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 300.1 TO 351.2 AT 2.1 INTERVALS ABSORBANCE MATRIX FOR 8 SOLUTIONS AND 25 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 1 0.3723 0.3116 0.2584 0.2059 0.1635 0.1245 0.0954 0.0709 0.0530 0.0402 0.0292 0.0220 0.0175 0.0119 0.0102 0.0088 0.0056 0.0065 0.0059 0.0049 0.0032 0.0031 0.0046 0.0038 0.0026 2 0.1276 0.1087 0.0893 0.0731 0.0588 0.0469 0.0366 0.0293 0.0234 0.0198 0.0159 0.0122 0.0129 0.0092 0.0093 0.0084 0.0072 0.0093 0.0065 0.0074 0.0062 0.0069 0.0064 0.0073 0.0060 3 0.1122 0.0961 0.0797 0.0648 0.0524 0.0419 0.0336 0.0256 0.0217 0.0176 0.0142 0.0106 0.0126 0.0108 0.0102 0.0093 0.0066 0.0087 0.0065 0.0085 0.0059 0.0057 0.0068 0.0065 0.0067 4 0.1014 0.0859 0.0708 0.0577 0.0473 0.0383 0.0299 0.0240 0.0189 0.0166 0.0133 0.0107 0.0107 0.0091 0.0101 0.0089 0.0072 0.0084 0.0068 0.0077 0.0059 0.0061 0.0064 0.0075 0.0061 5 0.0910 0.0784 0.0652 0.0531 0.0428 0.0345 0.0285 0.0219 0.0180 0.0158 0.0139 0.0112 0.0100 0.0097 0.0085 0.0096 0.0077 0.0081 0.0058 0.0069 0.0072 0.0070 0.0067 0.0063 0.0063 6 0.0817 0.0703 0.0589 0.0477 0.0390 0.0315 0.0252 0.0201 0.0167 0.0140 0.0116 0.0094 0.0101 0.0075 0.0087 0.0092 0.0067 0.0081 0.0079 0.0065 0.0057 0.0064 0.0069 0.0051 0.0058 7 0.0741 0.0643 0.0532 0.0429 0.0358 0.0289 0.0230 0.0193 0.0159 0.0136 0.0115 0.0099 0.0097 0.0091 0.0090 0.0079 0.0064 0.0076 0.0066 0.0071 0.0061 0.0057 0.0064 0.0066 0.0073 8 0.0682 0.0584 0.0494 0.0416 0.0326 0.0268 0.0216 0.0175 0.0149 0.0131 0.0118 0.0091 0.0106 0.0092 0.0093 0.0087 0.0068 0.0080 0.0062 0.0062 0.0061 0.0075 0.0064 0.0073 0.0073 TRACE= 0.077190 FOR SECOND MOMENT OF ABSORBANCE MATRIX (SQUARE MATRIX) OF N= 25 COLUMNS AND 8 ROWS I(RANK) EIGENVALUE SUM OF EIGENV. TRACE MINUS SUM OF E. DEGREE OF FR. RESID.STAND.DEV. 1 0.076822 0.076822 0.000368 24 0.003914 2 0.000363 0.077185 0.000005 23 0.000469 3 0.000001 0.077186 0.000004 22 0.000412 4 0.000001 0.077188 0.000003 21 0.000350 5 0.000001 0.077188 0.000002 20 0.000291 6 0.000001 0.077189 0.000001 19 0.000218 7 0.000001 0.077190 0.000000 18 0.000141 8 0.000000 0.077190 0.000000 17 0.000000 9 0.000000 0.077190 0.000000 16 0.000000 10 0.000000 0.077190 0.000000 15 0.000000 11 0.000000 0.077190 0.000000 14 0.000000 12 0.000000 0.077190 0.000000 13 0.000000 13 0.000000 0.077190 0.000000 12 0.000000 14 0.000000 0.077190 0.000000 11 0.000000 15 0.000000 0.077190 0.000000 10 0.000000 16 0.000000 0.077190 0.000000 9 0.000000 17 0.000000 0.077190 0.000000 8 0.000000 18 0.000000 0.077190 0.000000 7 0.000000 19 0.000000 0.077190 0.000000 6 0.000000 20 0.000000 0.077190 0.000000 5 0.000000 21 0.000000 0.077190 0.000000 4 0.000000 22 0.000000 0.077190 0.000000 3 0.000000 23 0.000000 0.077190 0.000000 2 0.000000 24 0.000000 0.077190 0.000000 1 0.000000 SEARCH OF FATAL ABSORBANCE VALUES AND FOLLOWING CORRECTIONS SOL. WAVELENGTH AND CORRECTION 4 16 0.000 7 16 0.000 TRACE= 0.077190 FOR SECOND MOMENT OF ABSORBANCE MATRIX (SQUARE MATRIX) OF N= 25 COLUMNS AND 8 ROWS I(RANK) EIGENVALUE SUM OF EIGENV. TRACE MINUS SUM OF E. DEGREE OF FR. RESID.STAND.DEV. 1 0.076822 0.076822 0.000368 24 0.003914 2 0.000363 0.077185 0.000005 23 0.000468 3 0.000001 0.077186 0.000004 22 0.000410 4 0.000001 0.077187 0.000003 21 0.000347 5 0.000001 0.077188 0.000002 20 0.000285 6 0.000001 0.077189 0.000001 19 0.000209 7 0.000001 0.077190 0.000000 18 0.000126 8 0.000000 0.077190 0.000000 17 0.000000 9 0.000000 