SPECIES CALCULATED BY PROGRAM USING MULTIPLE REGRESSION ALGORITHM. HEADING 1#REFERS TO THE SPECIES Oxy(1)H(1) HEADING 2#REFERS TO THE SPECIES Oxy(1)H(2) HEADING 3#REFERS TO THE SPECIES Oxy WAVELENGTH 1 2 3 315.00 8.5095D+02 4.9725D+01 1.6903D+03 312.00 1.1817D+03 5.3680D+01 2.7081D+03 309.00 1.4728D+03 5.6899D+01 3.8019D+03 306.00 1.6468D+03 6.0836D+01 4.6683D+03 303.00 1.6929D+03 6.6427D+01 5.1101D+03 300.00 1.6422D+03 7.8863D+01 5.1305D+03 297.00 1.5421D+03 1.1152D+02 4.8743D+03 294.00 1.4243D+03 2.0822D+02 4.4471D+03 291.00 1.3574D+03 4.4873D+02 3.8905D+03 288.00 1.4036D+03 8.6061D+02 3.2843D+03 1Titrace Dominika Burkonova STANDARD DEVN. OF CALCULATED MOLAR ABSORPTIVITIES WAVELENGTH 1 2 3 315.00 1.3624D+00 1.1717D+00 2.5377D+00 312.00 1.9945D+00 1.7154D+00 3.7152D+00 309.00 2.9697D+00 2.5541D+00 5.5317D+00 306.00 3.8294D+00 3.2935D+00 7.1329D+00 303.00 4.3208D+00 3.7162D+00 8.0484D+00 300.00 5.1282D+00 4.4106D+00 9.5523D+00 297.00 4.9644D+00 4.2697D+00 9.2471D+00 294.00 4.3298D+00 3.7239D+00 8.0651D+00 291.00 3.1883D+00 2.7421D+00 5.9388D+00 288.00 2.9517D+00 2.5387D+00 5.4982D+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 Oxy CHARACTER 1 IS USED TO REPRESENT THE SPECIES Oxy(1)H(1) CHARACTER 2 IS USED TO REPRESENT THE SPECIES Oxy(1)H(2) 1 COMPARISON SPECTRA NUMBER 1 RESIDUAL 315.00 * 1 L S *-3.6914D-05 312.00 * 1 L TE *-9.9516D-04 309.00 * 1 L S *-1.6635D-03 306.00 * 1 L S *-1.8102D-03 303.00 * 1 L TE *-1.8912D-03 300.00 * +1 + + L+ + + + + + *-1.5955D-03 297.00 * 1 L S *-1.4774D-03 294.00 * 1 L S *-7.8731D-04 291.00 * 1 L S *-7.1836D-04 288.00 * 1 L S *-2.9163D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 1 = 1.4388D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 315.000 0.000 0.000 69.328 0.000 30.608 0.064 312.000 0.000 0.000 72.290 0.000 27.665 0.045 309.000 0.000 0.000 74.615 0.000 25.350 0.035 306.000 0.000 0.000 76.348 0.000 23.620 0.031 303.000 0.000 0.000 77.463 0.000 22.506 0.032 300.000 0.000 0.000 78.051 0.000 21.911 0.038 297.000 0.000 0.000 78.237 0.000 21.707 0.056 294.000 0.000 0.000 77.981 0.000 21.904 0.115 291.000 0.000 0.000 76.358 0.000 23.365 0.277 288.000 0.000 0.000 72.305 0.000 27.100 0.595 1 COMPARISON SPECTRA NUMBER 2 RESIDUAL 315.00 * 1 L S * 1.0609D-04 312.00 * 1 L S * 5.7477D-04 309.00 * 1 L S * 9.6192D-04 306.00 * 1 L ET * 1.0943D-03 303.00 * 1 L S * 1.4222D-03 300.00 * + 1 + + L + S + + + + + * 1.0781D-03 297.00 * 1 L S * 1.2182D-03 294.00 * 1 L S * 9.9428D-04 291.00 * 1 L S * 1.0370D-03 288.00 * 1 L S * 1.0317D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 2 = 1.1326D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 315.000 0.000 0.000 65.321 0.000 34.593 0.087 312.000 0.000 0.000 68.496 0.000 31.442 0.061 309.000 0.000 0.000 71.012 0.000 28.939 0.048 306.000 0.000 0.000 72.903 0.000 27.054 0.043 303.000 0.000 0.000 74.124 0.000 25.832 0.044 300.000 0.000 0.000 74.771 0.000 25.177 0.052 297.000 0.000 0.000 