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 Sylva Bordovska METAL1 METAL2 LIGAND1 LIGAND2 PROTON HYDROXO ******** ******** ********* ********* ******** ********* ABSENT ABSENT flur ABSENT H ABSENT SPECIES FORMULA LOG BETA F OR V MOL.ABS. 1 flur(1)H(1)................... 5.0000 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... flur 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 270.3 TO 351.2 AT 2.1 INTERVALS ABSORBANCE MATRIX FOR 9 SOLUTIONS AND 39 WAVELENGTHES SOLN. A B S O R B A N C E M E A S U R E D 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1 0.3650 0.3333 0.3083 0.2845 0.2582 0.2263 0.1919 0.1586 0.1269 0.0966 0.0729 0.0541 0.0403 0.0301 0.0226 0.0174 0.0139 0.0110 0.0092 0.0068 0.0058 0.0043 0.0035 0.0026 0.0013 0.0019 0.0022 0.0012 0.0004 0.0000 0.0014 0.0005 0.0003 0.0009 0.0031 0.0004 0.0007 0.0014 0.0005 2 0.3474 0.3178 0.2953 0.2725 0.2466 0.2168 0.1840 0.1521 0.1229 0.0947 0.0708 0.0533 0.0409 0.0312 0.0232 0.0180 0.0141 0.0125 0.0100 0.0075 0.0072 0.0038 0.0044 0.0021 0.0020 0.0019 0.0028 0.0017 0.0008 0.0011 0.0010 0.0013 0.0003 0.0010 0.0041 0.0022 0.0022 0.0021 0.0015 3 0.2668 0.2441 0.2265 0.2103 0.1908 0.1681 0.1428 0.1197 0.0960 0.0741 0.0577 0.0437 0.0334 0.0258 0.0196 0.0155 0.0128 0.0110 0.0094 0.0083 0.0064 0.0057 0.0059 0.0036 0.0026 0.0027 0.0041 0.0025 0.0022 0.0014 0.0027 0.0022 0.0014 0.0014 0.0039 0.0020 0.0029 0.0022 0.0005 4 0.2405 0.2203 0.2061 0.1901 0.1725 0.1525 0.1296 0.1084 0.0880 0.0679 0.0527 0.0401 0.0309 0.0240 0.0192 0.0150 0.0125 0.0104 0.0090 0.0073 0.0066 0.0044 0.0051 0.0035 0.0025 0.0035 0.0034 0.0030 0.0030 0.0030 0.0025 0.0023 0.0010 0.0022 0.0038 0.0008 0.0021 0.0031 0.0018 5 0.1819 0.1673 0.1563 0.1453 0.1311 0.1167 0.0994 0.0834 0.0678 0.0536 0.0408 0.0330 0.0255 0.0194 0.0152 0.0134 0.0108 0.0105 0.0083 0.0070 0.0064 0.0055 0.0051 0.0037 0.0028 0.0028 0.0036 0.0029 0.0029 0.0022 0.0039 0.0021 0.0025 0.0028 0.0044 0.0012 0.0036 0.0026 0.0009 6 0.1608 0.1478 0.1383 0.1288 0.1155 0.1033 0.0883 0.0743 0.0612 0.0483 0.0373 0.0298 0.0231 0.0193 0.0154 0.0123 0.0114 0.0088 0.0073 0.0065 0.0060 0.0051 0.0054 0.0050 0.0026 0.0037 0.0045 0.0027 0.0030 0.0027 0.0041 0.0023 0.0030 0.0029 0.0048 0.0028 0.0029 0.0030 0.0020 7 0.1399 0.1294 0.1207 0.1125 0.1022 0.0899 0.0772 0.0651 0.0536 0.0424 0.0330 0.0264 0.0216 0.0175 0.0139 0.0115 0.0107 0.0095 0.0075 0.0061 0.0050 0.0050 0.0051 0.0045 0.0026 0.0040 0.0042 0.0034 0.0030 0.0023 0.0027 0.0018 0.0022 0.0024 0.0037 0.0014 0.0033 0.0035 0.0018 8 0.1243 0.1147 0.1068 0.1001 0.0909 0.0806 0.0688 0.0592 0.0486 0.0386 0.0309 0.0251 0.0193 0.0155 0.0125 0.0111 0.0096 0.0086 0.0075 0.0067 0.0065 0.0058 0.0047 0.0040 0.0027 0.0033 0.0045 0.0041 0.0029 0.0029 0.0034 0.0026 0.0030 0.0039 0.0050 0.0034 0.0032 0.0041 0.0031 9 0.1102 0.1020 0.0953 0.0887 0.0803 0.0708 0.0604 0.0517 0.0432 0.0343 0.0268 0.0219 0.0180 0.0152 0.0124 0.0102 0.0091 0.0077 0.0071 0.0065 0.0053 0.0045 0.0052 0.0041 0.0033 0.0039 0.0047 0.0035 0.0021 0.0037 0.0039 0.0027 0.0016 0.0028 0.0050 0.0037 0.0035 0.0030 0.0016 TRACE= 0.266335 FOR SECOND MOMENT OF ABSORBANCE MATRIX (SQUARE MATRIX) OF N= 39 COLUMNS AND 9 ROWS I(RANK) EIGENVALUE SUM OF EIGENV. TRACE MINUS SUM OF E. DEGREE OF FR. RESID.STAND.DEV. 1 0.266171 0.266171 0.000164 38 0.002077 2 0.000157 0.266328 0.000007 37 0.000422 3 0.000002 0.266330 0.000005 36 0.000370 4 0.000001 0.266331 0.000004 35 0.000323 5 0.000001 0.266332 0.000003 34 0.000280 6 0.000001 0.266333 0.000002 33 0.000232 7 0.000001 0.266334 0.000001 32 0.000184 8 0.000001 0.266334 0.000000 31 0.000116 9 0.000000 0.266335 0.000000 30 0.000003 10 0.000000 0.266335 0.000000 29 0.000003 11 0.000000 0.266335 0.000000 28 0.000003 12 0.000000 0.266335 0.000000 27 0.000003 13 0.000000 0.266335 0.000000 26 0.000002 14 0.000000 0.266335 0.000000 25 0.000002 15 0.000000 0.266335 0.000000 24 0.000002 16 0.000000 0.266335 0.000000 23 0.000002 17 0.000000 0.266335 0.000000 22 0.000002 18 0.000000 0.266335 0.000000 21 0.000002 19 0.000000 0.266335 0.000000 20 0.000002 20 0.000000 0.266335 0.000000 19 0.000002 21 0.000000 0.266335 0.000000 18 0.000002 22 0.000000 0.266335 0.000000 17 0.000002 23 0.000000 0.266335 0.000000 16 0.000002 24 0.000000 0.266335 0.000000 15 0.000002 25 0.000000 0.266335 0.000000 14 0.000002 26 0.000000 0.266335 0.000000 13 0.000002 27 0.000000 0.266335 0.000000 12 0.000002 28 0.000000 0.266335 0.000000 11 0.000001 29 0.000000 0.266335 0.000000 10 0.000001 30 0.000000 0.266335 0.000000 9 0.000001 31 0.000000 0.266335 0.000000 8 0.000001 32 0.000000 0.266335 0.000000 7 0.000001 33 0.000000 0.266335 0.000000 6 0.000001 34 0.000000 0.266335 0.000000 5 0.000001 35 0.000000 0.266335 0.000000 4 0.000001 36 0.000000 0.266335 0.000000 3 0.000001 37 0.000000 0.266335 0.000000 2 0.000000 38 0.000000 0.266335 0.000000 1 0.000000 SEARCH OF FATAL ABSORBANCE VALUES AND FOLLOWING CORRECTIONS SOL. WAVELENGTH AND CORRECTION 7 18 -0.001 30 0.001 TRACE= 0.266334 FOR SECOND MOMENT OF ABSORBANCE MATRIX (SQUARE MATRIX) OF N= 39 COLUMNS AND 9 ROWS I(RANK) EIGENVALUE SUM OF EIGENV. TRACE MINUS SUM OF E. DEGREE OF FR. RESID.STAND.DEV. 1 0.266170 0.266170 0.000164 38 0.002076 2 0.000157 0.266327 0.000006 37 0.000419 3 0.000002 0.266329 0.000005 36 0.000368 4 0.000001 0.266330 0.000004 35 0.000318 5 0.000001 0.266331 0.000003 34 0.000273 6 0.000001 0.266332 0.000002 33 0.000222 7 0.000001 0.266333 0.000001 32 0.000171 8 0.000001 0.266333 0.000000 31 0.000111 9 0.000000 