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 ibup ABSENT H ABSENT SPECIES FORMULA LOG BETA F OR V MOL.ABS. 1 ibup(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... ibup 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 251.1 TO 332.1 AT 2.1 INTERVALS ABSORBANCE MATRIX FOR 13 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 0.0284 0.0314 0.0335 0.0373 0.0404 0.0426 0.0465 0.0484 0.0471 0.0437 0.0448 0.0442 0.0338 0.0283 0.0270 0.0254 0.0239 0.0243 0.0222 0.0202 0.0179 0.0174 0.0149 0.0126 0.0118 0.0103 0.0084 0.0061 0.0051 0.0037 0.0037 0.0028 0.0034 0.0011 0.0023 0.0010 0.0018 0.0009 0.0005 2 0.0276 0.0296 0.0314 0.0339 0.0351 0.0375 0.0405 0.0409 0.0399 0.0378 0.0392 0.0359 0.0299 0.0258 0.0246 0.0242 0.0226 0.0234 0.0208 0.0200 0.0177 0.0166 0.0144 0.0130 0.0118 0.0109 0.0090 0.0078 0.0066 0.0056 0.0047 0.0038 0.0040 0.0026 0.0041 0.0022 0.0033 0.0024 0.0031 3 0.0262 0.0279 0.0295 0.0319 0.0328 0.0342 0.0370 0.0371 0.0363 0.0347 0.0353 0.0329 0.0272 0.0239 0.0235 0.0231 0.0216 0.0215 0.0194 0.0188 0.0170 0.0162 0.0140 0.0133 0.0113 0.0098 0.0085 0.0071 0.0065 0.0047 0.0044 0.0039 0.0045 0.0024 0.0046 0.0023 0.0038 0.0033 0.0018 4 0.0253 0.0269 0.0281 0.0301 0.0309 0.0322 0.0344 0.0348 0.0344 0.0322 0.0331 0.0309 0.0254 0.0226 0.0216 0.0209 0.0204 0.0206 0.0180 0.0169 0.0152 0.0157 0.0134 0.0123 0.0108 0.0096 0.0093 0.0070 0.0064 0.0046 0.0034 0.0039 0.0036 0.0028 0.0040 0.0033 0.0033 0.0029 0.0024 5 0.0250 0.0260 0.0268 0.0285 0.0291 0.0305 0.0323 0.0324 0.0316 0.0301 0.0313 0.0284 0.0236 0.0211 0.0206 0.0200 0.0194 0.0193 0.0171 0.0169 0.0145 0.0151 0.0131 0.0121 0.0109 0.0097 0.0083 0.0074 0.0050 0.0048 0.0043 0.0036 0.0036 0.0021 0.0036 0.0022 0.0028 0.0019 0.0015 6 0.0238 0.0248 0.0250 0.0269 0.0264 0.0284 0.0303 0.0299 0.0297 0.0276 0.0281 0.0255 0.0220 0.0200 0.0198 0.0189 0.0182 0.0184 0.0153 0.0154 0.0137 0.0141 0.0121 0.0110 0.0097 0.0100 0.0075 0.0072 0.0059 0.0045 0.0047 0.0031 0.0038 0.0027 0.0038 0.0030 0.0044 0.0028 0.0025 7 0.0229 0.0234 0.0242 0.0257 0.0255 0.0269 0.0289 0.0284 0.0282 0.0262 0.0272 0.0243 0.0211 0.0185 0.0189 0.0179 0.0162 0.0172 0.0155 0.0142 0.0132 0.0133 0.0111 0.0105 0.0093 0.0086 0.0069 0.0061 0.0051 0.0043 0.0046 0.0031 0.0043 0.0020 0.0039 0.0027 0.0027 0.0034 0.0023 8 0.0221 0.0230 0.0235 0.0243 0.0245 0.0254 0.0273 0.0262 0.0262 0.0247 0.0255 0.0230 0.0202 0.0176 0.0182 0.0167 0.0158 0.0172 0.0149 0.0145 0.0131 0.0121 0.0104 0.0102 0.0097 0.0084 0.0073 0.0065 0.0060 0.0035 0.0044 0.0039 0.0038 0.0026 0.0036 0.0021 0.0036 0.0027 0.0019 9 0.0218 0.0226 0.0227 0.0236 0.0238 0.0246 0.0258 0.0256 0.0257 0.0236 0.0246 0.0217 0.0192 0.0176 0.0177 0.0171 0.0162 0.0159 0.0137 0.0137 0.0131 0.0124 0.0111 0.0095 0.0090 0.0082 0.0072 0.0067 0.0050 0.0041 0.0047 0.0037 0.0041 0.0025 0.0034 0.0020 0.0037 0.0034 0.0024 10 0.0211 0.0216 0.0223 0.0228 0.0226 0.0237 0.0246 0.0240 0.0236 0.0225 0.0231 0.0204 0.0177 0.0165 0.0163 0.0158 0.0149 0.0161 0.0142 0.0126 0.0120 0.0112 0.0098 0.0091 0.0087 0.0095 0.0069 0.0059 0.0054 0.0039 0.0042 0.0033 0.0039 0.0021 0.0047 0.0021 0.0028 0.0028 0.0022 11 0.0210 0.0214 0.0210 0.0224 0.0215 0.0227 0.0232 0.0229 0.0225 0.0213 0.0221 0.0198 0.0163 0.0159 0.0151 0.0159 0.0142 0.0146 0.0133 0.0129 0.0113 0.0112 0.0099 0.0090 0.0078 0.0080 0.0071 0.0063 0.0044 0.0044 0.0043 0.0024 0.0042 0.0030 0.0039 0.0027 0.0037 0.0032 0.0019 12 0.0201 0.0207 0.0207 0.0213 0.0209 0.0215 0.0226 0.0217 0.0209 0.0201 0.0211 0.0183 0.0154 0.0154 0.0145 0.0150 0.0139 0.0141 0.0124 0.0120 0.0108 0.0112 0.0096 0.0088 0.0084 0.0078 0.0067 0.0056 0.0046 0.0035 0.0044 0.0035 0.0044 0.0025 0.0028 0.0032 0.0029 0.0025 0.0031 13 0.0203 0.0206 0.0205 0.0208 0.0207 0.0207 0.0219 0.0207 0.0209 0.0197 0.0207 0.0178 0.0161 0.0145 0.0140 0.0136 0.0130 0.0142 0.0122 0.0114 0.0105 0.0105 0.0090 0.0086 0.0080 0.0065 0.0064 0.0064 0.0046 0.0041 0.0042 0.0040 0.0039 0.0021 0.0038 0.0026 0.0033 0.0033 0.0025 TRACE= 0.013530 FOR SECOND MOMENT OF ABSORBANCE MATRIX (SQUARE MATRIX) OF N= 39 COLUMNS AND 13 ROWS I(RANK) EIGENVALUE SUM OF EIGENV. TRACE MINUS SUM OF E. DEGREE OF FR. RESID.STAND.DEV. 1 0.013488 0.013488 0.000043 38 0.001060 2 0.000038 0.013525 0.000005 37 0.000373 3 0.000001 0.013526 0.000004 36 0.000329 4 0.000001 0.013527 0.000003 35 0.000300 5 0.000001 0.013528 0.000003 34 0.000274 6 0.000001 0.013528 0.000002 33 0.000249 7 0.000000 0.013529 0.000002 32 0.000224 8 0.000000 0.013529 0.000001 31 0.000196 9 0.000000 0.013529 0.000001 30 0.000168 10 0.000000 0.013530 0.000001 29 0.000136 11 0.000000 0.013530 0.000000 28 0.000100 12 0.000000 0.013530 0.000000 27 0.000059 13 0.000000 0.013530 0.000000 26 0.000000 14 0.000000 0.013530 0.000000 25 0.000000 15 0.000000 0.013530 0.000000 24 0.000000 16 0.000000 0.013530 0.000000 23 0.000000 17 0.000000 0.013530 0.000000 22 0.000000 18 0.000000 0.013530 0.000000 21 0.000000 19 0.000000 0.013530 0.000000 20 0.000000 20 0.000000 0.013530 0.000000 19 0.000000 21 0.000000 0.013530 0.000000 18 0.000000 22 0.000000 0.013530 0.000000 17 0.000000 23 0.000000 0.013530 0.000000 16 0.000000 24 0.000000 0.013530 0.000000 15 0.000000 25 0.000000 0.013530 0.000000 14 0.000000 26 0.000000 0.013530 0.000000 13 0.000000 27 0.000000 0.013530 0.000000 12 0.000000 28 0.000000 0.013530 0.000000 11 0.000000 29 0.000000 0.013530 0.000000 10 0.000000 30 0.000000 0.013530 0.000000 9 0.000000 31 0.000000 0.013530 0.000000 8 0.000000 32 0.000000 0.013530 0.000000 7 0.000000 33 0.000000 0.013530 0.000000 6 0.000000 34 0.000000 0.013530 0.000000 5 0.000000 35 0.000000 0.013530 