74.971 0.000 24.951 0.078 294.000 0.000 0.000 74.680 0.000 25.162 0.158 291.000 0.000 0.000 72.873 0.000 26.747 0.380 288.000 0.000 0.000 68.427 0.000 30.763 0.810 1 COMPARISON SPECTRA NUMBER 3 RESIDUAL 315.00 * 1 L S *-1.4241D-05 312.00 * 1 L S * 4.4370D-04 309.00 * 1 L ET * 6.6963D-04 306.00 * 1 L S * 6.8667D-04 303.00 * 1 L S * 6.6481D-04 300.00 * + 1 + + L + S + + + + + * 6.3565D-04 297.00 * 1 L S * 7.5459D-04 294.00 * 1 L S * 7.2768D-04 291.00 * 1 L S * 4.1618D-04 288.00 * 1 L S * 3.2816D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 3 = 6.4642D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 315.000 0.000 0.000 61.466 0.000 38.421 0.114 312.000 0.000 0.000 64.807 0.000 35.113 0.081 309.000 0.000 0.000 67.478 0.000 32.458 0.064 306.000 0.000 0.000 69.501 0.000 30.442 0.057 303.000 0.000 0.000 70.814 0.000 29.128 0.058 300.000 0.000 0.000 71.509 0.000 28.421 0.069 297.000 0.000 0.000 71.723 0.000 28.174 0.103 294.000 0.000 0.000 71.397 0.000 28.393 0.211 291.000 0.000 0.000 69.421 0.000 30.075 0.504 288.000 0.000 0.000 64.635 0.000 34.298 1.067 1 COMPARISON SPECTRA NUMBER 4 RESIDUAL 315.00 * 1 L S * 3.4579D-06 312.00 * 1 L S * 4.7720D-04 309.00 * 1 L S * 8.8052D-04 306.00 * 1 L S * 9.3197D-04 303.00 * 1 L ET * 8.6162D-04 300.00 * + 1 + L + + S + + + + + * 9.7755D-04 297.00 * 1 L S * 5.0106D-04 294.00 * 1 L S * 2.3258D-04 291.00 * 1 L S * 4.8139D-04 288.00 * 1 L S * 9.9736D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 4 = 7.1733D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 315.000 0.000 0.000 55.927 0.000 43.909 0.163 312.000 0.000 0.000 59.436 0.000 40.447 0.117 309.000 0.000 0.000 62.280 0.000 37.627 0.093 306.000 0.000 0.000 64.456 0.000 35.461 0.083 303.000 0.000 0.000 65.879 0.000 34.036 0.085 300.000 0.000 0.000 66.634 0.000 33.264 0.102 297.000 0.000 0.000 66.860 0.000 32.988 0.152 294.000 0.000 0.000 66.483 0.000 33.208 0.309 291.000 0.000 0.000 64.284 0.000 34.979 0.737 288.000 0.000 0.000 59.083 0.000 39.379 1.538 1 COMPARISON SPECTRA NUMBER 5 RESIDUAL 315.00 * L1 S *-1.3993D-04 312.00 * 1L S *-2.7280D-04 309.00 * 1 L S *-3.9518D-04 306.00 * 1 L S *-2.6707D-04 303.00 * 1 L S *-6.2575D-04 300.00 * + 1 + L + S + + + + + + *-6.3413D-04 297.00 * 1 L S *-4.1133D-04 294.00 * 1 L S *-9.1165D-04 291.00 * 1 L S *-9.6581D-04 288.00 * 1L S *-9.3245D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 5 = 6.9980D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 315.000 0.000 0.000 48.556 0.000 51.188 0.256 312.000 0.000 0.000 52.156 0.000 47.659 0.185 309.000 0.000 0.000 55.129 0.000 44.723 0.148 306.000 0.000 0.000 57.436 0.000 42.430 0.134 303.000 0.000 0.000 58.960 0.000 40.903 0.137 300.000 0.000 0.000 59.770 0.000 40.065 0.165 297.000 0.000 0.000 60.002 0.000 39.752 0.246 294.000 0.000 0.000 59.556 0.000 39.944 0.499 291.000 0.000 0.000 57.100 0.000 41.720 1.180 288.000 0.000 0.000 51.496 0.000 46.087 2.417 1 COMPARISON SPECTRA NUMBER 