0.266334 0.000000 30 0.000003 10 0.000000 0.266334 0.000000 29 0.000003 11 0.000000 0.266334 0.000000 28 0.000003 12 0.000000 0.266334 0.000000 27 0.000003 13 0.000000 0.266334 0.000000 26 0.000003 14 0.000000 0.266334 0.000000 25 0.000003 15 0.000000 0.266334 0.000000 24 0.000003 16 0.000000 0.266334 0.000000 23 0.000002 17 0.000000 0.266334 0.000000 22 0.000002 18 0.000000 0.266334 0.000000 21 0.000002 19 0.000000 0.266334 0.000000 20 0.000002 20 0.000000 0.266334 0.000000 19 0.000002 21 0.000000 0.266334 0.000000 18 0.000002 22 0.000000 0.266334 0.000000 17 0.000002 23 0.000000 0.266334 0.000000 16 0.000002 24 0.000000 0.266334 0.000000 15 0.000002 25 0.000000 0.266334 0.000000 14 0.000002 26 0.000000 0.266334 0.000000 13 0.000002 27 0.000000 0.266334 0.000000 12 0.000002 28 0.000000 0.266334 0.000000 11 0.000002 29 0.000000 0.266334 0.000000 10 0.000002 30 0.000000 0.266334 0.000000 9 0.000002 31 0.000000 0.266334 0.000000 8 0.000002 32 0.000000 0.266334 0.000000 7 0.000002 33 0.000000 0.266334 0.000000 6 0.000001 34 0.000000 0.266334 0.000000 5 0.000001 35 0.000000 0.266334 0.000000 4 0.000001 36 0.000000 0.266334 0.000000 3 0.000001 37 0.000000 0.266334 0.000000 2 0.000001 38 0.000000 0.266334 0.000000 1 0.000001 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 4.2134D-05 0.0000D-01 5.286 1.000 0.00 0.00 0.00 0.00 0.12********** 2 0.0000D-01 0.0000D-01 4.2134D-05 0.0000D-01 5.159 1.000 0.00 0.00 0.00 0.00 0.16********** 3 0.0000D-01 0.0000D-01 4.2131D-05 0.0000D-01 4.668 1.000 0.00 0.00 0.00 0.00 0.51********** 4 0.0000D-01 0.0000D-01 4.2131D-05 0.0000D-01 4.538 1.000 0.00 0.00 0.00 0.00 0.69********** 5 0.0000D-01 0.0000D-01 4.2127D-05 0.0000D-01 4.268 1.000 0.00 0.00 0.00 0.00 1.28********** 6 0.0000D-01 0.0000D-01 4.2127D-05 0.0000D-01 4.119 1.000 0.00 0.00 0.00 0.00 1.80********** 7 0.0000D-01 0.0000D-01 4.2125D-05 0.0000D-01 3.939 1.000 0.00 0.00 0.00 0.00 2.73********** 8 0.0000D-01 0.0000D-01 4.2123D-05 0.0000D-01 3.801 1.000 0.00 0.00 0.00 0.00 3.75********** 9 0.0000D-01 0.0000D-01 4.2119D-05 0.0000D-01 3.636 1.000 0.00 0.00 0.00 0.00 5.48********** INTERMEDIATE CALCULATIONS COEFFICIENT MATRIX CC = 0.410838D-01 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.199267D-01 DE = -0.246185D-03 BC(INVERT) = 0.243405D+02 CORRELATION MATRIX 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA WITH THE INPUT#CONSTANTS IS 6.1375D-03 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.4880D-03 1 4.5150 0.0073 SHIFT= -0.4850 1 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.699539D-01 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.465249D-02 DE = -0.362129D-03 BC(INVERT) = 0.142951D+02 CORRELATION MATRIX 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.0499D-03 1 4.5815 0.0040 SHIFT= 0.0665 2 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.682727D-01 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.816835D-04 DE = -0.354276D-03 BC(INVERT) = 0.146471D+02 CORRELATION MATRIX 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.0497D-03 1 4.5803 0.0040 SHIFT= -0.0012 3 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.683113D-01 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.198379D-05 DE = -0.354448D-03 BC(INVERT) = 0.146389D+02 CORRELATION MATRIX 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.0497D-03 1 4.5803 0.0040 SHIFT= 0.0000 4 CYCLE(S) CALCULATED *** CONVERGENCE ACHIEVED IN 4 CYCLES *** ***************************************************************************************************************************** ABSORBANCE MATRIX FOR 9 SOLUTIONS AND 39 WAVELENGTHES SOLN. A B S O R B A N C E S M O O T H E D 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1 0.3650 0.3333 0.3083 0.2845 0.2582 0.2263 0.1919 0.1586 0.1269 0.0966 0.0729 0.0541 0.0403 0.0301 0.0226 0.0174 0.0139 0.0110 0.0092 0.0068 0.0058 0.0043 0.0035 0.0026 0.0013 0.0019 0.0022 0.0012 0.0004 0.0000 0.0014 0.0005 0.0003 0.0009 0.0031 0.0004 0.0007 0.0014 0.0005 2 0.3474 0.3178 0.2953 0.2725 0.2466 0.2168 0.1840 0.1521 0.1229 0.0947 0.0708 0.0533 0.0409 0.0312 0.0232 0.0180 0.0141 0.0125 0.0100 0.0075 0.0072 0.0038 0.0044 0.0021 0.0020 0.0019 0.0028 0.0017 0.0008 0.0011 0.0010 0.0013 0.0003 0.0010 0.0041 0.0022 0.0022 0.0021 0.0015 3 0.2668 0.2441 0.2265 0.2103 0.1908 0.1681 0.1428 0.1197 0.0960 0.0741 0.0577 0.0437 0.0334 0.0258 0.0196 0.0155 0.0128 0.0110 0.0094 0.0083 0.0064 0.0057 0.0059 0.0036 0.0026 0.0027 0.0041 0.0025 0.0022 0.0014 0.0027 0.0022 0.0014 0.0014 0.0039 0.0020 0.0029 0.0022 0.0005 4 0.2405 0.2203 0.2061 0.1901 0.1725 0.1525 0.1296 0.1084 0.0880 0.0679 0.0527 0.0401 0.0309 0.0240 0.0192 0.0150 0.0125 0.0104 0.0090 0.0073 0.0066 0.0044 0.0051 0.0035 0.0025 0.0035 0.0034 0.0030 0.0030 0.0030 0.0025 0.0023 0.0010 0.0022 0.0038 0.0008 0.0021 0.0031 0.0018 5 0.1819 0.1673 0.1563 0.1453 0.1311 0.1167 0.0994 0.0834 0.0678 0.0536 0.0408 0.0330 0.0255 0.0194 0.0152 0.0134 0.0108 0.0105 0.0083 0.0070 0.0064 0.0055 0.0051 0.0037 0.0028 0.0028 0.0036 0.0029 0.0029 0.0022 0.0039 0.0021 0.0025 0.0028 0.0044 0.0012 0.0036 0.0026 0.0009 6 0.1608 0.1478 0.1383 0.1288 0.1155 0.1033 0.0883 0.0743 0.0612 0.0483 0.0373 0.0298 0.0231 0.0193 0.0154 0.0123 0.0114 0.0088 0.0073 0.0065 0.0060 0.0051 0.0054 0.0050 0.0026 0.0037 0.0045 0.0027 0.0030 0.0027 0.0041 0.0023 0.0030 0.0029 0.0048 0.0028 0.0029 0.0030 0.0020 7 0.1399 0.1294 0.1207 0.1125 0.1022 0.0899 0.0772 0.0651 0.0536 0.0424 0.0330 0.0264 0.0216 0.0175 0.0139 0.0115 0.0107 