0.000000 4 0.000000 36 0.000000 0.013530 0.000000 3 0.000000 37 0.000000 0.013530 0.000000 2 0.000000 38 0.000000 0.013530 0.000000 1 0.000000 SEARCH OF FATAL ABSORBANCE VALUES AND FOLLOWING CORRECTIONS SOL. WAVELENGTH AND CORRECTION 7 37 0.001 TRACE= 0.013531 FOR SECOND MOMENT OF ABSORBANCE MATRIX (SQUARE MATRIX) OF N= 39 COLUMNS AND 13 ROWS I(RANK) EIGENVALUE SUM OF EIGENV. TRACE MINUS SUM OF E. DEGREE OF FR. RESID.STAND.DEV. 1 0.013488 0.013488 0.000043 38 0.001060 2 0.000038 0.013525 0.000005 37 0.000372 3 0.000001 0.013527 0.000004 36 0.000329 4 0.000001 0.013527 0.000003 35 0.000300 5 0.000001 0.013528 0.000003 34 0.000273 6 0.000001 0.013529 0.000002 33 0.000246 7 0.000000 0.013529 0.000002 32 0.000220 8 0.000000 0.013529 0.000001 31 0.000191 9 0.000000 0.013530 0.000001 30 0.000163 10 0.000000 0.013530 0.000000 29 0.000131 11 0.000000 0.013530 0.000000 28 0.000099 12 0.000000 0.013530 0.000000 27 0.000054 13 0.000000 0.013531 0.000000 26 0.000000 14 0.000000 0.013531 0.000000 25 0.000000 15 0.000000 0.013531 0.000000 24 0.000000 16 0.000000 0.013531 0.000000 23 0.000000 17 0.000000 0.013531 0.000000 22 0.000000 18 0.000000 0.013531 0.000000 21 0.000000 19 0.000000 0.013531 0.000000 20 0.000000 20 0.000000 0.013531 0.000000 19 0.000000 21 0.000000 0.013531 0.000000 18 0.000000 22 0.000000 0.013531 0.000000 17 0.000000 23 0.000000 0.013531 0.000000 16 0.000000 24 0.000000 0.013531 0.000000 15 0.000000 25 0.000000 0.013531 0.000000 14 0.000000 26 0.000000 0.013531 0.000000 13 0.000000 27 0.000000 0.013531 0.000000 12 0.000000 28 0.000000 0.013531 0.000000 11 0.000000 29 0.000000 0.013531 0.000000 10 0.000000 30 0.000000 0.013531 0.000000 9 0.000000 31 0.000000 0.013531 0.000000 8 0.000000 32 0.000000 0.013531 0.000000 7 0.000000 33 0.000000 0.013531 0.000000 6 0.000000 34 0.000000 0.013531 0.000000 5 0.000000 35 0.000000 0.013531 0.000000 4 0.000000 36 0.000000 0.013531 0.000000 3 0.000000 37 0.000000 0.013531 0.000000 2 0.000000 38 0.000000 0.013531 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 5.5367D-05 0.0000D-01 5.924 1.000 0.00 0.00 0.00 0.00 0.02********** 2 0.0000D-01 0.0000D-01 5.5360D-05 0.0000D-01 4.650 1.000 0.00 0.00 0.00 0.00 0.40********** 3 0.0000D-01 0.0000D-01 5.5358D-05 0.0000D-01 4.479 1.000 0.00 0.00 0.00 0.00 0.60********** 4 0.0000D-01 0.0000D-01 5.5356D-05 0.0000D-01 4.426 1.000 0.00 0.00 0.00 0.00 0.68********** 5 0.0000D-01 0.0000D-01 5.5354D-05 0.0000D-01 4.286 1.000 0.00 0.00 0.00 0.00 0.94********** 6 0.0000D-01 0.0000D-01 5.5352D-05 0.0000D-01 4.114 1.000 0.00 0.00 0.00 0.00 1.39********** 7 0.0000D-01 0.0000D-01 5.5350D-05 0.0000D-01 4.061 1.000 0.00 0.00 0.00 0.00 1.57********** 8 0.0000D-01 0.0000D-01 5.5348D-05 0.0000D-01 3.983 1.000 0.00 0.00 0.00 0.00 1.88********** 9 0.0000D-01 0.0000D-01 5.5346D-05 0.0000D-01 3.943 1.000 0.00 0.00 0.00 0.00 2.06********** 10 0.0000D-01 0.0000D-01 5.5341D-05 0.0000D-01 3.728 1.000 0.00 0.00 0.00 0.00 3.38********** 11 0.0000D-01 0.0000D-01 5.5336D-05 0.0000D-01 3.602 1.000 0.00 0.00 0.00 0.00 4.52********** 12 0.0000D-01 0.0000D-01 5.5331D-05 0.0000D-01 3.439 1.000 0.00 0.00 0.00 0.00 6.58********** 13 0.0000D-01 0.0000D-01 5.5326D-05 0.0000D-01 3.371 1.000 0.00 0.00 0.00 0.00 7.69********** INTERMEDIATE CALCULATIONS COEFFICIENT MATRIX CC = 0.243550D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.182825D-02 DE = -0.215226D-03 BC(INVERT) = 0.410594D+03 OVERSHIFT, VARIABLE CONSTANT NO. 1 X(I)=-7.507E-01 CORRELATION MATRIX 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA WITH THE INPUT#CONSTANTS IS 2.1400D-03 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.2574D-03 1 4.6247 0.0255 SHIFT= -0.3753 1 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.373157D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.133382D-02 DE = -0.194056D-03 BC(INVERT) = 0.267984D+03 CORRELATION MATRIX 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 6.9047D-04 1 4.2672 0.0113 SHIFT= -0.3574 2 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.319304D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.293114D-04 DE = -0.138585D-03 BC(INVERT) = 0.313181D+03 CORRELATION MATRIX 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 6.9007D-04 1 4.2764 0.0122 SHIFT= 0.0092 3 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.321912D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.386934D-05 DE = -0.139519D-03 BC(INVERT) = 0.310644D+03 CORRELATION MATRIX 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 6.9006D-04 1 4.2752 0.0122 SHIFT= -0.0012 4 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.321572D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.497404D-06 DE = -0.139395D-03 BC(INVERT) = 0.310973D+03 CORRELATION MATRIX 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 6.9006D-04 1 4.2754 0.0122 SHIFT= 0.0002 5 CYCLE(S) CALCULATED *** CONVERGENCE ACHIEVED IN 5 CYCLES *** ***************************************************************************************************************************** ABSORBANCE MATRIX FOR 13 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 0.0284 0.0314 0.0335 0.0373 0.0404 0.0426 0.0465 0.0484 0.0471 0.0437 0.0448 0.0442 0.0338 0.0283 0.0270 0.0254 0.0239 0.0243 0.0222 0.0202 0.0179 0.0174 0.0149 0.0126 0.0118 0.0103 0.0084 0.0061 0.0051 0.0037 0.0037 0.0028 0.0034 0.0011 0.0023 0.0010 0.0018 0.0009 0.0005 2 0.0276 0.0296 0.0314 0.0339 0.0351 0.0375 0.0405 0.0409 0.0399 0.0378 0.0392 0.0359 0.0299 0.0258 0.0246 0.0242 0.0226 0.0234 0.0208 0.0200 0.0177 0.0166 0.0144 0.0130 0.0118 0.0109 0.0090 