0.077190 0.000000 16 0.000000 10 0.000000 0.077190 0.000000 15 0.000000 11 0.000000 0.077190 0.000000 14 0.000000 12 0.000000 0.077190 0.000000 13 0.000000 13 0.000000 0.077190 0.000000 12 0.000000 14 0.000000 0.077190 0.000000 11 0.000000 15 0.000000 0.077190 0.000000 10 0.000000 16 0.000000 0.077190 0.000000 9 0.000000 17 0.000000 0.077190 0.000000 8 0.000000 18 0.000000 0.077190 0.000000 7 0.000000 19 0.000000 0.077190 0.000000 6 0.000000 20 0.000000 0.077190 0.000000 5 0.000000 21 0.000000 0.077190 0.000000 4 0.000000 22 0.000000 0.077190 0.000000 3 0.000000 23 0.000000 0.077190 0.000000 2 0.000000 24 0.000000 0.077190 0.000000 1 0.000000 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 4.9755D-05 0.0000D-01 5.926 1.000 0.00 0.00 0.00 0.00 0.02********** 2 0.0000D-01 0.0000D-01 4.9742D-05 0.0000D-01 4.126 1.000 0.00 0.00 0.00 0.00 1.50********** 3 0.0000D-01 0.0000D-01 4.9740D-05 0.0000D-01 3.970 1.000 0.00 0.00 0.00 0.00 2.15********** 4 0.0000D-01 0.0000D-01 4.9738D-05 0.0000D-01 3.836 1.000 0.00 0.00 0.00 0.00 2.93********** 5 0.0000D-01 0.0000D-01 4.9736D-05 0.0000D-01 3.766 1.000 0.00 0.00 0.00 0.00 3.45********** 6 0.0000D-01 0.0000D-01 4.9732D-05 0.0000D-01 3.584 1.000 0.00 0.00 0.00 0.00 5.24********** 7 0.0000D-01 0.0000D-01 4.9727D-05 0.0000D-01 3.433 1.000 0.00 0.00 0.00 0.00 7.42********** 8 0.0000D-01 0.0000D-01 4.9718D-05 0.0000D-01 3.258 1.000 0.00 0.00 0.00 0.00 11.10********** INTERMEDIATE CALCULATIONS COEFFICIENT MATRIX CC = 0.849292D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.367380D-02 DE = -0.360525D-03 BC(INVERT) = 0.117745D+03 CORRELATION MATRIX 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA WITH THE INPUT#CONSTANTS IS 3.3846D-03 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.7575D-03 1 4.5674 0.0191 SHIFT= -0.4326 1 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.357596D-01 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.360514D-02 DE = -0.734539D-03 BC(INVERT) = 0.279645D+02 CORRELATION MATRIX 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 8.0210D-04 1 4.6682 0.0042 SHIFT= 0.1008 2 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.268108D-01 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.231664D-03 DE = -0.640934D-03 BC(INVERT) = 0.372984D+02 CORRELATION MATRIX 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 7.9363D-04 1 4.6769 0.0048 SHIFT= 0.0086 3 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.261157D-01 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.284963D-05 DE = -0.632829D-03 BC(INVERT) = 0.382911D+02 CORRELATION MATRIX 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 7.9363D-04 1 4.6770 0.0049 SHIFT= 0.0001 4 CYCLE(S) CALCULATED *** CONVERGENCE ACHIEVED IN 4 CYCLES *** ***************************************************************************************************************************** ABSORBANCE MATRIX FOR 8 SOLUTIONS AND 25 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 1 0.3723 0.3116 0.2584 0.2059 0.1635 0.1245 0.0954 0.0709 0.0530 0.0402 0.0292 0.0220 0.0175 0.0119 0.0102 0.0088 0.0056 0.0065 0.0059 0.0049 0.0032 0.0031 0.0046 0.0038 0.0026 2 0.1276 0.1087 0.0893 0.0731 0.0588 0.0469 0.0366 0.0293 0.0234 0.0198 0.0159 0.0122 0.0129 0.0092 0.0093 0.0084 0.0072 0.0093 0.0065 0.0074 0.0062 0.0069 0.0064 0.0073 0.0060 3 0.1122 0.0961 0.0797 0.0648 0.0524 0.0419 0.0336 0.0256 0.0217 0.0176 0.0142 0.0106 0.0126 