0.0088 0.0075 0.0061 0.0050 0.0050 0.0051 0.0045 0.0026 0.0040 0.0042 0.0034 0.0030 0.0029 0.0027 0.0018 0.0022 0.0024 0.0037 0.0014 0.0033 0.0035 0.0018 8 0.1243 0.1147 0.1068 0.1001 0.0909 0.0806 0.0688 0.0592 0.0486 0.0386 0.0309 0.0251 0.0193 0.0155 0.0125 0.0111 0.0096 0.0086 0.0075 0.0067 0.0065 0.0058 0.0047 0.0040 0.0027 0.0033 0.0045 0.0041 0.0029 0.0029 0.0034 0.0026 0.0030 0.0039 0.0050 0.0034 0.0032 0.0041 0.0031 9 0.1102 0.1020 0.0953 0.0887 0.0803 0.0708 0.0604 0.0517 0.0432 0.0343 0.0268 0.0219 0.0180 0.0152 0.0124 0.0102 0.0091 0.0077 0.0071 0.0065 0.0053 0.0045 0.0052 0.0041 0.0033 0.0039 0.0047 0.0035 0.0021 0.0037 0.0039 0.0027 0.0016 0.0028 0.0050 0.0037 0.0035 0.0030 0.0016 ***************************************************************************************************************************** RESIDUAL MATRIX FOR 9 SOLUTIONS AND 39 WAVELENGTHES SOLN. R E S I D U A L S 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1 -0.0010 -0.0007 0.0002 0.0003 -0.0001 0.0006 0.0005 0.0007 0.0009 0.0013 0.0010 0.0011 0.0014 0.0013 0.0009 0.0008 0.0004 0.0011 0.0007 0.0008 0.0009 0.0000 0.0008 -0.0001 0.0004 0.0001 0.0004 0.0002 0.0006 0.0006 0.0000 0.0006 0.0000 -0.0001 0.0003 0.0005 0.0008 0.0003 0.0002 2 0.0013 0.0009 0.0004 0.0005 0.0009 0.0008 0.0006 0.0008 -0.0001 -0.0006 0.0004 0.0000 -0.0006 -0.0008 -0.0003 -0.0003 0.0000 -0.0006 -0.0002 0.0000 -0.0006 0.0006 0.0000 0.0005 -0.0002 0.0001 -0.0001 -0.0001 0.0003 -0.0004 0.0005 -0.0002 0.0002 0.0000 -0.0005 -0.0012 -0.0005 -0.0003 -0.0006 3 -0.0020 -0.0017 -0.0012 -0.0019 -0.0020 -0.0018 -0.0014 -0.0020 -0.0010 -0.0007 -0.0017 -0.0011 -0.0008 -0.0007 -0.0004 -0.0002 -0.0003 -0.0003 -0.0006 -0.0012 -0.0001 -0.0010 -0.0011 -0.0003 -0.0004 0.0000 -0.0007 -0.0001 -0.0004 0.0002 -0.0004 -0.0005 -0.0002 0.0004 0.0001 -0.0004 -0.0006 0.0002 0.0008 4 -0.0016 -0.0014 -0.0025 -0.0016 -0.0017 -0.0020 -0.0016 -0.0016 -0.0015 -0.0009 -0.0014 -0.0007 -0.0007 -0.0005 -0.0011 -0.0005 -0.0004 -0.0002 -0.0004 -0.0002 -0.0004 0.0004 -0.0002 0.0000 -0.0001 -0.0006 0.0001 -0.0004 -0.0009 -0.0010 0.0001 -0.0005 0.0005 -0.0002 0.0003 0.0010 0.0004 -0.0004 -0.0004 5 0.0054 0.0048 0.0041 0.0036 0.0037 0.0024 0.0021 0.0019 0.0017 0.0007 0.0011 -0.0001 0.0001 0.0008 0.0007 -0.0004 0.0004 -0.0010 -0.0003 -0.0001 -0.0004 -0.0005 -0.0001 0.0002 -0.0001 0.0005 0.0004 0.0001 -0.0004 0.0004 -0.0007 0.0001 -0.0006 -0.0003 -0.0001 0.0010 -0.0007 0.0003 0.0008 6 0.0021 0.0021 0.0015 0.0012 0.0021 0.0008 0.0006 0.0007 0.0002 0.0000 0.0002 -0.0001 0.0003 -0.0006 -0.0006 0.0000 -0.0007 0.0004 0.0005 0.0002 0.0000 0.0000 -0.0003 -0.0009 0.0002 -0.0002 -0.0003 0.0005 -0.0003 0.0001 -0.0007 0.0000 -0.0008 -0.0001 -0.0003 -0.0004 0.0002 0.0002 -0.0002 7 -0.0017 -0.0019 -0.0016 -0.0014 -0.0018 -0.0008 -0.0010 -0.0004 -0.0004 -0.0003 0.0000 0.0002 -0.0005 -0.0003 -0.0001 0.0000 -0.0004 0.0000 0.0001 0.0006 0.0009 0.0002 0.0001 -0.0002 0.0003 -0.0004 0.0002 0.0001 -0.0001 0.0002 0.0009 0.0006 0.0002 0.0006 0.0009 0.0011 0.0000 -0.0002 0.0001 8 -0.0012 -0.0010 -0.0003 -0.0006 -0.0009 -0.0007 -0.0004 -0.0008 -0.0003 -0.0001 -0.0006 -0.0004 0.0004 0.0007 0.0007 0.0000 0.0004 0.0000 0.0000 -0.0001 -0.0007 -0.0006 0.0006 0.0005 0.0002 0.0005 0.0001 -0.0005 0.0002 0.0003 0.0003 -0.0001 -0.0005 -0.0008 -0.0004 -0.0007 0.0002 -0.0006 -0.0011 9 -0.0012 -0.0011 -0.0006 -0.0001 -0.0002 0.0006 0.0007 0.0008 0.0004 0.0006 0.0009 0.0011 0.0004 0.0001 0.0002 0.0005 0.0006 0.0006 0.0002 0.0001 0.0005 0.0008 0.0001 0.0005 -0.0003 0.0000 -0.0001 0.0002 0.0010 -0.0003 0.0000 -0.0001 0.0011 0.0005 -0.0003 -0.0009 0.0001 0.0006 0.0005 ***************************************************************************************************************************** STATISTICAL ANALYSIS OF RESIDUALS - - - EACH SPECTRUM HAS 38 DEGREES OF FREEDOM SOLN. ARITH. MEAN MEAN DEVIAT. STAND. DEV. VARIANCE SKEWNESS CURTOSIS ERROR SQ.SUM RFACTOR 1 4.81383D-04 5.84242D-04 7.07436D-04 5.00466D-07 1.16320D+00 2.01346D+00 1.90177D-05 5.46088D-03 2 1.37813D-05 4.36185D-04 5.46636D-04 2.98810D-07 2.70784D-01 2.48729D+00 1.13548D-05 4.40962D-03 3 -6.99370D-04 7.85307D-04 1.00284D-03 1.00569D-06 -1.50711D+00 2.59307D+00 3.82162D-05 1.04687D-02 4 -6.40755D-04 7.88416D-04 1.00991D-03 1.01992D-06 -1.49905D+00 2.77778D+00 3.87569D-05 1.16413D-02 5 8.06471D-04 1.09980D-03 1.78237D-03 3.17685D-06 2.19256D+00 5.49696D+00 1.20720D-04 2.69266D-02 6 1.95437D-04 5.31459D-04 7.85009D-04 6.16240D-07 1.74042D+00 4.78422D+00 2.34171D-05 1.33703D-02 7 -1.58545D-04 5.35082D-04 7.64536D-04 5.84515D-07 -1.31432D+00 3.72788D+00 2.22116D-05 1.48769D-02 8 -2.13358D-04 4.74371D-04 5.67271D-04 3.21797D-07 -9.92605D-01 2.06902D+00 1.22283D-05 1.23698D-02 9 2.15013D-04 4.84447D-04 6.02231D-04 3.62682D-07 4.25849D-01 2.22508D+00 1.37819D-05 1.48066D-02 ***************************************************************************************************************************** 351 6.44594D-09 6.35478D-04 1.04969D-03 1.10186D-06 1.20468D+00 7.51566D+00 2.99705D-04 1.10380D-02 ***************************************************************************************************************************** 1 CONCENTRATION MATRIX Q(NUMPH,NSPECIES) FREE M1 FREE M2 FREE L1 FREE L2 SOLN. 1 0.0000E-01 0.0000E-01 3.5197E-05 0.0000E-01 SOLN. 2 0.0000E-01 0.0000E-01 3.3343E-05 0.0000E-01 SOLN. 3 0.0000E-01 0.0000E-01 2.3174E-05 0.0000E-01 SOLN. 4 0.0000E-01 0.0000E-01 2.0030E-05 0.0000E-01 SOLN. 5 0.0000E-01 0.0000E-01 