0.0078 0.0066 0.0056 0.0047 0.0038 0.0040 0.0026 0.0041 0.0022 0.0033 0.0024 0.0031 3 0.0262 0.0279 0.0295 0.0319 0.0328 0.0342 0.0370 0.0371 0.0363 0.0347 0.0353 0.0329 0.0272 0.0239 0.0235 0.0231 0.0216 0.0215 0.0194 0.0188 0.0170 0.0162 0.0140 0.0133 0.0113 0.0098 0.0085 0.0071 0.0065 0.0047 0.0044 0.0039 0.0045 0.0024 0.0046 0.0023 0.0038 0.0033 0.0018 4 0.0253 0.0269 0.0281 0.0301 0.0309 0.0322 0.0344 0.0348 0.0344 0.0322 0.0331 0.0309 0.0254 0.0226 0.0216 0.0209 0.0204 0.0206 0.0180 0.0169 0.0152 0.0157 0.0134 0.0123 0.0108 0.0096 0.0093 0.0070 0.0064 0.0046 0.0034 0.0039 0.0036 0.0028 0.0040 0.0033 0.0033 0.0029 0.0024 5 0.0250 0.0260 0.0268 0.0285 0.0291 0.0305 0.0323 0.0324 0.0316 0.0301 0.0313 0.0284 0.0236 0.0211 0.0206 0.0200 0.0194 0.0193 0.0171 0.0169 0.0145 0.0151 0.0131 0.0121 0.0109 0.0097 0.0083 0.0074 0.0050 0.0048 0.0043 0.0036 0.0036 0.0021 0.0036 0.0022 0.0028 0.0019 0.0015 6 0.0238 0.0248 0.0250 0.0269 0.0264 0.0284 0.0303 0.0299 0.0297 0.0276 0.0281 0.0255 0.0220 0.0200 0.0198 0.0189 0.0182 0.0184 0.0153 0.0154 0.0137 0.0141 0.0121 0.0110 0.0097 0.0100 0.0075 0.0072 0.0059 0.0045 0.0047 0.0031 0.0038 0.0027 0.0038 0.0030 0.0044 0.0028 0.0025 7 0.0229 0.0234 0.0242 0.0257 0.0255 0.0269 0.0289 0.0284 0.0282 0.0262 0.0272 0.0243 0.0211 0.0185 0.0189 0.0179 0.0162 0.0172 0.0155 0.0142 0.0132 0.0133 0.0111 0.0105 0.0093 0.0086 0.0069 0.0061 0.0051 0.0043 0.0046 0.0031 0.0043 0.0020 0.0039 0.0027 0.0034 0.0034 0.0023 8 0.0221 0.0230 0.0235 0.0243 0.0245 0.0254 0.0273 0.0262 0.0262 0.0247 0.0255 0.0230 0.0202 0.0176 0.0182 0.0167 0.0158 0.0172 0.0149 0.0145 0.0131 0.0121 0.0104 0.0102 0.0097 0.0084 0.0073 0.0065 0.0060 0.0035 0.0044 0.0039 0.0038 0.0026 0.0036 0.0021 0.0036 0.0027 0.0019 9 0.0218 0.0226 0.0227 0.0236 0.0238 0.0246 0.0258 0.0256 0.0257 0.0236 0.0246 0.0217 0.0192 0.0176 0.0177 0.0171 0.0162 0.0159 0.0137 0.0137 0.0131 0.0124 0.0111 0.0095 0.0090 0.0082 0.0072 0.0067 0.0050 0.0041 0.0047 0.0037 0.0041 0.0025 0.0034 0.0020 0.0037 0.0034 0.0024 10 0.0211 0.0216 0.0223 0.0228 0.0226 0.0237 0.0246 0.0240 0.0236 0.0225 0.0231 0.0204 0.0177 0.0165 0.0163 0.0158 0.0149 0.0161 0.0142 0.0126 0.0120 0.0112 0.0098 0.0091 0.0087 0.0095 0.0069 0.0059 0.0054 0.0039 0.0042 0.0033 0.0039 0.0021 0.0047 0.0021 0.0028 0.0028 0.0022 11 0.0210 0.0214 0.0210 0.0224 0.0215 0.0227 0.0232 0.0229 0.0225 0.0213 0.0221 0.0198 0.0163 0.0159 0.0151 0.0159 0.0142 0.0146 0.0133 0.0129 0.0113 0.0112 0.0099 0.0090 0.0078 0.0080 0.0071 0.0063 0.0044 0.0044 0.0043 0.0024 0.0042 0.0030 0.0039 0.0027 0.0037 0.0032 0.0019 12 0.0201 0.0207 0.0207 0.0213 0.0209 0.0215 0.0226 0.0217 0.0209 0.0201 0.0211 0.0183 0.0154 0.0154 0.0145 0.0150 0.0139 0.0141 0.0124 0.0120 0.0108 0.0112 0.0096 0.0088 0.0084 0.0078 0.0067 0.0056 0.0046 0.0035 0.0044 0.0035 0.0044 0.0025 0.0028 0.0032 0.0029 0.0025 0.0031 13 0.0203 0.0206 0.0205 0.0208 0.0207 0.0207 0.0219 0.0207 0.0209 0.0197 0.0207 0.0178 0.0161 0.0145 0.0140 0.0136 0.0130 0.0142 0.0122 0.0114 0.0105 0.0105 0.0090 0.0086 0.0080 0.0065 0.0064 0.0064 0.0046 0.0041 0.0042 0.0040 0.0039 0.0021 0.0038 0.0026 0.0033 0.0033 0.0025 ***************************************************************************************************************************** RESIDUAL MATRIX FOR 13 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 0.0011 0.0009 0.0010 0.0009 0.0002 0.0004 0.0004 -0.0001 0.0001 0.0005 0.0004 -0.0007 0.0008 0.0009 0.0012 0.0013 0.0015 0.0013 0.0008 0.0015 0.0013 0.0013 0.0011 0.0016 0.0009 0.0009 0.0010 0.0012 0.0012 0.0011 0.0003 0.0007 0.0002 0.0007 0.0011 0.0007 0.0009 0.0008 0.0009 2 -0.0011 -0.0011 -0.0014 -0.0013 -0.0010 -0.0016 -0.0017 -0.0015 -0.0013 -0.0016 -0.0020 -0.0008 -0.0015 -0.0012 -0.0008 -0.0014 -0.0010 -0.0015 -0.0012 -0.0015 -0.0011 -0.0004 -0.0005 -0.0005 -0.0005 -0.0008 -0.0004 -0.0009 -0.0007 -0.0011 -0.0005 -0.0004 -0.0002 -0.0005 -0.0005 -0.0002 -0.0003 -0.0002 -0.0013 3 -0.0006 -0.0006 -0.0009 -0.0011 -0.0009 -0.0006 -0.0009 -0.0005 -0.0005 -0.0010 -0.0007 -0.0006 -0.0007 -0.0008 -0.0011 -0.0015 -0.0012 -0.0007 -0.0009 -0.0013 -0.0012 -0.0008 -0.0007 -0.0013 -0.0005 0.0000 -0.0002 -0.0002 -0.0008 -0.0003 -0.0002 -0.0004 -0.0006 -0.0002 -0.0010 -0.0002 -0.0007 -0.0010 0.0001 4 0.0000 -0.0001 0.0000 0.0001 0.0003 0.0006 0.0009 0.0008 0.0005 0.0006 0.0007 0.0005 0.0004 0.0000 0.0003 0.0003 -0.0004 -0.0002 0.0002 0.0004 0.0002 -0.0006 -0.0003 -0.0005 -0.0002 0.0001 -0.0012 -0.0002 -0.0007 -0.0002 0.0008 -0.0005 0.0002 -0.0006 -0.0003 -0.0011 -0.0002 -0.0005 -0.0005 5 -0.0005 -0.0002 0.0000 0.0001 0.0002 0.0002 0.0007 0.0006 0.0009 0.0004 0.0001 0.0006 0.0005 0.0002 0.0002 0.0001 -0.0005 0.0000 0.0001 -0.0005 0.0002 -0.0007 -0.0007 -0.0008 -0.0006 -0.0003 -0.0004 -0.0006 0.0005 -0.0004 0.0000 -0.0001 0.0003 0.0002 0.0001 0.0001 0.0004 0.0007 0.0006 6 -0.0004 -0.0004 0.0002 -0.0003 0.0005 -0.0002 -0.0003 -0.0001 -0.0003 0.0000 0.0005 0.0005 -0.0001 -0.0004 -0.0006 -0.0002 -0.0006 -0.0003 0.0006 -0.0002 0.0000 -0.0006 -0.0005 -0.0003 0.0001 -0.0011 0.0001 -0.0006 -0.0005 -0.0002 -0.0004 0.0004 0.0002 -0.0003 0.0000 -0.0006 -0.0011 0.0000 -0.0003 7 0.0002 0.0006 0.0004 0.0004 0.0008 0.0006 0.0003 0.0005 0.0003 0.0007 0.0005 0.0009 0.0001 0.0006 -0.0002 0.0003 0.0009 0.0004 0.0000 0.0007 0.0002 -0.0001 0.0003 0.0000 0.0003 0.0003 0.0006 0.0004 0.0003 0.0000 -0.0003 0.0003 -0.0003 0.0004 -0.0002 -0.0002 -0.0001 -0.0006 -0.0001 8 0.0005 0.0005 0.0004 0.0009 0.0008 0.0010 0.0007 0.0013 0.0010 0.0010 0.0010 0.0009 0.0001 0.0009 -0.0002 0.0009 0.0008 -0.0001 0.0002 -0.0001 0.0000 0.0008 0.0007 