0.0108 0.0102 0.0093 0.0066 0.0087 0.0065 0.0085 0.0059 0.0057 0.0068 0.0065 0.0067 4 0.1014 0.0859 0.0708 0.0577 0.0473 0.0383 0.0299 0.0240 0.0189 0.0166 0.0133 0.0107 0.0107 0.0091 0.0101 0.0085 0.0072 0.0084 0.0068 0.0077 0.0059 0.0061 0.0064 0.0075 0.0061 5 0.0910 0.0784 0.0652 0.0531 0.0428 0.0345 0.0285 0.0219 0.0180 0.0158 0.0139 0.0112 0.0100 0.0097 0.0085 0.0096 0.0077 0.0081 0.0058 0.0069 0.0072 0.0070 0.0067 0.0063 0.0063 6 0.0817 0.0703 0.0589 0.0477 0.0390 0.0315 0.0252 0.0201 0.0167 0.0140 0.0116 0.0094 0.0101 0.0075 0.0087 0.0092 0.0067 0.0081 0.0079 0.0065 0.0057 0.0064 0.0069 0.0051 0.0058 7 0.0741 0.0643 0.0532 0.0429 0.0358 0.0289 0.0230 0.0193 0.0159 0.0136 0.0115 0.0099 0.0097 0.0091 0.0090 0.0083 0.0064 0.0076 0.0066 0.0071 0.0061 0.0057 0.0064 0.0066 0.0073 8 0.0682 0.0584 0.0494 0.0416 0.0326 0.0268 0.0216 0.0175 0.0149 0.0131 0.0118 0.0091 0.0106 0.0092 0.0093 0.0087 0.0068 0.0080 0.0062 0.0062 0.0061 0.0075 0.0064 0.0073 0.0073 ***************************************************************************************************************************** RESIDUAL MATRIX FOR 8 SOLUTIONS AND 25 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 1 -0.0001 0.0000 -0.0002 -0.0001 0.0000 0.0002 0.0001 0.0001 0.0002 0.0002 0.0001 0.0000 0.0003 0.0001 0.0001 0.0000 0.0001 0.0003 0.0000 0.0003 0.0001 0.0001 0.0001 0.0002 0.0000 2 0.0020 0.0014 0.0020 0.0008 0.0007 0.0001 0.0004 -0.0005 -0.0005 -0.0009 -0.0006 -0.0003 -0.0011 0.0004 0.0001 0.0004 -0.0005 -0.0012 0.0000 -0.0005 -0.0004 -0.0008 -0.0001 -0.0010 -0.0001 3 -0.0011 -0.0013 -0.0011 -0.0009 -0.0008 -0.0009 -0.0010 -0.0001 -0.0011 -0.0003 0.0000 0.0005 -0.0012 -0.0014 -0.0008 -0.0004 0.0002 -0.0005 0.0001 -0.0015 0.0001 0.0005 -0.0004 0.0000 -0.0005 4 -0.0029 -0.0018 -0.0009 -0.0007 -0.0012 -0.0013 -0.0005 -0.0007 0.0002 -0.0004 0.0001 -0.0001 0.0003 0.0002 -0.0008 0.0004 -0.0002 -0.0002 -0.0002 -0.0006 0.0002 0.0003 0.0001 -0.0009 0.0003 5 0.0019 0.0012 0.0008 0.0008 0.0009 0.0007 -0.0004 0.0004 0.0004 -0.0001 -0.0008 -0.0008 0.0009 -0.0005 0.0008 -0.0007 -0.0007 0.0002 0.0008 0.0002 -0.0010 -0.0005 -0.0001 0.0003 0.0002 6 -0.0004 -0.0003 -0.0008 -0.0001 -0.0002 0.0000 0.0001 0.0003 0.0002 0.0007 0.0008 0.0006 0.0005 0.0016 0.0005 -0.0003 0.0003 0.0003 -0.0013 0.0008 0.0005 0.0002 -0.0003 0.0016 0.0009 7 0.0002 -0.0001 0.0002 0.0009 0.0000 0.0005 0.0006 -0.0002 0.0001 0.0005 0.0005 -0.0003 0.0007 0.0000 0.0002 0.0006 0.0006 0.0008 0.0001 0.0001 0.0002 0.0010 0.0003 0.0002 -0.0005 8 0.0005 0.0010 -0.0001 -0.0009 0.0006 0.0007 0.0007 0.0006 0.0005 0.0004 -0.0001 0.0003 -0.0003 -0.0002 -0.0001 0.0001 0.0002 0.0004 0.0004 0.0012 0.0003 -0.0007 0.0003 -0.0004 -0.0004 ***************************************************************************************************************************** STATISTICAL ANALYSIS OF RESIDUALS - - - EACH SPECTRUM HAS 24 DEGREES OF FREEDOM SOLN. ARITH. MEAN MEAN DEVIAT. STAND. DEV. VARIANCE SKEWNESS CURTOSIS ERROR SQ.SUM RFACTOR 1 9.33400D-05 1.22541D-04 1.55626D-04 2.42193D-08 1.25032D+00 2.36834D+00 5.81264D-07 1.19390D-03 2 -9.44075D-06 6.72763D-04 8.75857D-04 7.67125D-07 8.39603D-01 3.04926D+00 1.84110D-05 1.89137D-02 3 -5.56068D-04 6.70745D-04 8.27873D-04 6.85373D-07 -1.29334D+00 1.91874D+00 1.64490D-05 2.01159D-02 4 -4.55937D-04 6.16182D-04 9.03514D-04 8.16338D-07 -2.13964D+00 5.75990D+00 1.95921D-05 2.44012D-02 5 1.91607D-04 6.53510D-04 