1.3792E-05 0.0000E-01 SOLN. 6 0.0000E-01 0.0000E-01 1.0825E-05 0.0000E-01 SOLN. 7 0.0000E-01 0.0000E-01 7.8367E-06 0.0000E-01 SOLN. 8 0.0000E-01 0.0000E-01 6.0078E-06 0.0000E-01 SOLN. 9 0.0000E-01 0.0000E-01 4.3028E-06 0.0000E-01 NSPECIES 1 SOLN. 1 6.9367E-06 SOLN. 2 8.7912E-06 SOLN. 3 1.8957E-05 SOLN. 4 2.2101E-05 SOLN. 5 2.8335E-05 SOLN. 6 3.1302E-05 SOLN. 7 3.4288E-05 SOLN. 8 3.6115E-05 SOLN. 9 3.7816E-05 MOLAR ABSORPTIVITIES OF INDIVIDUAL SPECIES CALCULATED BY PROGRAM USING MULTIPLE REGRESSION ALGORITHM. HEADING 1#REFERS TO THE SPECIES flur(1)H(1) HEADING 2#REFERS TO THE SPECIES flur WAVELENGTH 1 2 270.29 1.7458D+03 9.9975D+03 272.42 1.6316D+03 9.1268D+03 274.55 1.5414D+03 8.4621D+03 276.68 1.4551D+03 7.8049D+03 278.81 1.3128D+03 7.0753D+03 280.94 1.1794D+03 6.2133D+03 283.07 1.0175D+03 5.2668D+03 285.20 8.9229D+02 4.3491D+03 287.33 7.5759D+02 3.4818D+03 289.46 6.2212D+02 2.6590D+03 291.59 5.0560D+02 2.0018D+03 293.72 4.3736D+02 1.4824D+03 295.85 3.6186D+02 1.1128D+03 297.98 3.1005D+02 8.3065D+02 300.11 2.6086D+02 6.1688D+02 302.24 2.2998D+02 4.7017D+02 304.37 2.1617D+02 3.6497D+02 306.50 1.8656D+02 3.0663D+02 308.63 1.6434D+02 2.4849D+02 310.76 1.5216D+02 1.8399D+02 312.89 1.3374D+02 1.6280D+02 315.02 1.2921D+02 9.7542D+01 317.15 1.2968D+02 9.8039D+01 319.28 1.1409D+02 4.8470D+01 321.41 7.5926D+01 3.4327D+01 323.54 9.9018D+01 3.5813D+01 325.67 1.1646D+02 5.0411D+01 327.80 9.5023D+01 2.2956D+01 329.93 8.2652D+01 1.1055D+01 332.06 8.9633D+01 -1.7443D+00 334.19 1.0063D+02 1.9171D+01 336.32 6.6952D+01 1.7428D+01 338.45 7.2414D+01 -6.0521D+00 340.58 8.5823D+01 6.2488D+00 342.71 1.1620D+02 7.5799D+01 344.84 7.1541D+01 1.2192D+01 346.97 9.1333D+01 2.5357D+01 349.10 8.9943D+01 3.0737D+01 351.23 5.3713D+01 1.0587D+01 1Titrace Sylva Bordovska STANDARD DEVN. OF CALCULATED MOLAR ABSORPTIVITIES WAVELENGTH 1 2 270.29 3.9177D+01 5.2498D+01 272.42 3.5304D+01 4.7308D+01 274.55 3.0485D+01 4.0850D+01 276.68 2.6913D+01 3.6064D+01 278.81 3.0755D+01 4.1213D+01 280.94 2.2165D+01 2.9702D+01 283.07 1.8968D+01 2.5418D+01 285.20 2.0077D+01 2.6903D+01 287.33 1.5216D+01 2.0390D+01 289.46 1.1825D+01 1.5846D+01 291.59 1.6361D+01 2.1924D+01 293.72 1.1480D+01 1.5384D+01 295.85 1.1255D+01 1.5082D+01 297.98 1.1972D+01 1.6043D+01 300.11 1.0624D+01 1.4236D+01 302.24 6.5503D+00 8.7775D+00 304.37 7.3667D+00 9.8715D+00 306.50 1.0109D+01 1.3547D+01 308.63 6.6547D+00 8.9174D+00 310.76 8.7461D+00 1.1720D+01 312.89 9.5289D+00 1.2769D+01 315.02 9.2020D+00 1.2331D+01 317.15 8.8549D+00 1.1866D+01 319.28 7.4366D+00 9.9652D+00 321.41 4.3874D+00 5.8792D+00 323.54 5.7448D+00 7.6981D+00 325.67 5.7660D+00 7.7265D+00 327.80 5.0753D+00 6.8010D+00 329.93 9.5035D+00 1.2735D+01 332.06 7.8189D+00 1.0477D+01 334.19 8.6579D+00 1.1602D+01 336.32 6.3681D+00 8.5333D+00 338.45 9.3456D+00 1.2523D+01 340.58 6.7889D+00 9.0973D+00 342.71 6.9534D+00 9.3177D+00 344.84 1.4359D+01 1.9242D+01 346.97 8.0081D+00 1.0731D+01 349.10 6.4875D+00 8.6933D+00 351.23 1.0139D+01 1.3587D+01 1Titrace Sylva Bordovska 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 flur CHARACTER 1 IS USED TO REPRESENT THE SPECIES flur(1)H(1) 1 COMPARISON SPECTRA NUMBER 1 RESIDUAL 270.29 * LS *-9.7382D-04 272.42 * LS *-7.3132D-04 274.55 * LS * 2.3068D-04 276.68 * S * 2.8019D-04 278.81 * S *-5.0636D-05 280.94 * + S + + + + + + + + * 5.6388D-04 283.07 * LS * 4.8650D-04 285.20 * S * 6.7099D-04 287.33 * LS * 9.3818D-04 289.46 * LS * 1.3024D-03 291.59 * S * 1.0413D-03 293.72 * *T * 1.0980D-03 295.85 * *T * 1.3641D-03 297.98 * S * 1.2813D-03 300.11 *S * 9.4307D-04 302.24 *S + + + + + + + + + * 7.5003D-04 304.37 *S * 4.0162D-04 306.50 * * 1.0947D-03 308.63 * * 7.2116D-04 310.76 * * 7.5056D-04 312.89 * * 8.6184D-04 315.02 * *-1.5500D-05 317.15 * * 8.4425D-04 319.28 * *-1.4755D-04 321.41 * * 4.2288D-04 323.54 * + + + + + + + + + * 6.5389D-05 325.67 * * 3.9519D-04 327.80 * * 2.3912D-04 329.93 * * 6.1045D-04 332.06 * * 5.6036D-04 334.19 * *-3.2187D-05 336.32 * * 6.1684D-04 338.45 * * 3.8297D-05 340.58 * *-5.4727D-05 342.71 * * 3.3198D-04 344.84 * + + + + + + + + + * 5.3340D-04 346.97 * * 7.9704D-04 349.10 * * 3.3076D-04 351.23 * * 2.1322D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 1 = 7.0744D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 270.290 0.000 0.000 96.673 0.000 3.327 272.420 0.000 0.000 96.597 0.000 3.403 274.550 0.000 0.000 96.535 0.000 3.465 276.680 0.000 0.000 96.456 0.000 3.544 278.810 0.000 0.000 96.472 0.000 3.528 280.940 0.000 0.000 96.394 0.000 3.606 283.070 0.000 0.000 96.332 0.000 3.668 285.200 0.000 0.000 96.114 0.000 3.886 287.330 0.000 0.000 95.888 0.000 4.112 289.460 0.000 0.000 95.592 0.000 4.408 291.590 0.000 0.000 95.258 0.000 4.742 293.720 0.000 0.000 94.505 0.000 5.495 295.850 0.000 0.000 93.978 0.000 6.022 297.980 0.000 0.000 93.148 0.000 6.852 300.110 0.000 0.000 92.307 0.000 7.693 302.240 0.000 0.000 91.207 0.000 8.793 304.370 0.000 0.000 89.547 0.000 10.453 306.500 0.000 0.000 89.293 0.000 10.707 308.630 0.000 0.000 88.469 0.000 11.531 310.760 0.000 0.000 85.985 0.000 14.015 312.890 0.000 0.000 86.066 0.000 13.934 315.020 0.000 0.000 79.298 0.000 20.702 317.150 0.000 0.000 79.322 0.000 20.678 319.280 0.000 0.000 68.310 0.000 31.690 321.410 0.000 0.000 69.642 0.000 30.358 323.540 0.000 0.000 64.729 0.000 35.271 325.670 0.000 0.000 68.714 0.000 31.286 327.800 0.000 0.000 55.072 0.000 44.928 329.930 0.000 0.000 40.430 0.000 59.570 332.060 0.000 0.000 -10.956 0.000 110.956 334.190 0.000 0.000 49.152 0.000 50.848 336.320 