0.0000 -0.0003 0.0003 0.0001 0.0000 -0.0007 0.0007 -0.0001 -0.0004 0.0002 -0.0002 0.0002 0.0004 -0.0002 0.0002 0.0003 9 0.0006 0.0006 0.0009 0.0012 0.0010 0.0012 0.0016 0.0013 0.0008 0.0014 0.0013 0.0015 0.0006 0.0005 0.0000 0.0003 0.0001 0.0010 0.0011 0.0005 -0.0002 0.0003 -0.0001 0.0006 0.0002 0.0004 0.0002 -0.0002 0.0003 0.0001 -0.0003 -0.0002 -0.0001 0.0000 0.0003 0.0006 -0.0003 -0.0005 -0.0001 10 0.0003 0.0003 -0.0003 0.0001 -0.0001 -0.0003 -0.0001 -0.0002 0.0000 -0.0002 0.0000 -0.0001 0.0000 -0.0001 -0.0001 0.0002 0.0001 -0.0005 -0.0006 0.0005 0.0000 0.0006 0.0005 0.0004 0.0000 -0.0013 0.0001 0.0005 -0.0003 0.0002 0.0002 0.0002 0.0002 0.0004 -0.0009 0.0006 0.0007 0.0003 0.0003 11 -0.0002 -0.0001 0.0002 -0.0005 -0.0001 -0.0005 0.0000 -0.0006 -0.0004 -0.0004 -0.0003 -0.0010 0.0004 -0.0001 0.0004 -0.0006 0.0001 0.0003 -0.0003 -0.0004 0.0002 0.0002 -0.0001 0.0003 0.0007 0.0000 -0.0002 0.0001 0.0006 -0.0003 0.0002 0.0011 -0.0001 -0.0004 0.0000 0.0000 -0.0002 0.0000 0.0006 12 0.0003 -0.0001 -0.0002 -0.0003 -0.0007 -0.0006 -0.0009 -0.0010 -0.0003 -0.0006 -0.0008 -0.0009 0.0002 -0.0005 0.0002 -0.0004 -0.0002 0.0003 0.0000 0.0000 0.0002 -0.0002 -0.0001 0.0002 -0.0002 0.0001 0.0001 0.0007 0.0003 0.0005 0.0001 0.0000 -0.0002 0.0001 0.0011 -0.0004 0.0007 0.0008 -0.0005 13 -0.0002 -0.0002 -0.0003 -0.0002 -0.0009 -0.0002 -0.0006 -0.0005 -0.0008 -0.0006 -0.0008 -0.0009 -0.0008 0.0002 0.0005 0.0007 0.0004 -0.0001 0.0000 0.0004 0.0004 0.0003 0.0004 0.0003 0.0002 0.0013 0.0003 -0.0002 0.0003 -0.0001 0.0003 -0.0005 0.0002 0.0005 0.0001 0.0002 0.0003 0.0000 0.0001 ***************************************************************************************************************************** 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 8.25010D-04 8.62915D-04 9.61093D-04 9.23699D-07 1.17228D+00 1.50310D+00 3.51006D-05 3.59352D-02 2 -9.59672D-04 9.59672D-04 1.08786D-03 1.18343D-06 -1.24034D+00 1.64809D+00 4.49704D-05 4.54632D-02 3 -7.00475D-04 7.04898D-04 8.04109D-04 6.46592D-07 -1.24666D+00 1.68022D+00 2.45705D-05 3.62433D-02 4 -4.12060D-06 4.13485D-04 5.07766D-04 2.57826D-07 -2.03960D-01 2.45119D+00 9.79739D-06 2.43328D-02 5 2.80602D-05 3.68221D-04 4.51366D-04 2.03731D-07 -1.16308D-02 2.04726D+00 7.74179D-06 2.29020D-02 6 -1.92794D-04 3.53736D-04 4.39173D-04 1.92873D-07 -1.06663D+00 2.76984D+00 7.32918D-06 2.39120D-02 7 2.65917D-04 3.78666D-04 4.48976D-04 2.01580D-07 1.15836D+00 2.05122D+00 7.66002D-06 2.57143D-02 8 3.69524D-04 4.90706D-04 6.12498D-04 3.75154D-07 1.31468D+00 2.20871D+00 1.42558D-05 3.67499D-02 9 4.80164D-04 5.84085D-04 7.52397D-04 5.66101D-07 1.50308D+00 2.56342D+00 2.15119D-05 4.64996D-02 10 3.11290D-05 2.92897D-04 3.96791D-04 1.57443D-07 -7.76569D-01 4.17571D+00 5.98284D-06 2.58254D-02 11 -3.30892D-05 3.12751D-04 4.08382D-04 1.66776D-07 2.17821D-01 3.37362D+00 6.33749D-06 2.76943D-02 12 -9.12988D-05 3.87412D-04 4.91232D-04 2.41309D-07 -3.63902D-01 2.49697D+00 9.16973D-06 3.47921D-02 13 -1.83213D-05 3.95726D-04 4.96831D-04 2.46841D-07 -1.93944D-01 2.82699D+00 9.37997D-06 3.60193D-02 ***************************************************************************************************************************** 507 2.46774D-09 5.00398D-04 6.90062D-04 4.76186D-07 -1.01558D-01 2.49603D+00 2.03808D-04 3.33606D-02 ***************************************************************************************************************************** 1 CONCENTRATION MATRIX Q(NUMPH,NSPECIES) FREE M1 FREE M2 FREE L1 FREE L2 SOLN. 1 0.0000E-01 0.0000E-01 5.4152E-05 0.0000E-01 SOLN. 2 0.0000E-01 0.0000E-01 3.8923E-05 0.0000E-01 SOLN. 3 0.0000E-01 0.0000E-01 3.4048E-05 0.0000E-01 SOLN. 4 0.0000E-01 0.0000E-01 3.2430E-05 0.0000E-01 SOLN. 5 0.0000E-01 0.0000E-01 2.8006E-05 0.0000E-01 SOLN. 6 0.0000E-01 0.0000E-01 2.2595E-05 0.0000E-01 SOLN. 7 0.0000E-01 0.0000E-01 2.0980E-05 0.0000E-01 SOLN. 8 0.0000E-01 0.0000E-01 1.8695E-05 0.0000E-01 SOLN. 9 0.0000E-01 0.0000E-01 1.7575E-05 0.0000E-01 SOLN. 10 0.0000E-01 0.0000E-01 1.2229E-05 0.0000E-01 SOLN. 11 0.0000E-01 0.0000E-01 9.6860E-06 0.0000E-01 SOLN. 12 0.0000E-01 0.0000E-01 7.0377E-06 0.0000E-01 SOLN. 13 0.0000E-01 0.0000E-01 6.1314E-06 0.0000E-01 NSPECIES 1 SOLN. 1 1.2148E-06 SOLN. 2 1.6437E-05 SOLN. 3 2.1310E-05 SOLN. 4 2.2926E-05 SOLN. 5 2.7348E-05 SOLN. 6 3.2757E-05 SOLN. 7 3.4370E-05 SOLN. 8 3.6653E-05 SOLN. 9 3.7771E-05 SOLN. 10 4.3112E-05 SOLN. 11 4.5650E-05 SOLN. 12 4.8293E-05 SOLN. 13 4.9195E-05 MOLAR ABSORPTIVITIES OF INDIVIDUAL SPECIES CALCULATED BY PROGRAM USING MULTIPLE REGRESSION ALGORITHM. HEADING 1#REFERS TO THE SPECIES ibup(1)H(1) HEADING 2#REFERS TO THE SPECIES ibup WAVELENGTH 1 2 251.12 3.4284D+02 5.3762D+02 253.25 3.4020D+02 5.8861D+02 255.38 3.3183D+02 6.3053D+02 257.51 3.3248D+02 6.9724D+02 259.64 3.1075D+02 7.4287D+02 261.77 3.1788D+02 7.8739D+02 263.90 3.2538D+02 8.5759D+02 266.03 3.0027D+02 8.8538D+02 268.16 3.0056D+02 8.6473D+02 270.29 2.8596D+02 8.0958D+02 272.42 3.0049D+02 8.2863D+02 274.55 2.4315D+02 7.9891D+02 276.68 2.3103D+02 6.3297D+02 278.81 2.3071D+02 5.3408D+02 280.94 2.3019D+02 5.1532D+02 283.07 2.3142D+02 4.8925D+02 285.20 2.1525D+02 4.6489D+02 287.33 2.2902D+02 4.6740D+02 289.46 1.9675D+02 4.2036D+02 291.59 1.9105D+02 3.9598D+02 293.72 1.7744D+02 3.5094D+02 295.85 1.7740D+02 3.4091D+02 297.98 1.5430D+02 2.9269D+02 300.11 1.4804D+02 2.5902D+02 302.24 1.3676D+02 2.3246D+02 304.37 1.3356D+02 2.0381D+02 306.50 1.1505D+02 1.7085D+02 308.63 1.1130D+02 1.3144D+02 310.76 8.5710D+01 1.1535D+02 312.89 7.1158D+01 8.5714D+01 315.02 8.1592D+01 7.2840D+01 317.15 6.3334D+01 6.1917D+01 319.28 