7.72206D-04 5.96302D-07 8.22304D-01 2.37626D+00 1.43112D-05 2.28166D-02 6 2.47628D-04 5.44921D-04 7.04888D-04 4.96867D-07 9.67593D-01 3.09949D+00 1.19248D-05 2.31141D-02 7 2.91531D-04 3.80944D-04 4.78791D-04 2.29241D-07 1.34773D+00 2.41593D+00 5.50179D-06 1.71507D-02 8 1.97512D-04 4.55875D-04 5.42970D-04 2.94816D-07 7.39734D-01 2.18250D+00 7.07559D-06 2.09015D-02 ***************************************************************************************************************************** 200 2.15861D-08 5.14685D-04 7.93627D-04 6.29844D-07 -2.44668D-01 3.43598D+00 9.38468D-05 1.21692D-02 ***************************************************************************************************************************** 1 CONCENTRATION MATRIX Q(NUMPH,NSPECIES) FREE M1 FREE M2 FREE L1 FREE L2 SOLN. 1 0.0000E-01 0.0000E-01 4.7100E-05 0.0000E-01 SOLN. 2 0.0000E-01 0.0000E-01 1.0917E-05 0.0000E-01 SOLN. 3 0.0000E-01 0.0000E-01 8.1632E-06 0.0000E-01 SOLN. 4 0.0000E-01 0.0000E-01 6.2688E-06 0.0000E-01 SOLN. 5 0.0000E-01 0.0000E-01 5.4375E-06 0.0000E-01 SOLN. 6 0.0000E-01 0.0000E-01 3.7147E-06 0.0000E-01 SOLN. 7 0.0000E-01 0.0000E-01 2.6824E-06 0.0000E-01 SOLN. 8 0.0000E-01 0.0000E-01 1.8251E-06 0.0000E-01 NSPECIES 1 SOLN. 1 2.6547E-06 SOLN. 2 3.8825E-05 SOLN. 3 4.1577E-05 SOLN. 4 4.3469E-05 SOLN. 5 4.4299E-05 SOLN. 6 4.6017E-05 SOLN. 7 4.7045E-05 SOLN. 8 4.7893E-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 2 300.11 1.1337D+03 7.8384D+03 302.24 9.9034D+02 6.5598D+03 304.37 8.2413D+02 5.4345D+03 306.50 6.8563D+02 4.3324D+03 308.63 5.6403D+02 3.4405D+03 310.76 4.7386D+02 2.6190D+03 312.89 3.8824D+02 2.0073D+03 315.02 3.2193D+02 1.4895D+03 317.15 2.7781D+02 1.1131D+03 319.28 2.5006D+02 8.4488D+02 321.41 2.2124D+02 6.0981D+02 323.54 1.7881D+02 4.5720D+02 325.67 2.0084D+02 3.6531D+02 327.80 1.7814D+02 2.4493D+02 329.93 1.8410D+02 2.0733D+02 332.06 1.7811D+02 1.7686D+02 334.19 1.4255D+02 1.1403D+02 336.32 1.7023D+02 1.3577D+02 338.45 1.3509D+02 1.1709D+02 340.58 1.4897D+02 1.0160D+02 342.71 1.3139D+02 6.3719D+01 344.84 1.3864D+02 5.9205D+01 346.97 1.3669D+02 9.2176D+01 349.10 1.3999D+02 7.7967D+01 351.23 1.4083D+02 4.7940D+01 1Titrace Sylva Bordovska STANDARD DEVN. OF CALCULATED MOLAR ABSORPTIVITIES WAVELENGTH 1 2 300.11 1.5476D+01 3.6272D+01 302.24 1.1074D+01 2.5954D+01 304.37 1.0032D+01 2.3514D+01 306.50 7.5827D+00 1.7772D+01 308.63 7.1054D+00 1.6654D+01 310.76 7.0434D+00 1.6508D+01 312.89 5.8283D+00 1.3660D+01 315.02 4.4045D+00 1.0323D+01 317.15 5.0570D+00 1.1853D+01 319.28 5.0859D+00 1.1920D+01 321.41 5.2557D+00 1.2318D+01 323.54 4.4623D+00 1.0459D+01 325.67 7.7001D+00 1.8048D+01 327.80 7.9919D+00 1.8731D+01 329.93 5.3608D+00 1.2565D+01 332.06 4.4596D+00 1.0453D+01 334.19 4.2171D+00 9.8841D+00 336.32 6.1291D+00 1.4365D+01 338.45 5.8838D+00 1.3790D+01 340.58 8.1851D+00 1.9184D+01 342.71 4.7724D+00 1.1186D+01 344.84 6.2522D+00 1.4654D+01 346.97 2.5010D+00 5.8619D+00 349.10 8.1161D+00 1.9022D+01 351.23 4.6562D+00 1.0913D+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 300.11 * S *-9.3645D-05 302.24 * S * 9.6825D-06 304.37 * S *-2.0402D-04 306.50 * LS *-5.2597D-05 308.63 * S * 2.7959D-05 310.76 * S+ + + + + + + + + * 1.5671D-04 312.89 * *T * 1.3587D-04 315.02 * S * 1.3783D-04 317.15 * S * 1.9479D-04 319.28 * S * 2.3607D-04 321.41 * S * 1.3764D-04 323.54 *S * 3.5802D-05 325.67 *S * 2.6235D-04 327.80 * * 7.8988D-05 329.93 * * 8.2814D-05 332.06 * + + + + + + + + + *-2.2111D-06 334.19 * * 1.2032D-04 336.32 * * 2.9780D-04 338.45 * *-8.3773D-06 340.58 * * 3.2198D-04 342.71 * * 1.1000D-04 344.84 * * 8.3615D-05 346.97 * * 7.3384D-05 349.10 * * 1.9492D-04 351.23 * *-4.1584D-06 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 1 = 1.5563D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 300.110 0.000 0.000 99.191 0.000 0.809 302.240 0.000 0.000 99.156 0.000 0.844 304.370 0.000 0.000 99.153 0.000 0.847 306.500 0.000 0.000 99.116 0.000 0.884 308.630 0.000 0.000 99.084 0.000 0.916 310.760 0.000 0.000 98.991 0.000 1.009 312.890 0.000 0.000 98.922 0.000 1.078 315.020 0.000 0.000 98.796 0.000 1.204 317.150 0.000 0.000 98.613 0.000 1.387 319.280 0.000 0.000 98.359 0.000 1.641 321.410 0.000 0.000 97.996 0.000 2.004 323.540 0.000 0.000 97.843 0.000 2.157 325.670 0.000 0.000 96.994 0.000 3.006 327.800 0.000 0.000 96.062 0.000 3.938 329.930 0.000 0.000 95.234 0.000 4.766 332.060 0.000 0.000 94.629 0.000 5.371 334.190 0.000 0.000 93.418 0.000 6.582 336.320 0.000 0.000 93.400 0.000 6.600 338.450 0.000 0.000 93.894 0.000 6.106 340.580 0.000 0.000 92.367 0.000 7.633 342.710 0.000 0.000 89.588 0.000 10.412 344.840 0.000 0.000 88.340 0.000 11.660 346.970 0.000 0.000 92.286 0.000 7.714 349.100 0.000 0.000 90.810 0.000 9.190 351.230 0.000 0.000 85.795 0.000 14.205 1 COMPARISON SPECTRA NUMBER 2 RESIDUAL 300.11 * 1 L S * 2.0004D-03 302.24 * 1 L ET * 1.3505D-03 304.37 * 1 L S * 2.0210D-03 306.50 *1 L S * 8.3376D-04 308.63 *1L S * 7.0184D-04 310.76 *1LS + + + + + + + + + * 1.2409D-04 312.89 **S * 3.6750D-04 315.02 *LS *-4.9916D-04 317.15 *S *-5.1034D-04 319.28 *S *-8.6769D-04 321.41 *S *-6.2808D-04 323.54 * *-2.9427D-04 325.67 * *-1.1013D-03 327.80 * * 3.5234D-04 329.93 * * 1.0806D-04 332.06 * + + + + + + + + + * 4.2080D-04 334.19 * *-4.5762D-04 336.32 * *-1.2315D-03 338.45 * * 1.1180D-05 340.58 * *-5.2906D-04 342.71 * *-4.3321D-04 344.84 * *-8.4100D-04 346.97 * *-8.8624D-05 349.10 * *-9.9080D-04 351.23 * *-5.4945D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 2 = 8.7586D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 300.110 0.000 0.000 66.034 0.000 33.966 302.240 0.000 0.000 65.066 0.000 34.934 304.370 0.000 0.000 64.965 0.000 35.035 306.500 0.000 0.000 63.988 0.000 36.012 308.630 0.000 0.000 63.171 0.000 36.829 310.760 0.000 0.000 60.848 0.000 39.152 312.890 0.000 0.000 59.248 0.000 40.752 315.020 0.000 0.000 56.541 0.000 43.459 317.150 0.000 0.000 52.977 0.000 47.023 319.280 0.000 0.000 48.720 0.000 51.280 321.410 0.000 0.000 43.665 0.000 56.335 323.540 0.000 0.000 41.826 0.000 58.174 325.670 0.000 0.000 33.839 0.000 66.161 327.800 0.000 0.000 27.881 0.000 72.119 329.930 0.000 0.000 24.051 0.000 75.949 332.060 0.000 0.000 21.827 0.000 78.173 334.190 0.000 0.000 18.363 0.000 81.637 336.320 0.000 0.000 18.319 0.000 81.681 338.450 0.000 0.000 19.596 0.000 80.404 340.580 0.000 0.000 16.092 0.000 83.908 342.710 0.000 0.000 12.000 0.000 88.000 344.840 0.000 0.000 10.721 0.000 89.279 346.970 0.000 0.000 15.939 0.000 84.061 349.100 0.000 0.000 13.541 0.000 86.459 351.230 0.000 0.000 8.736 0.000 91.264 1 COMPARISON SPECTRA NUMBER 3 RESIDUAL 300.11 * 1L S *-1.1155D-03 302.24 * * TE *-1.3304D-03 304.37 * 1L S *-1.0853D-03 306.50 * * S *-8.9342D-04 308.63 *1LS *-8.1635D-04 310.76 ** S + + + + + + + + + *-8.6092D-04 312.89 **S *-1.0484D-03 315.02 *S *-8.1412D-05 317.15 *S *-1.0683D-03 319.28 *S *-3.0942D-04 321.41 *S * 6.2868D-06 323.54 * * 5.4467D-04 325.67 * *-1.2276D-03 327.80 * *-1.3519D-03 329.93 * *-8.2127D-04 332.06 * + + + + + + + + + *-4.1311D-04 334.19 * * 2.2164D-04 336.32 * *-5.4790D-04 338.45 * * 5.4486D-05 340.58 * *-1.4949D-03 342.71 * * 8.5899D-05 344.84 * * 5.2049D-04 346.97 * *-3.9929D-04 349.10 * *-1.5268D-05 351.23 * *-4.5439D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 3 = 8.2787D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 300.110 0.000 0.000 57.582 0.000 42.418 302.240 0.000 0.000 56.531 0.000 43.469 304.370 0.000 0.000 56.422 0.000 43.578 306.500 0.000 0.000 55.370 0.000 44.630 308.630 0.000 0.000 54.496 0.000 45.504 310.760 0.000 0.000 52.042 0.000 47.958 312.890 0.000 0.000 50.375 0.000 49.625 315.020 0.000 0.000 47.601 0.000 52.399 317.150 0.000 0.000 44.030 0.000 55.970 319.280 0.000 0.000 39.881 0.000 60.119 321.410 0.000 0.000 35.115 0.000 64.885 323.540 0.000 0.000 33.422 0.000 66.578 325.670 0.000 0.000 26.315 0.000 73.685 327.800 0.000 0.000 21.256 0.000 78.744 329.930 0.000 0.000 18.107 0.000 81.893 332.060 0.000 0.000 16.315 0.000 83.685 334.190 0.000 0.000 13.574 0.000 86.426 336.320 0.000 0.000 13.539 0.000 86.461 338.450 0.000 0.000 14.543 0.000 85.457 340.580 0.000 0.000 11.810 0.000 88.190 342.710 0.000 0.000 8.694 0.000 91.306 344.840 0.000 0.000 7.736 0.000 92.264 346.970 0.000 0.000 11.692 0.000 88.308 349.100 0.000 0.000 9.857 0.000 90.143 351.230 0.000 0.000 6.265 0.000 93.735 1 COMPARISON SPECTRA NUMBER 4 RESIDUAL 300.11 * * S *-2.9415D-03 302.24 * * S *-1.7717D-03 304.37 * * S *-8.8546D-04 306.50 *L1 S *-7.0898D-04 308.63 ** S *-1.1703D-03 310.76 **S + + + + + + + + + *-1.3155D-03 312.89 *1S *-4.8114D-04 315.02 *S *-7.1277D-04 317.15 *S * 1.6085D-04 319.28 *S *-4.4370D-04 321.41 * * 9.6762D-05 323.54 * *-7.6035D-05 325.67 * * 2.8242D-04 327.80 * * 1.5920D-04 329.93 * *-7.6164D-04 332.06 * + + + + + + + + + * 3.8527D-04 334.19 * *-2.4463D-04 336.32 * *-1.6796D-04 338.45 * *-1.7869D-04 340.58 * *-5.9547D-04 342.71 * * 1.9382D-04 344.84 * * 2.6269D-04 346.97 * * 1.3077D-04 349.10 * *-9.4606D-04 351.23 * * 3.3129D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 4 = 9.0351D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 300.110 0.000 0.000 49.927 0.000 50.073 302.240 0.000 0.000 48.855 0.000 51.145 304.370 0.000 0.000 48.744 0.000 51.256 306.500 0.000 0.000 47.679 0.000 52.321 308.630 0.000 0.000 46.799 0.000 53.201 310.760 0.000 0.000 44.354 0.000 55.646 312.890 0.000 0.000 42.714 0.000 57.286 315.020 0.000 0.000 40.021 0.000 59.979 317.150 0.000 0.000 36.621 0.000 63.379 319.280 0.000 0.000 32.762 0.000 67.238 321.410 0.000 0.000 28.444 0.000 71.556 323.540 0.000 0.000 26.940 0.000 73.060 325.670 0.000 0.000 20.780 0.000 79.220 327.800 0.000 0.000 16.547 0.000 83.453 329.930 0.000 0.000 13.972 0.000 86.028 332.060 0.000 0.000 12.526 0.000 87.474 334.190 0.000 0.000 10.343 0.000 89.657 336.320 0.000 0.000 10.315 0.000 89.685 338.450 0.000 0.000 11.111 0.000 88.889 340.580 0.000 0.000 8.955 0.000 91.045 342.710 0.000 0.000 6.537 0.000 93.463 344.840 0.000 0.000 5.801 0.000 94.199 346.970 0.000 0.000 8.863 0.000 91.137 349.100 0.000 0.000 7.435 0.000 92.565 351.230 0.000 0.000 4.679 0.000 95.321 1 COMPARISON SPECTRA NUMBER 5 RESIDUAL 300.11 * * S * 1.8780D-03 302.24 * L1 S * 1.1800D-03 304.37 * * S * 8.4785D-04 306.50 *L1S * 8.0373D-04 308.63 ** S * 8.8113D-04 310.76 **S + + + + + + + + + * 