0.000 0.000 56.911 0.000 43.089 338.450 0.000 0.000 -73.633 0.000 173.633 340.580 0.000 0.000 26.977 0.000 73.023 342.710 0.000 0.000 76.797 0.000 23.203 344.840 0.000 0.000 46.374 0.000 53.626 346.970 0.000 0.000 58.484 0.000 41.516 349.100 0.000 0.000 63.423 0.000 36.577 351.230 0.000 0.000 50.002 0.000 49.998 1 COMPARISON SPECTRA NUMBER 2 RESIDUAL 270.29 *1 LS * 1.3001D-03 272.42 *1 LS * 8.9259D-04 274.55 * LS * 4.2503D-04 276.68 * *T * 5.4142D-04 278.81 * LS * 8.5270D-04 280.94 * + S + + + + + + + + * 7.5847D-04 283.07 * LS * 6.0200D-04 285.20 * LS * 7.6732D-04 287.33 * LS *-1.0096D-04 289.46 * S *-6.0696D-04 291.59 * LS * 3.6861D-04 293.72 * S *-2.8004D-05 295.85 * *E *-6.2860D-04 297.98 * S *-7.9611D-04 300.11 *S *-2.9418D-04 302.24 *S + + + + + + + + + *-2.6141D-04 304.37 *S * 1.8665D-05 306.50 * *-6.3396D-04 308.63 * *-2.2891D-04 310.76 * * 1.6531D-05 312.89 * *-5.6706D-04 315.02 * * 5.6523D-04 317.15 * *-5.0738D-06 319.28 * * 5.2514D-04 321.41 * *-1.6297D-04 323.54 * + + + + + + + + + * 1.3860D-04 325.67 * *-1.2432D-04 327.80 * *-6.1227D-05 329.93 * * 3.1923D-04 332.06 * *-3.7617D-04 334.19 * * 5.0688D-04 336.32 * *-1.6132D-04 338.45 * * 1.7581D-04 340.58 * *-7.1545D-06 342.71 * *-5.1808D-04 344.84 * + + + + + + + + + *-1.1715D-03 346.97 * *-5.3361D-04 349.10 * *-3.2344D-04 351.23 * *-6.4580D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 2 = 5.4664D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 270.290 0.000 0.000 95.599 0.000 4.401 272.420 0.000 0.000 95.499 0.000 4.501 274.550 0.000 0.000 95.418 0.000 4.582 276.680 0.000 0.000 95.315 0.000 4.685 278.810 0.000 0.000 95.336 0.000 4.664 280.940 0.000 0.000 95.234 0.000 4.766 283.070 0.000 0.000 95.153 0.000 4.847 285.200 0.000 0.000 94.868 0.000 5.132 287.330 0.000 0.000 94.574 0.000 5.426 289.460 0.000 0.000 94.189 0.000 5.811 291.590 0.000 0.000 93.756 0.000 6.244 293.720 0.000 0.000 92.782 0.000 7.218 295.850 0.000 0.000 92.104 0.000 7.896 297.980 0.000 0.000 91.040 0.000 8.960 300.110 0.000 0.000 89.969 0.000 10.031 302.240 0.000 0.000 88.576 0.000 11.424 304.370 0.000 0.000 86.493 0.000 13.507 306.500 0.000 0.000 86.176 0.000 13.824 308.630 0.000 0.000 85.152 0.000 14.848 310.760 0.000 0.000 82.098 0.000 17.902 312.890 0.000 0.000 82.197 0.000 17.803 315.020 0.000 0.000 74.114 0.000 25.886 317.150 0.000 0.000 74.143 0.000 25.857 319.280 0.000 0.000 61.704 0.000 38.296 321.410 0.000 0.000 63.164 0.000 36.836 323.540 0.000 0.000 57.837 0.000 42.163 325.670 0.000 0.000 62.146 0.000 37.854 327.800 0.000 0.000 47.815 0.000 52.185 329.930 0.000 0.000 33.657 0.000 66.343 332.060 0.000 0.000 -7.969 0.000 107.969 334.190 0.000 0.000 41.946 0.000 58.054 336.320 0.000 0.000 49.679 0.000 50.321 338.450 0.000 0.000 -46.409 0.000 146.409 340.580 0.000 0.000 21.639 0.000 78.361 342.710 0.000 0.000 71.214 0.000 28.786 344.840 0.000 0.000 39.261 0.000 60.739 346.970 0.000 0.000 51.290 0.000 48.710 349.100 0.000 0.000 56.448 0.000 43.552 351.230 0.000 0.000 42.776 0.000 57.224 1 COMPARISON SPECTRA NUMBER 3 RESIDUAL 270.29 * 1 L S *-2.0415D-03 272.42 * 1 L S *-1.6891D-03 274.55 * 1 L S *-1.1745D-03 276.68 * 1 L S *-1.8510D-03 278.81 *1 LS *-1.9657D-03 280.94 *1 + S + + + + + + + + *-1.7605D-03 283.07 *1 L S *-1.4121D-03 285.20 *1 LS *-1.9823D-03 287.33 *1 LTE *-9.5337D-04 289.46 * LS *-7.2814D-04 291.59 * LS *-1.6866D-03 293.72 * LS *-1.0553D-03 295.85 *LS *-7.9896D-04 297.98 *S *-6.5165D-04 300.11 *S *-3.6512D-04 302.24 *S + + + + + + + + + *-2.4943D-04 304.37 * *-2.5706D-04 306.50 * *-3.0851D-04 308.63 * *-5.7311D-04 310.76 * *-1.1796D-03 312.89 * *-1.3300D-04 315.02 * *-9.7214D-04 317.15 * *-1.1297D-03 319.28 * *-3.2592D-04 321.41 * *-3.8420D-04 323.54 * + + + + + + + + + * 3.8996D-05 325.67 * *-7.3705D-04 327.80 * *-1.3770D-04 329.93 * *-4.0100D-04 332.06 * * 2.4972D-04 334.19 * *-3.8910D-04 336.32 * *-4.8893D-04 338.45 * *-1.8553D-04 340.58 * * 3.9874D-04 342.71 * * 5.2430D-05 344.84 * + + + + + + + + + *-3.9628D-04 346.97 * *-5.8701D-04 349.10 * * 1.8532D-04 351.23 * * 7.5057D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 3 = 1.0028D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 270.290 0.000 0.000 87.501 0.000 12.499 272.420 0.000 0.000 87.242 0.000 12.758 274.550 0.000 0.000 87.032 0.000 12.968 276.680 0.000 0.000 86.767 0.000 13.233 278.810 0.000 0.000 86.823 0.000 13.177 280.940 0.000 0.000 86.560 0.000 13.440 283.070 0.000 0.000 86.354 0.000 13.646 285.200 0.000 0.000 85.629 0.000 14.371 287.330 0.000 0.000 84.891 0.000 15.109 289.460 0.000 0.000 83.936 0.000 16.064 291.590 0.000 0.000 82.877 0.000 17.123 293.720 0.000 0.000 80.558 0.000 19.442 295.850 0.000 0.000 78.990 0.000 21.010 297.980 0.000 0.000 76.609 0.000 23.391 300.110 0.000 0.000 74.299 0.000 25.701 302.240 0.000 0.000 71.422 0.000 28.578 304.370 0.000 0.000 67.363 0.000 32.637 306.500 0.000 0.000 66.770 0.000 33.230 308.630 0.000 0.000 64.894 0.000 35.106 310.760 0.000 0.000 59.648 0.000 40.352 312.890 0.000 0.000 59.810 0.000 40.190 315.020 0.000 0.000 47.994 0.000 52.006 317.150 0.000 0.000 48.031 0.000 51.969 319.280 0.000 0.000 34.182 0.000 65.818 321.410 0.000 0.000 35.596 0.000 64.404 323.540 0.000 0.000 30.659 0.000 69.341 325.670 0.000 0.000 34.605 0.000 65.395 327.800 0.000 0.000 22.799 0.000 77.201 329.930 0.000 0.000 14.054 0.000 85.946 332.060 0.000 0.000 -2.437 0.000 102.437 334.190 0.000 0.000 18.890 0.000 81.110 336.320 0.000 0.000 24.140 0.000 75.860 338.450 0.000 0.000 -11.380 0.000 111.380 340.580 