7.5940D+01 6.5656D+01 321.41 4.9086D+01 3.3405D+01 323.54 7.1900D+01 6.1022D+01 325.67 5.3078D+01 2.9401D+01 327.80 6.6945D+01 4.9346D+01 329.93 6.3085D+01 3.0551D+01 332.06 5.0075D+01 2.3869D+01 1Titrace Sylva Bordovska STANDARD DEVN. OF CALCULATED MOLAR ABSORPTIVITIES WAVELENGTH 1 2 251.12 6.1155D+00 7.9157D+00 253.25 5.8573D+00 7.5814D+00 255.38 7.0892D+00 9.1759D+00 257.51 7.6746D+00 9.9336D+00 259.64 7.3283D+00 9.4854D+00 261.77 8.2138D+00 1.0632D+01 263.90 9.2410D+00 1.1961D+01 266.03 8.9344D+00 1.1564D+01 268.16 7.1569D+00 9.2636D+00 270.29 9.0008D+00 1.1650D+01 272.42 9.4243D+00 1.2198D+01 274.55 8.9653D+00 1.1604D+01 276.68 6.7561D+00 8.7448D+00 278.81 6.6465D+00 8.6029D+00 280.94 6.2170D+00 8.0470D+00 283.07 8.5943D+00 1.1124D+01 285.20 8.0244D+00 1.0386D+01 287.33 7.5079D+00 9.7178D+00 289.46 6.7513D+00 8.7385D+00 291.59 8.4275D+00 1.0908D+01 293.72 6.7072D+00 8.6815D+00 295.85 6.7495D+00 8.7362D+00 297.98 5.9825D+00 7.7434D+00 300.11 7.6865D+00 9.9490D+00 302.24 4.9012D+00 6.3438D+00 304.37 7.5386D+00 9.7575D+00 306.50 5.4508D+00 7.0553D+00 308.63 5.9967D+00 7.7618D+00 310.76 6.6492D+00 8.6064D+00 312.89 5.6288D+00 7.2856D+00 315.02 3.7798D+00 4.8924D+00 317.15 5.3040D+00 6.8652D+00 319.28 2.9288D+00 3.7909D+00 321.41 4.4170D+00 5.7172D+00 323.54 6.5022D+00 8.4162D+00 325.67 5.4057D+00 6.9969D+00 327.80 5.9414D+00 7.6903D+00 329.93 5.8351D+00 7.5527D+00 332.06 5.9970D+00 7.7622D+00 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 ibup CHARACTER 1 IS USED TO REPRESENT THE SPECIES ibup(1)H(1) 1 COMPARISON SPECTRA NUMBER 1 RESIDUAL 251.12 * S * 1.1105D-03 253.25 * S * 8.8203D-04 255.38 * S * 1.0399D-03 257.51 * S * 8.5522D-04 259.64 * S * 1.6335D-04 261.77 * S + + + + + + + + + * 4.3821D-04 263.90 * S * 3.5863D-04 266.03 * S *-8.6144D-05 268.16 * S * 7.5272D-05 270.29 * S * 4.7775D-04 272.42 * S * 4.4537D-04 274.55 * S *-6.5300D-04 276.68 * S * 7.5518D-04 278.81 * S * 8.7975D-04 280.94 *E* * 1.1711D-03 283.07 *S + + + + + + + + + * 1.3373D-03 285.20 *S * 1.4894D-03 287.33 *S * 1.3068D-03 289.46 *S * 7.9356D-04 291.59 *S * 1.5001D-03 293.72 *S * 1.2859D-03 295.85 *S * 1.2853D-03 297.98 *S * 1.1212D-03 300.11 ** * 1.6226D-03 302.24 * * 9.2550D-04 304.37 * + + + + + + + + + * 8.6496D-04 306.50 * * 9.5287D-04 308.63 * * 1.1568D-03 310.76 * * 1.2217D-03 312.89 * * 1.0521D-03 315.02 * * 3.0157D-04 317.15 * * 6.5990D-04 319.28 * * 2.3069D-04 321.41 * * 7.2856D-04 323.54 * * 1.0888D-03 325.67 * + + + + + + + + + * 7.0561D-04 327.80 * * 9.3551D-04 329.93 * * 8.2806D-04 332.06 * * 8.6740D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 1 = 9.6109D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 251.120 0.000 0.000 98.590 0.000 1.410 253.250 0.000 0.000 98.720 0.000 1.280 255.380 0.000 0.000 98.833 0.000 1.167 257.510 0.000 0.000 98.942 0.000 1.058 259.640 0.000 0.000 99.070 0.000 0.930 261.770 0.000 0.000 99.102 0.000 0.898 263.900 0.000 0.000 99.156 0.000 0.844 266.030 0.000 0.000 99.245 0.000 0.755 268.160 0.000 0.000 99.226 0.000 0.774 270.290 0.000 0.000 99.214 0.000 0.786 272.420 0.000 0.000 99.193 0.000 0.807 274.550 0.000 0.000 99.322 0.000 0.678 276.680 0.000 0.000 99.188 0.000 0.812 278.810 0.000 0.000 99.040 0.000 0.960 280.940 0.000 0.000 99.008 0.000 0.992 283.070 0.000 0.000 98.950 0.000 1.050 285.200 0.000 0.000 98.972 0.000 1.028 287.330 0.000 0.000 98.913 0.000 1.087 289.460 0.000 0.000 98.961 0.000 1.039 291.590 0.000 0.000 98.929 0.000 1.071 293.720 0.000 0.000 98.878 0.000 1.122 295.850 0.000 0.000 98.846 0.000 1.154 297.980 0.000 0.000 98.831 0.000 1.169 300.110 0.000 0.000 98.734 0.000 1.266 302.240 0.000 0.000 98.697 0.000 1.303 304.370 0.000 0.000 98.551 0.000 1.449 306.500 0.000 0.000 98.512 0.000 1.488 308.630 0.000 0.000 98.136 0.000 1.864 310.760 0.000 0.000 98.360 0.000 1.640 312.890 0.000 0.000 98.172 0.000 1.828 315.020 0.000 0.000 97.549 0.000 2.451 317.150 0.000 0.000 97.757 0.000 2.243 319.280 0.000 0.000 97.471 0.000 2.529 321.410 0.000 0.000 96.809 0.000 3.191 323.540 0.000 0.000 97.425 0.000 2.575 325.670 0.000 0.000 96.108 0.000 3.892 327.800 0.000 0.000 97.046 0.000 2.954 329.930 0.000 0.000 95.573 0.000 4.427 332.060 0.000 0.000 95.505 0.000 4.495 1 COMPARISON SPECTRA NUMBER 2 RESIDUAL 251.12 **E *-1.0802D-03 253.25 *LS *-1.1475D-03 255.38 *LS *-1.4023D-03 257.51 *LS *-1.2571D-03 259.64 * S *-1.0324D-03 261.77 * S + + + + + + + + + *-1.6421D-03 263.90 * S *-1.7286D-03 266.03 * S *-1.4647D-03 268.16 * S *-1.2855D-03 270.29 * S *-1.6204D-03 272.42 * S *-1.9727D-03 274.55 * S *-7.6423D-04 276.68 *LS *-1.4625D-03 278.81 *S *-1.2258D-03 280.94 *S *-7.6659D-04 283.07 *S + + + + + + + + + *-1.3758D-03 285.20 *S *-9.7282D-04 287.33 *S *-1.4741D-03 289.46 *S *-1.2312D-03 291.59 *S *-1.4820D-03 293.72 *S *-1.1485D-03 295.85 *S *-4.3396D-04 297.98 *S *-4.8733D-04 300.11 * *-4.9169D-04 302.24 * *-5.4086D-04 304.37 * + + + + + + + + + *-8.0079D-04 306.50 * *-4.3370D-04 308.63 * *-8.6858D-04 310.76 * *-7.0229D-04 312.89 * *-1.0701D-03 315.02 * *-5.1672D-04 317.15 * *-3.6096D-04 319.28 * *-2.0223D-04 321.41 * *-5.2297D-04 323.54 * *-5.3903D-04 325.67 * + + + + + + + + + *-1.6318D-04 327.80 * *-2.5994D-04 329.93 * *-1.9093D-04 332.06 * *-1.3049D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 2 = 1.0879D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 251.120 0.000 0.000 78.784 0.000 21.216 253.250 0.000 0.000 80.382 0.000 19.618 255.380 0.000 0.000 81.817 0.000 18.183 257.510 0.000 0.000 83.239 0.000 16.761 259.640 0.000 0.000 84.987 0.000 15.013 261.770 0.000 0.000 85.435 0.000 14.565 263.900 