6 RESIDUAL 315.00 * L 1 S *-1.0664D-04 312.00 * L 1 S *-1.7980D-04 309.00 * L 1 S *-3.6221D-04 306.00 * L 1 S *-4.3250D-04 303.00 * L1 S *-4.6319D-04 300.00 * + * + + S + + + + + + *-4.7934D-04 297.00 * * S *-8.2929D-04 294.00 * * TE *-9.5477D-04 291.00 * L1 S *-8.1222D-04 288.00 *2 L 1 S *-8.9413D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 6 = 6.9505D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 315.000 0.000 0.000 37.965 0.000 61.562 0.473 312.000 0.000 0.000 41.426 0.000 58.226 0.348 309.000 0.000 0.000 44.362 0.000 55.356 0.281 306.000 0.000 0.000 46.689 0.000 53.053 0.258 303.000 0.000 0.000 48.249 0.000 51.485 0.266 300.000 0.000 0.000 49.078 0.000 50.602 0.320 297.000 0.000 0.000 49.292 0.000 50.230 0.478 294.000 0.000 0.000 48.745 0.000 50.288 0.967 291.000 0.000 0.000 46.025 0.000 51.725 2.250 288.000 0.000 0.000 40.199 0.000 55.337 4.464 1 COMPARISON SPECTRA NUMBER 7 RESIDUAL 315.00 * L 1 S * 1.0751D-04 312.00 * L 1 S *-2.8531D-04 309.00 * L 1 S *-3.2446D-04 306.00 * L 1 S *-8.2654D-04 303.00 * L 1 TE *-6.3419D-04 300.00 * L + 1 + S + + + + + + + *-7.3319D-04 297.00 * L 1 S *-7.9097D-04 294.00 * L 1 S *-7.7004D-04 291.00 *2 L 1 S *-8.1209D-04 288.00 * 2 L 1 S *-1.0591D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 7 = 7.7629D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 315.000 0.000 0.000 23.212 0.000 75.620 1.168 312.000 0.000 0.000 25.922 0.000 73.199 0.879 309.000 0.000 0.000 28.308 0.000 70.968 0.725 306.000 0.000 0.000 30.255 0.000 69.070 0.674 303.000 0.000 0.000 31.585 0.000 67.713 0.702 300.000 0.000 0.000 32.281 0.000 66.870 0.849 297.000 0.000 0.000 32.399 0.000 66.333 1.268 294.000 0.000 0.000 31.718 0.000 65.741 2.540 291.000 0.000 0.000 28.942 0.000 65.348 5.710 288.000 0.000 0.000 23.731 0.000 65.632 10.637 1 COMPARISON SPECTRA NUMBER 8 RESIDUAL 315.00 * L 1 S * 6.9260D-05 312.00 * L 1 S *-2.9388D-05 309.00 * L 1 S *-8.4731D-05 306.00 * L 1 S *-3.9998D-04 303.00 * L 1 S * 1.9436D-05 300.00 * L + 1 + S + + + + + + + *-2.4019D-04 297.00 * L 1 S *-2.0916D-04 294.00 * L 1 S *-3.1161D-05 291.00 *2 L 1 S *-2.9272D-04 288.00 * 2 L 1 S *-5.6080D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 8 = 2.9065D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 315.000 0.000 0.000 20.155 0.000 78.399 1.446 312.000 0.000 0.000 22.624 0.000 76.282 1.094 309.000 0.000 0.000 24.815 0.000 74.279 0.906 306.000 0.000 0.000 26.613 0.000 72.541 0.846 303.000 0.000 0.000 27.844 0.000 71.273 0.883 300.000 0.000 0.000 28.483 0.000 70.449 1.068 297.000 0.000 0.000 28.569 0.000 69.837 1.594 294.000 0.000 0.000 27.864 0.000 68.955 3.181 291.000 0.000 0.000 25.143 0.000 67.785 7.072 288.000 0.000 0.000 20.238 0.000 66.829 12.932 1 COMPARISON SPECTRA NUMBER 9 RESIDUAL 315.00 *L 1 S * 4.2184D-04 312.00 * L 1 S * 4.8355D-04 309.00 * L 1 S * 4.3912D-04 306.00 * L 1 S * 5.6119D-04 303.00 * L 1 S * 4.1629D-04 300.00 * L + 1 +S + + + + + + + * 