0.000 0.000 8.173 0.000 91.827 342.710 0.000 0.000 44.365 0.000 55.635 344.840 0.000 0.000 17.242 0.000 82.758 346.970 0.000 0.000 25.340 0.000 74.660 349.100 0.000 0.000 29.467 0.000 70.533 351.230 0.000 0.000 19.417 0.000 80.583 1 COMPARISON SPECTRA NUMBER 4 RESIDUAL 270.29 * 1 L S *-1.6485D-03 272.42 * 1 L S *-1.4286D-03 274.55 * 1 L TE *-2.5149D-03 276.68 * 1 L S *-1.6062D-03 278.81 * 1 L S *-1.7486D-03 280.94 *1 L+S + + + + + + + + *-1.9516D-03 283.07 *1 L S *-1.5818D-03 285.20 *1 LS *-1.5922D-03 287.33 *1 LS *-1.5022D-03 289.46 *1 LS *-9.2179D-04 291.59 * LS *-1.4015D-03 293.72 * S *-7.2972D-04 295.85 *LS *-6.6099D-04 297.98 *S *-5.2536D-04 300.11 *S *-1.0934D-03 302.24 *S + + + + + + + + + *-4.8356D-04 304.37 * *-3.8889D-04 306.50 * *-1.7302D-04 308.63 * *-3.7468D-04 310.76 * *-2.2663D-04 312.89 * *-3.7637D-04 315.02 * * 4.4742D-04 317.15 * *-2.4727D-04 319.28 * *-2.2607D-05 321.41 * *-1.3841D-04 323.54 * + + + + + + + + + *-6.2129D-04 325.67 * * 1.4661D-04 327.80 * *-4.4012D-04 329.93 * *-9.1691D-04 332.06 * *-1.0170D-03 334.19 * * 9.8006D-05 336.32 * *-4.8223D-04 338.45 * * 5.1116D-04 340.58 * *-1.7809D-04 342.71 * * 2.5146D-04 344.84 * + + + + + + + + + * 1.0103D-03 346.97 * * 4.1441D-04 349.10 * *-4.4854D-04 351.23 * *-4.2585D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 4 = 1.0099D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 270.290 0.000 0.000 83.846 0.000 16.154 272.420 0.000 0.000 83.525 0.000 16.475 274.550 0.000 0.000 83.266 0.000 16.734 276.680 0.000 0.000 82.939 0.000 17.061 278.810 0.000 0.000 83.007 0.000 16.993 280.940 0.000 0.000 82.683 0.000 17.317 283.070 0.000 0.000 82.430 0.000 17.570 285.200 0.000 0.000 81.541 0.000 18.459 287.330 0.000 0.000 80.640 0.000 19.360 289.460 0.000 0.000 79.482 0.000 20.518 291.590 0.000 0.000 78.206 0.000 21.794 293.720 0.000 0.000 75.441 0.000 24.559 295.850 0.000 0.000 73.596 0.000 26.404 297.980 0.000 0.000 70.829 0.000 29.171 300.110 0.000 0.000 68.186 0.000 31.814 302.240 0.000 0.000 64.948 0.000 35.052 304.370 0.000 0.000 60.477 0.000 39.523 306.500 0.000 0.000 59.834 0.000 40.166 308.630 0.000 0.000 57.814 0.000 42.186 310.760 0.000 0.000 52.288 0.000 47.712 312.890 0.000 0.000 52.456 0.000 47.544 315.020 0.000 0.000 40.625 0.000 59.375 317.150 0.000 0.000 40.660 0.000 59.340 319.280 0.000 0.000 27.800 0.000 72.200 321.410 0.000 0.000 29.066 0.000 70.934 323.540 0.000 0.000 24.688 0.000 75.312 325.670 0.000 0.000 28.177 0.000 71.823 327.800 0.000 0.000 17.962 0.000 82.038 329.930 0.000 0.000 10.812 0.000 89.188 332.060 0.000 0.000 -1.795 0.000 101.795 334.190 0.000 0.000 14.724 0.000 85.276 336.320 0.000 0.000 19.088 0.000 80.912 338.450 0.000 0.000 -8.196 0.000 108.196 340.580 0.000 0.000 6.190 0.000 93.810 342.710 0.000 0.000 37.154 0.000 62.846 344.840 0.000 0.000 13.380 0.000 86.620 346.970 0.000 0.000 20.104 0.000 79.896 349.100 0.000 0.000 23.648 0.000 76.352 351.230 0.000 0.000 15.156 0.000 84.844 1 COMPARISON SPECTRA NUMBER 5 RESIDUAL 270.29 * 1 L S * 5.4131D-03 272.42 * 1 L S * 4.8352D-03 274.55 * 1 L S * 4.0575D-03 276.68 * 1 L S * 3.5676D-03 278.81 * 1 L S * 3.7226D-03 280.94 * 1 L S + + + + + + + + + * 2.4028D-03 283.07 * 1 L S * 2.0777D-03 285.20 *1 L S * 1.8614D-03 287.33 *1 LET * 1.7001D-03 289.46 *1LS * 7.1853D-04 291.59 *1*T * 1.1253D-03 293.72 *LS *-1.3892D-04 295.85 *S * 6.0408D-05 297.98 *S * 8.1556D-04 300.11 *S * 6.9343D-04 302.24 * + + + + + + + + + *-3.7195D-04 304.37 * * 3.7492D-04 306.50 * *-9.8689D-04 308.63 * *-2.6635D-04 310.76 * *-1.2680D-04 312.89 * *-3.5623D-04 315.02 * *-4.6353D-04 317.15 * *-5.0406D-05 319.28 * * 1.9234D-04 321.41 * *-1.3719D-04 323.54 * + + + + + + + + + * 4.9463D-04 325.67 * * 4.2721D-04 327.80 * * 1.3610D-04 329.93 * *-4.4857D-04 332.06 * * 3.5272D-04 334.19 * *-7.3519D-04 336.32 * * 6.6470D-05 338.45 * *-5.7860D-04 340.58 * *-2.7999D-04 342.71 * *-7.9922D-05 344.84 * + + + + + + + + + * 9.5228D-04 346.97 * *-6.9935D-04 349.10 * * 3.4947D-04 351.23 * * 7.7500D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 5 = 1.7824D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 270.290 0.000 0.000 73.597 0.000 26.403 272.420 0.000 0.000 73.138 0.000 26.862 274.550 0.000 0.000 72.768 0.000 27.232 276.680 0.000 0.000 72.305 0.000 27.695 278.810 0.000 0.000 72.401 0.000 27.599 280.940 0.000 0.000 71.943 0.000 28.057 283.070 0.000 0.000 71.587 0.000 28.413 285.200 0.000 0.000 70.347 0.000 29.653 287.330 0.000 0.000 69.107 0.000 30.893 289.460 0.000 0.000 67.536 0.000 32.464 291.590 0.000 0.000 65.836 0.000 34.164 293.720 0.000 0.000 62.260 0.000 37.740 295.850 0.000 0.000 59.950 0.000 40.050 297.980 0.000 0.000 56.597 0.000 43.403 300.110 0.000 0.000 53.510 0.000 46.490 302.240 0.000 0.000 49.876 0.000 50.124 304.370 0.000 0.000 45.109 0.000 54.891 306.500 0.000 0.000 44.445 0.000 55.555 308.630 0.000 0.000 42.396 0.000 57.604 310.760 0.000 0.000 37.049 0.000 62.951 312.890 0.000 0.000 37.206 0.000 62.794 315.020 0.000 0.000 26.871 0.000 73.129 317.150 0.000 0.000 26.899 0.000 73.101 319.280 0.000 0.000 17.135 0.000 82.865 321.410 0.000 0.000 18.036 0.000 81.964 323.540 0.000 0.000 14.969 0.000 85.031 325.670 0.000 0.000 17.402 0.000 82.598 327.800 0.000 0.000 10.521 0.000 89.479 329.930 0.000 0.000 6.113 0.000 93.887 332.060 0.000 0.000 -0.956 0.000 100.956 334.190 0.000 0.000 8.486 0.000 91.514 336.320 0.000 0.000 11.245 0.000 88.755 338.450 0.000 0.000 -4.240 0.000 104.240 340.580 0.000 0.000 3.423 0.000 96.577 342.710 0.000 