0.000 0.000 86.191 0.000 13.809 266.030 0.000 0.000 87.473 0.000 12.527 268.160 0.000 0.000 87.201 0.000 12.799 270.290 0.000 0.000 87.020 0.000 12.980 272.420 0.000 0.000 86.720 0.000 13.280 274.550 0.000 0.000 88.611 0.000 11.389 276.680 0.000 0.000 86.645 0.000 13.355 278.810 0.000 0.000 84.573 0.000 15.427 280.940 0.000 0.000 84.130 0.000 15.870 283.070 0.000 0.000 83.351 0.000 16.649 285.200 0.000 0.000 83.645 0.000 16.355 287.330 0.000 0.000 82.856 0.000 17.144 289.460 0.000 0.000 83.497 0.000 16.503 291.590 0.000 0.000 83.074 0.000 16.926 293.720 0.000 0.000 82.405 0.000 17.595 295.850 0.000 0.000 81.984 0.000 18.016 297.980 0.000 0.000 81.791 0.000 18.209 300.110 0.000 0.000 80.558 0.000 19.442 302.240 0.000 0.000 80.100 0.000 19.900 304.370 0.000 0.000 78.325 0.000 21.675 306.500 0.000 0.000 77.859 0.000 22.141 308.630 0.000 0.000 73.659 0.000 26.341 310.760 0.000 0.000 76.117 0.000 23.883 312.890 0.000 0.000 74.043 0.000 25.957 315.020 0.000 0.000 67.888 0.000 32.112 317.150 0.000 0.000 69.835 0.000 30.165 319.280 0.000 0.000 67.185 0.000 32.815 321.410 0.000 0.000 61.709 0.000 38.291 323.540 0.000 0.000 66.775 0.000 33.225 325.670 0.000 0.000 56.742 0.000 43.258 327.800 0.000 0.000 63.577 0.000 36.423 329.930 0.000 0.000 53.420 0.000 46.580 332.060 0.000 0.000 53.025 0.000 46.975 1 COMPARISON SPECTRA NUMBER 3 RESIDUAL 251.12 *S *-6.0648D-04 253.25 *LS *-5.8831D-04 255.38 *LS *-9.4623D-04 257.51 *LS *-1.0772D-03 259.64 *LS *-9.3077D-04 261.77 *LS + + + + + + + + + *-6.0775D-04 263.90 * S *-8.5705D-04 266.03 * S *-5.4493D-04 268.16 * S *-4.8866D-04 270.29 * S *-1.0488D-03 272.42 * S *-6.8426D-04 274.55 *LS *-5.6125D-04 276.68 *S *-7.0753D-04 278.81 *S *-8.3330D-04 280.94 *S *-1.0682D-03 283.07 *S + + + + + + + + + *-1.4813D-03 285.20 *S *-1.1763D-03 287.33 *S *-6.9575D-04 289.46 *S *-8.7585D-04 291.59 *S *-1.2615D-03 293.72 *S *-1.2447D-03 295.85 *S *-8.4447D-04 297.98 *E *-7.3432D-04 300.11 * *-1.3451D-03 302.24 * *-5.0771D-04 304.37 * + + + + + + + + + * 2.9455D-05 306.50 * *-2.0997D-04 308.63 * *-2.2095D-04 310.76 * *-7.9198D-04 312.89 * *-2.7222D-04 315.02 * *-1.9122D-04 317.15 * *-4.3918D-04 319.28 * *-6.0325D-04 321.41 * *-1.8462D-04 323.54 * *-9.6914D-04 325.67 * + + + + + + + + + *-1.5385D-04 327.80 * *-6.9227D-04 329.93 * *-9.5844D-04 332.06 * * 5.6787D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 3 = 8.0411D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 251.120 0.000 0.000 71.473 0.000 28.527 253.250 0.000 0.000 73.436 0.000 26.564 255.380 0.000 0.000 75.223 0.000 24.777 257.510 0.000 0.000 77.015 0.000 22.985 259.640 0.000 0.000 79.251 0.000 20.749 261.770 0.000 0.000 79.829 0.000 20.171 263.900 0.000 0.000 80.810 0.000 19.190 266.030 0.000 0.000 82.490 0.000 17.510 268.160 0.000 0.000 82.133 0.000 17.867 270.290 0.000 0.000 81.895 0.000 18.105 272.420 0.000 0.000 81.502 0.000 18.498 274.550 0.000 0.000 83.999 0.000 16.001 276.680 0.000 0.000 81.404 0.000 18.596 278.810 0.000 0.000 78.717 0.000 21.283 280.940 0.000 0.000 78.151 0.000 21.849 283.070 0.000 0.000 77.158 0.000 22.842 285.200 0.000 0.000 77.532 0.000 22.468 287.330 0.000 0.000 76.530 0.000 23.470 289.460 0.000 0.000 77.343 0.000 22.657 291.590 0.000 0.000 76.806 0.000 23.194 293.720 0.000 0.000 75.961 0.000 24.039 295.850 0.000 0.000 75.432 0.000 24.568 297.980 0.000 0.000 75.190 0.000 24.810 300.110 0.000 0.000 73.654 0.000 26.346 302.240 0.000 0.000 73.088 0.000 26.912 304.370 0.000 0.000 70.914 0.000 29.086 306.500 0.000 0.000 70.349 0.000 29.651 308.630 0.000 0.000 65.359 0.000 34.641 310.760 0.000 0.000 68.257 0.000 31.743 312.890 0.000 0.000 65.807 0.000 34.193 315.020 0.000 0.000 58.786 0.000 41.214 317.150 0.000 0.000 60.968 0.000 39.032 319.280 0.000 0.000 58.008 0.000 41.992 321.410 0.000 0.000 52.092 0.000 47.908 323.540 0.000 0.000 57.555 0.000 42.445 325.670 0.000 0.000 46.950 0.000 53.050 327.800 0.000 0.000 54.080 0.000 45.920 329.930 0.000 0.000 43.623 0.000 56.377 332.060 0.000 0.000 43.233 0.000 56.767 1 COMPARISON SPECTRA NUMBER 4 RESIDUAL 251.12 *S *-1.3342D-05 253.25 *S *-6.0959D-05 255.38 *LS *-2.0224D-05 257.51 *LS * 1.1592D-04 259.64 *LS * 3.1840D-04 261.77 *LS + + + + + + + + + * 6.4589D-04 263.90 * S * 9.0312D-04 266.03 * S * 7.7070D-04 268.16 * S * 5.1585D-04 270.29 *LS * 5.9037D-04 272.42 *LS * 7.0055D-04 274.55 *LS * 5.4598D-04 276.68 *S * 4.0662D-04 278.81 *S *-6.6435D-06 280.94 *S * 3.3902D-04 283.07 *S + + + + + + + + + * 2.5305D-04 285.20 *S *-4.0270D-04 287.33 *S *-1.9194D-04 289.46 *S * 1.5391D-04 291.59 *S * 3.5651D-04 293.72 *S * 2.2717D-04 295.85 *S *-5.6239D-04 297.98 * *-3.3656D-04 300.11 * *-4.9198D-04 302.24 * *-1.7484D-04 304.37 * + + + + + + + + + * 7.5517D-05 306.50 * *-1.1655D-03 308.63 * *-2.0975D-04 310.76 * *-6.5912D-04 312.89 * *-2.1792D-04 315.02 * * 8.3978D-04 317.15 * *-4.8002D-04 319.28 * * 2.2424D-04 321.41 * *-5.7834D-04 323.54 * *-3.3869D-04 325.67 * + + + + + + + + + *-1.0826D-03 327.80 * *-1.8293D-04 329.93 * *-4.5193D-04 332.06 * *-5.1491D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 4 = 5.0777D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 251.120 0.000 0.000 68.927 0.000 31.073 253.250 0.000 0.000 70.993 0.000 29.007 255.380 0.000 0.000 72.884 0.000 27.116 257.510 0.000 0.000 74.789 0.000 25.211 259.640 0.000 0.000 77.177 0.000 22.823 261.770 0.000 0.000 77.796 0.000 22.204 263.900 0.000 0.000 78.851 0.000 21.149 266.030 0.000 0.000 80.661 0.000 19.339 268.160 0.000 0.000 80.275 0.000 19.725 270.290 0.000 0.000 80.019 0.000 19.981 272.420 0.000 0.000 79.595 0.000 20.405 