4.2219D-04 297.00 * L 1 S * 3.7552D-04 294.00 * L 1 S * 5.3864D-04 291.00 *2 L 1 S * 4.3631D-04 288.00 * * 1 S * 5.5733D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 9 = 5.2479D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 315.000 0.000 0.000 17.032 0.000 81.135 1.832 312.000 0.000 0.000 19.225 0.000 79.381 1.394 309.000 0.000 0.000 21.185 0.000 77.656 1.159 306.000 0.000 0.000 22.801 0.000 76.112 1.087 303.000 0.000 0.000 23.911 0.000 74.953 1.137 300.000 0.000 0.000 24.479 0.000 74.145 1.376 297.000 0.000 0.000 24.526 0.000 73.422 2.052 294.000 0.000 0.000 23.799 0.000 72.126 4.075 291.000 0.000 0.000 21.172 0.000 69.898 8.930 288.000 0.000 0.000 16.661 0.000 67.373 15.966 1 COMPARISON SPECTRA NUMBER 10 RESIDUAL 315.00 *L 1 S * 5.8652D-04 312.00 * L 1 S * 5.0058D-04 309.00 * L 1 S * 4.0603D-04 306.00 * L 1 S * 9.0964D-04 303.00 * L 1 S * 5.3059D-04 300.00 * L + 1 S+ + + + + + + + * 8.2920D-04 297.00 * L 1 S * 6.9636D-04 294.00 * L 1 S * 7.4967D-04 291.00 * 2L 1 S * 8.0254D-04 288.00 * L2 1 S * 4.9915D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 10 = 7.4968D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 315.000 0.000 0.000 13.754 0.000 83.824 2.422 312.000 0.000 0.000 15.622 0.000 82.524 1.854 309.000 0.000 0.000 17.303 0.000 81.147 1.550 306.000 0.000 0.000 18.696 0.000 79.845 1.459 303.000 0.000 0.000 19.653 0.000 78.818 1.529 300.000 0.000 0.000 20.132 0.000 78.015 1.852 297.000 0.000 0.000 20.133 0.000 77.109 2.757 294.000 0.000 0.000 19.389 0.000 75.177 5.434 291.000 0.000 0.000 16.908 0.000 71.418 11.674 288.000 0.000 0.000 12.916 0.000 66.824 20.260 1 COMPARISON SPECTRA NUMBER 11 RESIDUAL 315.00 * 1S *-8.4732D-04 312.00 *L 1 S *-8.2373D-04 309.00 * L 1 S *-5.0370D-04 306.00 * L 1 S *-2.9282D-04 303.00 * L 1 S * 2.3113D-05 300.00 * L + 1 S + + + + + + + + *-3.6442D-05 297.00 * L 1 S * 2.5025D-04 294.00 *2L 1 S * 3.8507D-04 291.00 * * 1 S * 3.4051D-04 288.00 *L 2 1 S * 6.2340D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 11 = 5.5377D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 315.000 0.000 0.000 10.983 0.000 85.836 3.180 312.000 0.000 0.000 12.548 0.000 85.003 2.448 309.000 0.000 0.000 13.964 0.000 83.979 2.057 306.000 0.000 0.000 15.141 0.000 82.917 1.942 303.000 0.000 0.000 15.947 0.000 82.012 2.041 300.000 0.000 0.000 16.339 0.000 81.189 2.472 297.000 0.000 0.000 16.296 0.000 80.034 3.670 294.000 0.000 0.000 15.545 0.000 77.290 7.164 291.000 0.000 0.000 13.242 0.000 71.724 15.034 288.000 0.000 0.000 9.791 0.000 64.955 25.254 1 COMPARISON SPECTRA NUMBER 12 RESIDUAL 315.00 * 1S *-1.0754D-04 312.00 *L 1S * 1.9278D-04 309.00 *L 1 S * 1.3987D-04 306.00 *L 1 S * 3.6627D-04 303.00 *L 1 S * 1.7575D-04 300.00 * L + 1 S + + + + + + + + * 2.7458D-04 297.00 *L 1 S * 5.6855D-04 294.00 ** 1 S * 4.8067D-04 291.00 *L2 1 S * 5.6960D-04 288.00 *L 2 1 S * 8.7040D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 12 = 