0.000 24.098 0.000 75.902 344.840 0.000 0.000 7.660 0.000 92.340 346.970 0.000 0.000 11.905 0.000 88.095 349.100 0.000 0.000 14.261 0.000 85.739 351.230 0.000 0.000 8.754 0.000 91.246 1 COMPARISON SPECTRA NUMBER 6 RESIDUAL 270.29 * 1 L S * 2.0737D-03 272.42 * 1 L S * 2.0870D-03 274.55 * 1 L S * 1.5075D-03 276.68 * 1 L S * 1.2424D-03 278.81 * 1 L S * 2.1395D-03 280.94 * 1 L S + + + + + + + + + * 8.4715D-04 283.07 * 1 L S * 5.6027D-04 285.20 * 1L S * 6.9903D-04 287.33 *1L S * 1.9982D-04 289.46 *1LS * 4.0409D-07 291.59 **S * 1.9902D-04 293.72 **S *-9.9849D-05 295.85 *S * 3.1567D-04 297.98 *S *-5.6875D-04 300.11 *S *-5.7069D-04 302.24 * + + + + + + + + + * 1.3547D-05 304.37 * *-7.2250D-04 306.50 * * 3.8891D-04 308.63 * * 5.2101D-04 310.76 * * 2.2078D-04 312.89 * *-3.3448D-05 315.02 * * 3.1412D-05 317.15 * *-2.6955D-04 319.28 * *-9.3800D-04 321.41 * * 1.6222D-04 323.54 * + + + + + + + + + *-1.8588D-04 325.67 * *-2.9185D-04 327.80 * * 4.9589D-04 329.93 * *-2.7418D-04 332.06 * * 5.0786D-05 334.19 * *-7.1854D-04 336.32 * *-4.5618D-05 338.45 * *-8.2583D-04 340.58 * *-1.3293D-04 342.71 * *-2.9706D-04 344.84 * + + + + + + + + + *-4.0867D-04 346.97 * * 2.3937D-04 349.10 * * 1.7910D-04 351.23 * *-1.6907D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 6 = 7.8501D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 270.290 0.000 0.000 66.449 0.000 33.551 272.420 0.000 0.000 65.923 0.000 34.077 274.550 0.000 0.000 65.501 0.000 34.499 276.680 0.000 0.000 64.973 0.000 35.027 278.810 0.000 0.000 65.083 0.000 34.917 280.940 0.000 0.000 64.563 0.000 35.437 283.070 0.000 0.000 64.160 0.000 35.840 285.200 0.000 0.000 62.765 0.000 37.235 287.330 0.000 0.000 61.381 0.000 38.619 289.460 0.000 0.000 59.647 0.000 40.353 291.590 0.000 0.000 57.792 0.000 42.208 293.720 0.000 0.000 53.963 0.000 46.037 295.850 0.000 0.000 51.540 0.000 48.460 297.980 0.000 0.000 48.093 0.000 51.907 300.110 0.000 0.000 44.989 0.000 55.011 302.240 0.000 0.000 41.418 0.000 58.582 304.370 0.000 0.000 36.864 0.000 63.136 306.500 0.000 0.000 36.242 0.000 63.758 308.630 0.000 0.000 34.337 0.000 65.663 310.760 0.000 0.000 29.487 0.000 70.513 312.890 0.000 0.000 29.627 0.000 70.373 315.020 0.000 0.000 20.703 0.000 79.297 317.150 0.000 0.000 20.727 0.000 79.273 319.280 0.000 0.000 12.810 0.000 87.190 321.410 0.000 0.000 13.521 0.000 86.479 323.540 0.000 0.000 11.118 0.000 88.882 325.670 0.000 0.000 13.021 0.000 86.979 327.800 0.000 0.000 7.710 0.000 92.290 329.930 0.000 0.000 4.421 0.000 95.579 332.060 0.000 0.000 -0.678 0.000 100.678 334.190 0.000 0.000 6.181 0.000 93.819 336.320 0.000 0.000 8.259 0.000 91.741 338.450 0.000 0.000 -2.976 0.000 102.976 340.580 0.000 0.000 2.456 0.000 97.544 342.710 0.000 0.000 18.406 0.000 81.594 344.840 0.000 0.000 5.566 0.000 94.434 346.970 0.000 0.000 8.760 0.000 91.240 349.100 0.000 0.000 10.569 0.000 89.431 351.230 0.000 0.000 6.381 0.000 93.619 1 COMPARISON SPECTRA NUMBER 7 RESIDUAL 270.29 * 1L S *-1.7190D-03 272.42 * 1L S *-1.9325D-03 274.55 * 1L S *-1.5689D-03 276.68 * 1L S *-1.4274D-03 278.81 * 1L S *-1.7748D-03 280.94 * 1L S + + + + + + + + + *-7.6338D-04 283.07 * 1L S *-1.0273D-03 285.20 * * S *-4.0266D-04 287.33 *1LS *-3.8432D-04 289.46 ** S *-2.7609D-04 291.59 **S * 2.5588D-06 293.72 *S * 2.4320D-04 295.85 *S *-4.9843D-04 297.98 *S *-3.2321D-04 300.11 *S *-1.4121D-04 302.24 * + + + + + + + + + * 4.4263D-05 304.37 * *-4.1564D-04 306.50 * *-2.0969D-06 308.63 * * 6.9181D-05 310.76 * * 5.9536D-04 312.89 * * 8.8642D-04 315.02 * * 1.5080D-04 317.15 * * 1.4675D-04 319.28 * *-1.8711D-04 321.41 * * 2.6339D-04 323.54 * + + + + + + + + + *-3.6819D-04 325.67 * * 2.1431D-04 327.80 * * 6.3078D-05 329.93 * *-1.2238D-04 332.06 * * 1.7589D-04 334.19 * * 8.9371D-04 336.32 * * 6.3226D-04 338.45 * * 2.3352D-04 340.58 * * 5.7971D-04 342.71 * * 8.9346D-04 344.84 * + + + + + + + + + * 1.1336D-03 346.97 * * 3.5359D-05 349.10 * *-1.9113D-04 351.23 * * 8.5708D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 7 = 7.6454D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 270.290 0.000 0.000 56.689 0.000 43.311 272.420 0.000 0.000 56.111 0.000 43.889 274.550 0.000 0.000 55.650 0.000 44.350 276.680 0.000 0.000 55.074 0.000 44.926 278.810 0.000 0.000 55.193 0.000 44.807 280.940 0.000 0.000 54.629 0.000 45.371 283.070 0.000 0.000 54.193 0.000 45.807 285.200 0.000 0.000 52.696 0.000 47.304 287.330 0.000 0.000 51.229 0.000 48.771 289.460 0.000 0.000 49.414 0.000 50.586 291.590 0.000 0.000 47.503 0.000 52.497 293.720 0.000 0.000 43.651 0.000 56.349 295.850 0.000 0.000 41.276 0.000 58.724 297.980 0.000 0.000 37.977 0.000 62.023 300.110 0.000 0.000 35.085 0.000 64.915 302.240 0.000 0.000 31.845 0.000 68.155 304.370 0.000 0.000 27.844 0.000 72.156 306.500 0.000 0.000 27.308 0.000 72.692 308.630 0.000 0.000 25.683 0.000 74.317 310.760 0.000 0.000 21.652 0.000 78.348 312.890 0.000 0.000 21.766 0.000 78.234 315.020 0.000 0.000 14.715 0.000 85.285 317.150 0.000 0.000 14.733 0.000 85.267 319.280 0.000 0.000 8.850 0.000 91.150 321.410 0.000 0.000 9.365 0.000 90.635 323.540 0.000 0.000 7.635 0.000 92.365 325.670 0.000 0.000 9.002 0.000 90.998 327.800 0.000 0.000 5.232 0.000 94.768 329.930 0.000 0.000 2.966 0.000 97.034 332.060 0.000 0.000 -0.447 0.000 100.447 334.190 0.000 0.000 4.172 0.000 95.828 336.320 0.000 0.000 5.615 0.000 94.385 338.450 0.000 0.000 -1.947 0.000 101.947 340.580 0.000 0.000 1.637 0.000 98.363 342.710 0.000 0.000 12.974 0.000 87.026 344.840 0.000 0.000 3.749 0.000 96.251 346.970 0.000 