274.550 0.000 0.000 82.294 0.000 17.706 276.680 0.000 0.000 79.489 0.000 20.511 278.810 0.000 0.000 76.606 0.000 23.394 280.940 0.000 0.000 76.000 0.000 24.000 283.070 0.000 0.000 74.940 0.000 25.060 285.200 0.000 0.000 75.339 0.000 24.661 287.330 0.000 0.000 74.273 0.000 25.727 289.460 0.000 0.000 75.138 0.000 24.862 291.590 0.000 0.000 74.566 0.000 25.434 293.720 0.000 0.000 73.668 0.000 26.332 295.850 0.000 0.000 73.106 0.000 26.894 297.980 0.000 0.000 72.849 0.000 27.151 300.110 0.000 0.000 71.224 0.000 28.776 302.240 0.000 0.000 70.626 0.000 29.374 304.370 0.000 0.000 68.340 0.000 31.660 306.500 0.000 0.000 67.748 0.000 32.252 308.630 0.000 0.000 62.552 0.000 37.448 310.760 0.000 0.000 65.562 0.000 34.438 312.890 0.000 0.000 63.016 0.000 36.984 315.020 0.000 0.000 55.807 0.000 44.193 317.150 0.000 0.000 58.034 0.000 41.966 319.280 0.000 0.000 55.015 0.000 44.985 321.410 0.000 0.000 49.048 0.000 50.952 323.540 0.000 0.000 54.556 0.000 45.444 325.670 0.000 0.000 43.932 0.000 56.068 327.800 0.000 0.000 51.044 0.000 48.956 329.930 0.000 0.000 40.654 0.000 59.346 332.060 0.000 0.000 40.272 0.000 59.728 1 COMPARISON SPECTRA NUMBER 5 RESIDUAL 251.12 *S *-5.2577D-04 253.25 *S *-1.8669D-04 255.38 *S *-4.7389D-05 257.51 *LS * 1.1145D-04 259.64 *LS * 1.5703D-04 261.77 *LS + + + + + + + + + * 2.3907D-04 263.90 *LS * 6.5486D-04 266.03 *LS * 6.3049D-04 268.16 *LS * 8.7326D-04 270.29 *LS * 3.9322D-04 272.42 *LS * 9.8345D-05 274.55 *LS * 5.8073D-04 276.68 *S * 4.8292D-04 278.81 *S * 1.7374D-04 280.94 *S * 1.6911D-04 283.07 *S + + + + + + + + + * 5.5889D-05 285.20 *S *-4.8757D-04 287.33 *S * 9.9626D-06 289.46 *S * 8.7199D-05 291.59 *S *-5.4151D-04 293.72 *S * 1.5122D-04 295.85 *S *-7.3613D-04 297.98 * *-7.2211D-04 300.11 * *-8.2031D-04 302.24 * *-6.2851D-04 304.37 * + + + + + + + + + *-3.0054D-04 306.50 * *-4.0459D-04 308.63 * *-6.3904D-04 310.76 * * 5.3257D-04 312.89 * *-4.1746D-04 315.02 * *-2.9659D-05 317.15 * *-1.4587D-04 319.28 * * 2.7458D-04 321.41 * * 1.5894D-04 323.54 * * 1.1730D-04 325.67 * + + + + + + + + + * 1.0700D-04 327.80 * * 3.7080D-04 329.93 * * 7.1088D-04 332.06 * * 5.8693D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 5 = 4.5137D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 251.120 0.000 0.000 61.625 0.000 38.375 253.250 0.000 0.000 63.922 0.000 36.078 255.380 0.000 0.000 66.054 0.000 33.946 257.510 0.000 0.000 68.229 0.000 31.771 259.640 0.000 0.000 70.998 0.000 29.002 261.770 0.000 0.000 71.724 0.000 28.276 263.900 0.000 0.000 72.966 0.000 27.034 266.030 0.000 0.000 75.121 0.000 24.879 268.160 0.000 0.000 74.659 0.000 25.341 270.290 0.000 0.000 74.353 0.000 25.647 272.420 0.000 0.000 73.849 0.000 26.151 274.550 0.000 0.000 77.088 0.000 22.912 276.680 0.000 0.000 73.723 0.000 26.277 278.810 0.000 0.000 70.331 0.000 29.669 280.940 0.000 0.000 69.627 0.000 30.373 283.070 0.000 0.000 68.404 0.000 31.596 285.200 0.000 0.000 68.863 0.000 31.137 287.330 0.000 0.000 67.637 0.000 32.363 289.460 0.000 0.000 68.632 0.000 31.368 291.590 0.000 0.000 67.974 0.000 32.026 293.720 0.000 0.000 66.945 0.000 33.055 295.850 0.000 0.000 66.306 0.000 33.694 297.980 0.000 0.000 66.015 0.000 33.985 300.110 0.000 0.000 64.181 0.000 35.819 302.240 0.000 0.000 63.512 0.000 36.488 304.370 0.000 0.000 60.978 0.000 39.022 306.500 0.000 0.000 60.328 0.000 39.672 308.630 0.000 0.000 54.736 0.000 45.264 310.760 0.000 0.000 57.951 0.000 42.049 312.890 0.000 0.000 55.227 0.000 44.773 315.020 0.000 0.000 47.759 0.000 52.241 317.150 0.000 0.000 50.028 0.000 49.972 319.280 0.000 0.000 46.960 0.000 53.040 321.410 0.000 0.000 41.069 0.000 58.931 323.540 0.000 0.000 46.498 0.000 53.502 325.670 0.000 0.000 36.193 0.000 63.807 327.800 0.000 0.000 43.014 0.000 56.986 329.930 0.000 0.000 33.152 0.000 66.848 332.060 0.000 0.000 32.802 0.000 67.198 1 COMPARISON SPECTRA NUMBER 6 RESIDUAL 251.12 *S *-3.8528D-04 253.25 *S *-3.5040D-04 255.38 *S * 1.5988D-04 257.51 *S *-2.7675D-04 259.64 *S * 5.4851D-04 261.77 *LS + + + + + + + + + *-1.7577D-04 263.90 *LS *-2.7226D-04 266.03 *LS *-5.6729D-05 268.16 *LS *-2.9371D-04 270.29 *LS * 2.8681D-05 272.42 *LS * 4.9630D-04 274.55 *S * 5.3440D-04 276.68 *S *-1.3016D-04 278.81 *S *-4.0104D-04 280.94 *S *-6.2898D-04 283.07 *S + + + + + + + + + *-2.3754D-04 285.20 *S *-6.4162D-04 287.33 *S *-2.9623D-04 289.46 *S * 6.2396D-04 291.59 *S *-1.5262D-04 293.72 *S * 3.2170D-05 295.85 *E *-5.5311D-04 297.98 * *-4.6814D-04 300.11 * *-2.9910D-04 302.24 * * 6.1445D-05 304.37 * + + + + + + + + + *-1.0649D-03 306.50 * * 1.0429D-04 308.63 * *-6.1618D-04 310.76 * *-4.6098D-04 312.89 * *-1.9336D-04 315.02 * *-3.8247D-04 317.15 * * 3.6766D-04 319.28 * * 1.8107D-04 321.41 * *-3.1432D-04 323.54 * *-4.0993D-05 325.67 * + + + + + + + + + *-5.7900D-04 327.80 * *-1.0701D-03 329.93 * *-4.2268D-06 332.06 * *-3.1139D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 6 = 4.3917D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 251.120 0.000 0.000 51.962 0.000 48.038 253.250 0.000 0.000 54.411 0.000 45.589 255.380 0.000 0.000 56.723 0.000 43.277 257.510 0.000 0.000 59.127 0.000 40.873 259.640 0.000 0.000 62.250 0.000 37.750 261.770 0.000 0.000 63.081 0.000 36.919 263.900 0.000 0.000 64.515 0.000 35.485 266.030 0.000 0.000 67.039 0.000 32.961 268.160 0.000 0.000 66.494 0.000 33.506 270.290 0.000 0.000 66.135 0.000 33.865 272.420 0.000 0.000 65.543 0.000 34.457 274.550 0.000 0.000 69.385 0.000 30.615 276.680 0.000 0.000 65.396 0.000 34.604 278.810 0.000 0.000 61.491 0.000 38.509 280.940 0.000 0.000 60.695 0.000 39.305 283.070 0.000 0.000 59.322 0.000 40.678 