4.9308D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 315.000 0.000 0.000 8.602 0.000 87.206 4.191 312.000 0.000 0.000 9.886 0.000 86.868 3.246 309.000 0.000 0.000 11.051 0.000 86.210 2.739 306.000 0.000 0.000 12.020 0.000 85.386 2.594 303.000 0.000 0.000 12.680 0.000 84.590 2.730 300.000 0.000 0.000 12.986 0.000 83.708 3.306 297.000 0.000 0.000 12.904 0.000 82.207 4.890 294.000 0.000 0.000 12.158 0.000 78.413 9.429 291.000 0.000 0.000 10.064 0.000 70.710 19.226 288.000 0.000 0.000 7.170 0.000 61.708 31.121 1 COMPARISON SPECTRA NUMBER 13 RESIDUAL 315.00 * 1S *-2.4279D-04 312.00 * 1S *-1.3895D-04 309.00 * 1S *-2.1871D-04 306.00 *L 1 S *-1.7438D-04 303.00 *L 1 S * 1.8684D-04 300.00 *L +1 S + + + + + + + + * 8.7680D-05 297.00 *L 1 S * 2.3664D-04 294.00 ** 1 S * 3.0677D-04 291.00 *L 2 1 S * 4.1118D-04 288.00 * 2 1 S * 6.0069D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 13 = 3.3149D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 315.000 0.000 0.000 6.574 0.000 87.859 5.567 312.000 0.000 0.000 7.602 0.000 88.060 4.337 309.000 0.000 0.000 8.536 0.000 87.786 3.677 306.000 0.000 0.000 9.311 0.000 87.196 3.493 303.000 0.000 0.000 9.834 0.000 86.486 3.680 300.000 0.000 0.000 10.061 0.000 85.488 4.451 297.000 0.000 0.000 9.943 0.000 83.509 6.548 294.000 0.000 0.000 9.217 0.000 78.362 12.421 291.000 0.000 0.000 7.363 0.000 68.194 24.443 288.000 0.000 0.000 5.028 0.000 57.046 37.926 1 COMPARISON SPECTRA NUMBER 14 RESIDUAL 315.00 * 1S *-8.4184D-05 312.00 * 1S *-6.8538D-05 309.00 * 1S * 3.9988D-05 306.00 * 1S *-2.5127D-04 303.00 * 1 S *-2.9958D-04 300.00 * 1+S + + + + + + + + *-1.1366D-05 297.00 * 1S *-9.7525D-05 294.00 *2 1 S * 2.3482D-05 291.00 * 2 1 S *-1.5206D-04 288.00 * 21 S * 4.0053D-06 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 14 = 1.5795D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 315.000 0.000 0.000 4.759 0.000 87.597 7.644 312.000 0.000 0.000 5.545 0.000 88.455 6.000 309.000 0.000 0.000 6.258 0.000 88.629 5.113 306.000 0.000 0.000 6.845 0.000 88.284 4.870 303.000 0.000 0.000 7.235 0.000 87.630 5.135 300.000 0.000 0.000 7.385 0.000 86.418 6.197 297.000 0.000 0.000 7.238 0.000 83.721 9.041 294.000 0.000 0.000 6.551 0.000 76.705 16.745 291.000 0.000 0.000 4.987 0.000 63.612 31.401 288.000 0.000 0.000 3.233 0.000 50.515 46.252 1 COMPARISON SPECTRA NUMBER 15 RESIDUAL 315.00 * 1S * 2.5703D-04 312.00 * 1S * 1.4824D-04 309.00 * 1S * 3.3649D-04 306.00 * 1S * 5.0753D-04 303.00 * 1 S * 2.3216D-04 300.00 * 1S + + + + + + + + + * 8.0195D-04 297.00 *2 1S * 7.4579D-04 294.00 * 2 1 S * 5.6708D-04 291.00 * 2 1 S * 5.2474D-04 288.00 * 1 2 S * 4.4612D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 15 = 5.5991D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 315.000 0.000 0.000 3.278 0.000 86.021 10.701 312.000 0.000 0.000 3.855 0.000 87.667 8.478 309.000 0.000 0.000 4.376 0.000 88.357 7.267 306.000 0.000 0.000 4.800 0.000 88.259 6.941 303.000 0.000 0.000 5.074 