7.2312D-04 312.89 *1S *-4.1498D-04 315.02 *S * 4.3789D-04 317.15 *S * 3.6286D-04 319.28 *S *-1.3973D-04 321.41 *E *-8.2574D-04 323.54 * *-7.9784D-04 325.67 * * 8.5428D-04 327.80 * *-5.0968D-04 329.93 * * 7.5569D-04 332.06 * + + + + + + + + + *-7.3241D-04 334.19 * *-7.2020D-04 336.32 * * 2.0835D-04 338.45 * * 8.4301D-04 340.58 * * 2.0961D-04 342.71 * *-1.0132D-03 344.84 * *-5.2155D-04 346.97 * *-9.8497D-05 349.10 * * 3.3922D-04 351.23 * * 2.3923D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 5 = 7.7221D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 300.110 0.000 0.000 45.907 0.000 54.093 302.240 0.000 0.000 44.844 0.000 55.156 304.370 0.000 0.000 44.734 0.000 55.266 306.500 0.000 0.000 43.682 0.000 56.318 308.630 0.000 0.000 42.815 0.000 57.185 310.760 0.000 0.000 40.420 0.000 59.580 312.890 0.000 0.000 38.824 0.000 61.176 315.020 0.000 0.000 36.221 0.000 63.779 317.150 0.000 0.000 32.967 0.000 67.033 319.280 0.000 0.000 29.315 0.000 70.685 321.410 0.000 0.000 25.280 0.000 74.720 323.540 0.000 0.000 23.887 0.000 76.113 325.670 0.000 0.000 18.251 0.000 81.749 327.800 0.000 0.000 14.439 0.000 85.561 329.930 0.000 0.000 12.144 0.000 87.856 332.060 0.000 0.000 10.864 0.000 89.136 334.190 0.000 0.000 8.941 0.000 91.059 336.320 0.000 0.000 8.917 0.000 91.083 338.450 0.000 0.000 9.616 0.000 90.384 340.580 0.000 0.000 7.725 0.000 92.275 342.710 0.000 0.000 5.618 0.000 94.382 344.840 0.000 0.000 4.981 0.000 95.019 346.970 0.000 0.000 7.644 0.000 92.356 349.100 0.000 0.000 6.399 0.000 93.601 351.230 0.000 0.000 4.011 0.000 95.989 1 COMPARISON SPECTRA NUMBER 6 RESIDUAL 300.11 * L1 S *-4.2489D-04 302.24 *L 1 S *-3.2561D-04 304.37 *L1 S *-8.1791D-04 306.50 *L1S *-5.0483D-05 308.63 *1S *-2.2043D-04 310.76 *1S + + + + + + + + + * 3.6697D-05 312.89 *S * 1.2828D-04 315.02 *S * 2.8922D-04 317.15 *S * 2.3781D-04 319.28 *S * 6.5855D-04 321.41 * * 8.1597D-04 323.54 * * 5.5287D-04 325.67 * * 5.1914D-04 327.80 * * 1.5686D-03 329.93 * * 5.0294D-04 332.06 * + + + + + + + + + *-3.4696D-04 334.19 * * 2.5536D-04 336.32 * * 2.7404D-04 338.45 * *-1.2755D-03 340.58 * * 7.7862D-04 342.71 * * 5.4187D-04 344.84 * * 2.2074D-04 346.97 * *-2.5435D-04 349.10 * * 1.6375D-03 351.23 * * 8.8869D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 6 = 7.0489D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 300.110 0.000 0.000 35.820 0.000 64.180 302.240 0.000 0.000 34.841 0.000 65.159 304.370 0.000 0.000 34.739 0.000 65.261 306.500 0.000 0.000 33.779 0.000 66.221 308.630 0.000 0.000 32.994 0.000 67.006 310.760 0.000 0.000 30.852 0.000 69.148 312.890 0.000 0.000 29.447 0.000 70.553 315.020 0.000 0.000 27.193 0.000 72.807 317.150 0.000 0.000 24.439 0.000 75.561 319.280 0.000 0.000 21.430 0.000 78.570 321.410 0.000 0.000 18.201 0.000 81.799 323.540 0.000 0.000 17.109 0.000 82.891 325.670 0.000 0.000 12.803 0.000 87.197 327.800 0.000 0.000 9.990 0.000 90.010 329.930 0.000 0.000 8.333 0.000 91.667 332.060 0.000 0.000 7.421 0.000 92.579 334.190 0.000 0.000 6.066 0.000 93.934 336.320 0.000 0.000 6.049 0.000 93.951 338.450 0.000 0.000 6.539 0.000 93.461 340.580 0.000 0.000 5.218 0.000 94.782 342.710 0.000 0.000 3.767 0.000 96.233 344.840 0.000 0.000 3.332 0.000 96.668 346.970 0.000 0.000 5.162 0.000 94.838 349.100 0.000 0.000 4.303 0.000 95.697 351.230 0.000 0.000 2.674 0.000 97.326 1 COMPARISON SPECTRA NUMBER 7 RESIDUAL 300.11 *L 1 S * 2.4669D-04 302.24 *L 1S *-7.0305D-05 