0.000 5.967 0.000 94.033 349.100 0.000 0.000 7.245 0.000 92.755 351.230 0.000 0.000 4.311 0.000 95.689 1 COMPARISON SPECTRA NUMBER 8 RESIDUAL 270.29 * * S *-1.1909D-03 272.42 * * S *-9.6560D-04 274.55 * L1 S *-3.1707D-04 276.68 * * S *-6.4322D-04 278.81 * * S *-9.4332D-04 280.94 * L1 S + + + + + + + + + *-6.7903D-04 283.07 * * S *-4.2485D-04 285.20 *L1 S *-7.9844D-04 287.33 *L1S *-3.0110D-04 289.46 **S *-1.2743D-04 291.59 *1S *-5.8076D-04 293.72 *S *-3.5585D-04 295.85 *S * 4.1840D-04 297.98 *S * 7.0707D-04 300.11 * * 6.6616D-04 302.24 * + + + + + + + + + * 9.5298D-06 304.37 * * 3.7579D-04 306.50 * *-1.9300D-05 308.63 * *-2.3054D-05 310.76 * *-1.0816D-04 312.89 * *-7.4100D-04 315.02 * *-5.6655D-04 317.15 * * 5.8135D-04 319.28 * * 4.5068D-04 321.41 * * 2.3932D-04 323.54 * + + + + + + + + + * 4.7521D-04 325.67 * * 5.6877D-05 327.80 * *-4.9131D-04 329.93 * * 1.9640D-04 332.06 * * 3.4863D-04 334.19 * * 3.4048D-04 336.32 * *-7.5302D-05 338.45 * *-4.5512D-04 340.58 * *-7.9193D-04 342.71 * *-3.6187D-04 344.84 * + + + + + + + + + *-7.3005D-04 346.97 * * 2.2384D-04 349.10 * *-6.3203D-04 351.23 * *-1.0875D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 8 = 5.6727D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 270.290 0.000 0.000 48.788 0.000 51.212 272.420 0.000 0.000 48.201 0.000 51.799 274.550 0.000 0.000 47.734 0.000 52.266 276.680 0.000 0.000 47.153 0.000 52.847 278.810 0.000 0.000 47.273 0.000 52.727 280.940 0.000 0.000 46.706 0.000 53.294 283.070 0.000 0.000 46.268 0.000 53.732 285.200 0.000 0.000 44.776 0.000 55.224 287.330 0.000 0.000 43.328 0.000 56.672 289.460 0.000 0.000 41.554 0.000 58.446 291.590 0.000 0.000 39.709 0.000 60.291 293.720 0.000 0.000 36.054 0.000 63.946 295.850 0.000 0.000 33.844 0.000 66.156 297.980 0.000 0.000 30.828 0.000 69.172 300.110 0.000 0.000 28.232 0.000 71.768 302.240 0.000 0.000 25.378 0.000 74.622 304.370 0.000 0.000 21.927 0.000 78.073 306.500 0.000 0.000 21.472 0.000 78.528 308.630 0.000 0.000 20.098 0.000 79.902 310.760 0.000 0.000 16.746 0.000 83.254 312.890 0.000 0.000 16.840 0.000 83.160 315.020 0.000 0.000 11.157 0.000 88.843 317.150 0.000 0.000 11.172 0.000 88.828 319.280 0.000 0.000 6.601 0.000 93.399 321.410 0.000 0.000 6.995 0.000 93.005 323.540 0.000 0.000 5.675 0.000 94.325 325.670 0.000 0.000 6.717 0.000 93.283 327.800 0.000 0.000 3.863 0.000 96.137 329.930 0.000 0.000 2.177 0.000 97.823 332.060 0.000 0.000 -0.325 0.000 100.325 334.190 0.000 0.000 3.072 0.000 96.928 336.320 0.000 0.000 4.150 0.000 95.850 338.450 0.000 0.000 -1.410 0.000 101.410 340.580 0.000 0.000 1.197 0.000 98.803 342.710 0.000 0.000 9.789 0.000 90.211 344.840 0.000 0.000 2.757 0.000 97.243 346.970 0.000 0.000 4.415 0.000 95.585 349.100 0.000 0.000 5.379 0.000 94.621 351.230 0.000 0.000 3.175 0.000 96.825 1 COMPARISON SPECTRA NUMBER 9 RESIDUAL 270.29 * L1 TE *-1.2134D-03 272.42 * L 1 S *-1.0678D-03 274.55 * L 1 S *-6.4532D-04 276.68 * L 1 S *-1.0360D-04 278.81 * L1 S *-2.3181D-04 280.94 *L 1 S + + + + + + + + + * 5.8235D-04 283.07 *L1 S * 7.1981D-04 285.20 *L1S * 7.7707D-04 287.33 *L1S * 4.0396D-04 289.46 *1S * 6.3923D-04 291.59 **T * 9.3220D-04 293.72 *S * 1.0666D-03 295.85 *S * 4.2851D-04 297.98 *S * 6.1201D-05 300.11 * * 1.6209D-04 302.24 * + + + + + + + + + * 5.4908D-04 304.37 * * 6.1321D-04 306.50 * * 6.4022D-04 308.63 * * 1.5480D-04 310.76 * * 5.7966D-05 312.89 * * 4.5891D-04 315.02 * * 8.2293D-04 317.15 * * 1.2978D-04 319.28 * * 4.5311D-04 321.41 * *-2.6506D-04 323.54 * + + + + + + + + + *-3.7422D-05 325.67 * *-8.6971D-05 327.80 * * 1.9619D-04 329.93 * * 1.0371D-03 332.06 * *-3.4492D-04 334.19 * * 3.5974D-05 336.32 * *-6.2129D-05 338.45 * * 1.0864D-03 340.58 * * 4.6640D-04 342.71 * *-2.7244D-04 344.84 * + + + + + + + + + *-9.2314D-04 346.97 * * 1.0996D-04 349.10 * * 5.5056D-04 351.23 * * 5.0379D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 9 = 6.0223D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 270.290 0.000 0.000 39.453 0.000 60.547 272.420 0.000 0.000 38.893 0.000 61.107 274.550 0.000 0.000 38.449 0.000 61.551 276.680 0.000 0.000 37.900 0.000 62.100 278.810 0.000 0.000 38.013 0.000 61.987 280.940 0.000 0.000 37.478 0.000 62.522 283.070 0.000 0.000 37.067 0.000 62.933 285.200 0.000 0.000 35.674 0.000 64.326 287.330 0.000 0.000 34.337 0.000 65.663 289.460 0.000 0.000 32.719 0.000 67.281 291.590 0.000 0.000 31.057 0.000 68.943 293.720 0.000 0.000 27.831 0.000 72.169 295.850 0.000 0.000 25.921 0.000 74.079 297.980 0.000 0.000 23.361 0.000 76.639 300.110 0.000 0.000 21.202 0.000 78.798 302.240 0.000 0.000 18.872 0.000 81.128 304.370 0.000 0.000 16.115 0.000 83.885 306.500 0.000 0.000 15.755 0.000 84.245 308.630 0.000 0.000 14.679 0.000 85.321 310.760 0.000 0.000 12.094 0.000 87.906 312.890 0.000 0.000 12.166 0.000 87.834 315.020 0.000 0.000 7.910 0.000 92.090 317.150 0.000 0.000 7.921 0.000 92.079 319.280 0.000 0.000 4.611 0.000 95.389 321.410 0.000 0.000 4.892 0.000 95.108 323.540 0.000 0.000 3.953 0.000 96.047 325.670 0.000 0.000 4.694 0.000 95.306 327.800 0.000 0.000 2.675 0.000 97.325 329.930 0.000 0.000 1.499 0.000 98.501 332.060 0.000 0.000 -0.222 0.000 100.222 334.190 0.000 0.000 2.122 0.000 97.878 336.320 0.000 0.000 2.877 0.000 97.123 338.450 0.000 0.000 -0.960 0.000 100.960 340.580 0.000 0.000 0.822 0.000 99.178 342.710 0.000 0.000 6.909 0.000 93.091 344.840 0.000 0.000 1.902 0.000 98.098 346.970 0.000 0.000 3.062 0.000 96.938 349.100 0.000 0.000 3.743 0.000 96.257 351.230 0.000 0.000 2.193 0.000 97.807