0.000 87.608 7.318 300.000 0.000 0.000 5.158 0.000 86.046 8.796 297.000 0.000 0.000 4.993 0.000 82.332 12.675 294.000 0.000 0.000 4.369 0.000 72.933 22.698 291.000 0.000 0.000 3.127 0.000 56.859 40.014 288.000 0.000 0.000 1.910 0.000 42.550 55.540 1 COMPARISON SPECTRA NUMBER 16 RESIDUAL 315.00 * S *-1.5129D-04 312.00 * *E *-3.6370D-04 309.00 * 1S *-1.0200D-03 306.00 * 1S *-1.7632D-03 303.00 * 1S *-2.3794D-03 300.00 * 1 S + + + + + + + + + *-3.4925D-03 297.00 *2 1 S *-3.3938D-03 294.00 * 2 1 S *-2.9620D-03 291.00 * * S *-1.5961D-03 288.00 * 1 2 S *-5.5264D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 16 = 2.3719D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 315.000 0.000 0.000 2.197 0.000 82.955 14.848 312.000 0.000 0.000 2.613 0.000 85.492 11.895 309.000 0.000 0.000 2.986 0.000 86.749 10.265 306.000 0.000 0.000 3.284 0.000 86.885 9.831 303.000 0.000 0.000 3.469 0.000 86.174 10.357 300.000 0.000 0.000 3.505 0.000 84.122 12.373 297.000 0.000 0.000 3.336 0.000 79.136 17.529 294.000 0.000 0.000 2.795 0.000 67.141 30.064 291.000 0.000 0.000 1.864 0.000 48.763 49.374 288.000 0.000 0.000 1.073 0.000 34.373 64.555 1 COMPARISON SPECTRA NUMBER 17 RESIDUAL 315.00 * 1S *-1.4533D-04 312.00 * 1S * 1.8345D-05 309.00 * 1S * 5.3782D-05 306.00 * 1S * 2.8526D-04 303.00 * 1S * 4.5917D-04 300.00 * 1S + + + + + + + + + * 7.0664D-04 297.00 *2 1ET * 5.7632D-04 294.00 * 2 1 S * 4.3681D-04 291.00 * 12 S * 1.3768D-05 288.00 * 1 2 S *-5.0395D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 17 = 4.4623D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 315.000 0.000 0.000 1.622 0.000 79.772 18.607 312.000 0.000 0.000 1.946 0.000 83.003 15.050 309.000 0.000 0.000 2.237 0.000 84.701 13.061 306.000 0.000 0.000 2.466 0.000 85.001 12.534 303.000 0.000 0.000 2.601 0.000 84.209 13.189 300.000 0.000 0.000 2.613 0.000 81.723 15.665 297.000 0.000 0.000 2.449 0.000 75.700 21.851 294.000 0.000 0.000 1.978 0.000 61.901 36.121 291.000 0.000 0.000 1.249 0.000 42.575 56.177 288.000 0.000 0.000 0.690 0.000 28.807 70.503 1 COMPARISON SPECTRA NUMBER 18 RESIDUAL 315.00 *1S * 3.2447D-04 312.00 * 1S * 3.1821D-04 309.00 * 1S * 6.4510D-04 306.00 * 1S * 8.7513D-04 303.00 * 1S * 1.3014D-03 300.00 *2 1S + + + + + + + + + * 1.4091D-03 297.00 *2 1S * 1.2862D-03 294.00 * * S * 9.7419D-04 291.00 * 1 2 S * 3.1615D-04 288.00 * 1 2 S *-7.6330D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 18 = 1.0219D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 315.000 0.000 0.000 0.896 0.000 71.813 27.291 312.000 0.000 0.000 1.099 0.000 76.346 22.555 309.000 0.000 0.000 1.279 0.000 78.898 19.823 306.000 0.000 0.000 1.415 0.000 79.488 19.097 303.000 0.000 0.000 1.488 0.000 78.484 20.028 300.000 0.000 0.000 1.473 0.000 75.079 23.447 297.000 0.000 0.000 1.332 0.000 67.107 31.561 294.000 0.000 0.000 0.995 0.000 50.753 48.252 291.000 0.000 0.000 0.568 0.000 31.567 67.865 288.000 0.000 0.000 0.294 0.000 19.991 79.715