304.37 *L1S * 1.8431D-04 306.50 * 1S * 9.4022D-04 308.63 *1S *-4.5794D-05 310.76 *1S + + + + + + + + + * 4.6272D-04 312.89 *S * 6.3686D-04 315.02 *S *-1.7175D-04 317.15 *S * 1.3611D-04 319.28 *T * 4.5922D-04 321.41 * * 5.2471D-04 323.54 * *-2.5942D-04 325.67 * * 6.9234D-04 327.80 * *-4.8272D-05 329.93 * * 2.0704D-04 332.06 * + + + + + + + + + * 5.6180D-04 334.19 * * 6.0009D-04 336.32 * * 7.7176D-04 338.45 * * 1.0639D-04 340.58 * * 1.4477D-04 342.71 * * 2.2008D-04 344.84 * * 1.0051D-03 346.97 * * 3.1392D-04 349.10 * * 1.9184D-04 351.23 * *-5.2211D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 7 = 4.7879D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 300.110 0.000 0.000 28.275 0.000 71.725 302.240 0.000 0.000 27.414 0.000 72.586 304.370 0.000 0.000 27.325 0.000 72.675 306.500 0.000 0.000 26.486 0.000 73.514 308.630 0.000 0.000 25.805 0.000 74.195 310.760 0.000 0.000 23.962 0.000 76.038 312.890 0.000 0.000 22.768 0.000 77.232 315.020 0.000 0.000 20.874 0.000 79.126 317.150 0.000 0.000 18.596 0.000 81.404 319.280 0.000 0.000 16.153 0.000 83.847 321.410 0.000 0.000 13.582 0.000 86.418 323.540 0.000 0.000 12.724 0.000 87.276 325.670 0.000 0.000 9.396 0.000 90.604 327.800 0.000 0.000 7.269 0.000 92.731 329.930 0.000 0.000 6.034 0.000 93.966 332.060 0.000 0.000 5.358 0.000 94.642 334.190 0.000 0.000 4.362 0.000 95.638 336.320 0.000 0.000 4.350 0.000 95.650 338.450 0.000 0.000 4.709 0.000 95.291 340.580 0.000 0.000 3.743 0.000 96.257 342.710 0.000 0.000 2.691 0.000 97.309 344.840 0.000 0.000 2.377 0.000 97.623 346.970 0.000 0.000 3.702 0.000 96.298 349.100 0.000 0.000 3.078 0.000 96.922 351.230 0.000 0.000 1.904 0.000 98.096 1 COMPARISON SPECTRA NUMBER 8 RESIDUAL 300.11 *L 1ET * 4.5059D-04 302.24 * 1S * 9.5813D-04 304.37 * 1S *-6.0577D-05 306.50 * *E *-8.7235D-04 308.63 *1S * 6.4219D-04 310.76 **T + + + + + + + + + * 6.7342D-04 312.89 *S * 6.7636D-04 315.02 *S * 6.0041D-04 317.15 *S * 4.8654D-04 319.28 * * 4.0703D-04 321.41 * *-1.2741D-04 323.54 * * 2.9431D-04 325.67 * *-2.8146D-04 327.80 * *-2.4913D-04 329.93 * *-7.3527D-05 332.06 * + + + + + + + + + * 1.2691D-04 334.19 * * 2.2526D-04 336.32 * * 3.9578D-04 338.45 * * 4.4760D-04 340.58 * * 1.1650D-03 342.71 * * 2.9491D-04 344.84 * *-7.3009D-04 346.97 * * 3.2286D-04 349.10 * *-4.1125D-04 351.23 * *-4.2375D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 8 = 5.4297D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 300.110 0.000 0.000 20.853 0.000 79.147 302.240 0.000 0.000 20.154 0.000 79.846 304.370 0.000 0.000 20.082 0.000 79.918 306.500 0.000 0.000 19.407 0.000 80.593 308.630 0.000 0.000 18.860 0.000 81.140 310.760 0.000 0.000 17.398 0.000 82.602 312.890 0.000 0.000 16.459 0.000 83.541 315.020 0.000 0.000 14.989 0.000 85.011 317.150 0.000 0.000 13.246 0.000 86.754 319.280 0.000 0.000 11.407 0.000 88.593 321.410 0.000 0.000 9.505 0.000 90.495 323.540 0.000 0.000 8.878 0.000 91.122 325.670 0.000 0.000 6.482 0.000 93.518 327.800 0.000 0.000 4.978 0.000 95.022 329.930 0.000 0.000 4.115 0.000 95.885 332.060 0.000 0.000 3.646 0.000 96.354 334.190 0.000 0.000 2.958 0.000 97.042 336.320 0.000 0.000 2.950 0.000 97.050 338.450 0.000 0.000 3.197 0.000 96.803 340.580 0.000 0.000 2.533 0.000 97.467 342.710 0.000 0.000 1.815 0.000 98.185 344.840 0.000 0.000 1.601 0.000 98.399 346.970 0.000 0.000 2.505 0.000 97.495 349.100 0.000 0.000 2.078 0.000 97.922 351.230 0.000 0.000 1.281 0.000 98.719