285.200 0.000 0.000 59.836 0.000 40.164 287.330 0.000 0.000 58.468 0.000 41.532 289.460 0.000 0.000 59.576 0.000 40.424 291.590 0.000 0.000 58.842 0.000 41.158 293.720 0.000 0.000 57.703 0.000 42.297 295.850 0.000 0.000 57.000 0.000 43.000 297.980 0.000 0.000 56.680 0.000 43.320 300.110 0.000 0.000 54.689 0.000 45.311 302.240 0.000 0.000 53.970 0.000 46.030 304.370 0.000 0.000 51.281 0.000 48.719 306.500 0.000 0.000 50.601 0.000 49.399 308.630 0.000 0.000 44.890 0.000 55.110 310.760 0.000 0.000 48.142 0.000 51.858 312.890 0.000 0.000 45.382 0.000 54.618 315.020 0.000 0.000 38.111 0.000 61.889 317.150 0.000 0.000 40.276 0.000 59.724 319.280 0.000 0.000 37.358 0.000 62.642 321.410 0.000 0.000 31.946 0.000 68.054 323.540 0.000 0.000 36.926 0.000 63.074 325.670 0.000 0.000 27.646 0.000 72.354 327.800 0.000 0.000 33.707 0.000 66.293 329.930 0.000 0.000 25.041 0.000 74.959 332.060 0.000 0.000 24.744 0.000 75.256 1 COMPARISON SPECTRA NUMBER 7 RESIDUAL 251.12 *S * 1.6340D-04 253.25 *S * 6.2163D-04 255.38 *S * 4.3371D-04 257.51 *S * 3.8336D-04 259.64 *S * 7.7888D-04 261.77 **T + + + + + + + + + * 5.7118D-04 263.90 *LS * 3.1939D-04 266.03 *LS * 5.0053D-04 268.16 *LS * 2.8336D-04 270.29 *S * 6.5329D-04 272.42 **T * 5.2557D-04 274.55 *S * 8.6218D-04 276.68 *S * 1.4511D-04 278.81 *S * 6.3745D-04 280.94 *S *-2.2401D-04 283.07 *S + + + + + + + + + * 3.4651D-04 285.20 *S * 9.0670D-04 287.33 *S * 4.3325D-04 289.46 *S * 4.9348D-05 291.59 *S * 7.1697D-04 293.72 * * 2.2755D-04 295.85 * *-9.9579D-05 297.98 * * 3.3701D-04 300.11 * * 1.4321D-05 302.24 * * 2.6658D-04 304.37 * + + + + + + + + + * 3.0937D-04 306.50 * * 6.1392D-04 308.63 * * 4.3408D-04 310.76 * * 2.8197D-04 312.89 * *-3.0012D-05 315.02 * *-3.0450D-04 317.15 * * 3.3883D-04 319.28 * *-3.3647D-04 321.41 * * 4.1391D-04 323.54 * *-1.8357D-04 325.67 * + + + + + + + + + *-2.3586D-04 327.80 * *-7.8648D-05 329.93 * *-6.2780D-04 332.06 * *-7.8163D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 7 = 4.4898D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 251.120 0.000 0.000 48.907 0.000 51.093 253.250 0.000 0.000 51.365 0.000 48.635 255.380 0.000 0.000 53.701 0.000 46.299 257.510 0.000 0.000 56.143 0.000 43.857 259.640 0.000 0.000 59.337 0.000 40.663 261.770 0.000 0.000 60.191 0.000 39.809 263.900 0.000 0.000 61.669 0.000 38.331 266.030 0.000 0.000 64.284 0.000 35.716 268.160 0.000 0.000 63.718 0.000 36.282 270.290 0.000 0.000 63.345 0.000 36.655 272.420 0.000 0.000 62.732 0.000 37.268 274.550 0.000 0.000 66.729 0.000 33.271 276.680 0.000 0.000 62.580 0.000 37.420 278.810 0.000 0.000 58.559 0.000 41.441 280.940 0.000 0.000 57.744 0.000 42.256 283.070 0.000 0.000 56.341 0.000 43.659 285.200 0.000 0.000 56.865 0.000 43.135 287.330 0.000 0.000 55.472 0.000 44.528 289.460 0.000 0.000 56.601 0.000 43.399 291.590 0.000 0.000 55.853 0.000 44.147 293.720 0.000 0.000 54.695 0.000 45.305 295.850 0.000 0.000 53.981 0.000 46.019 297.980 0.000 0.000 53.658 0.000 46.342 300.110 0.000 0.000 51.646 0.000 48.354 302.240 0.000 0.000 50.922 0.000 49.078 304.370 0.000 0.000 48.226 0.000 51.774 306.500 0.000 0.000 47.547 0.000 52.453 308.630 0.000 0.000 41.888 0.000 58.112 310.760 0.000 0.000 45.101 0.000 54.899 312.890 0.000 0.000 42.372 0.000 57.628 315.020 0.000 0.000 35.272 0.000 64.728 317.150 0.000 0.000 37.373 0.000 62.627 319.280 0.000 0.000 34.544 0.000 65.456 321.410 0.000 0.000 29.349 0.000 70.651 323.540 0.000 0.000 34.127 0.000 65.873 325.670 0.000 0.000 25.268 0.000 74.732 327.800 0.000 0.000 31.032 0.000 68.968 329.930 0.000 0.000 22.817 0.000 77.183 332.060 0.000 0.000 22.539 0.000 77.461 1 COMPARISON SPECTRA NUMBER 8 RESIDUAL 251.12 *S * 4.8962D-04 253.25 *S * 4.7229D-04 255.38 *S * 4.3249D-04 257.51 *S * 9.0616D-04 259.64 *S * 7.6583D-04 261.77 *S + + + + + + + + + * 9.9667D-04 263.90 **T * 6.8757D-04 266.03 **T * 1.3429D-03 268.16 *S * 9.7457D-04 270.29 *S * 9.5719D-04 272.42 *S * 1.0121D-03 274.55 *S * 8.6173D-04 276.68 *S * 1.1318D-04 278.81 *S * 8.5476D-04 280.94 *S *-1.5301D-04 283.07 *S + + + + + + + + + * 8.9688D-04 285.20 *S * 7.8082D-04 287.33 *S *-1.1394D-04 289.46 *S * 1.8197D-04 291.59 *S *-8.5697D-05 293.72 * *-4.9266D-05 295.85 * * 8.1844D-04 297.98 * * 7.3048D-04 300.11 * * 3.4405D-05 302.24 * *-3.1438D-04 304.37 * + + + + + + + + + * 3.1658D-04 306.50 * * 7.5187D-05 308.63 * * 1.8859D-05 310.76 * *-7.0094D-04 312.89 * * 6.7958D-04 315.02 * *-9.1661D-05 317.15 * *-4.3106D-04 319.28 * * 2.4387D-04 321.41 * *-2.0835D-04 323.54 * * 2.0615D-04 325.67 * + + + + + + + + + * 4.0414D-04 327.80 * *-2.1474D-04 329.93 * * 1.8242D-04 332.06 * * 3.3762D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 8 = 6.1250D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 251.120 0.000 0.000 44.439 0.000 55.561 253.250 0.000 0.000 46.879 0.000 53.121 255.380 0.000 0.000 49.217 0.000 50.783 257.510 0.000 0.000 51.682 0.000 48.318 259.640 0.000 0.000 54.941 0.000 45.059 261.770 0.000 0.000 55.818 0.000 44.182 263.900 0.000 0.000 57.344 0.000 42.656 266.030 0.000 0.000 60.063 0.000 39.937 268.160 0.000 0.000 59.472 0.000 40.528 270.290 0.000 0.000 59.083 0.000 40.917 272.420 0.000 0.000 58.446 0.000 41.554 274.550 0.000 0.000 62.628 0.000 37.372 276.680 0.000 0.000 58.288 0.000 41.712 278.810 0.000 0.000 54.144 0.000 45.856 280.940 0.000 0.000 53.311 0.000 46.689 283.070 0.000 0.000 51.884 0.000 48.116 285.200 0.000 0.000 52.416 0.000 47.584 287.330 0.000 0.000 51.003 0.000 48.997 289.460 0.000 0.000 52.148 0.000 47.852 291.590 0.000 0.000 51.389 0.000 48.611 293.720 0.000 0.000 50.218 0.000 49.782 295.850 0.000 0.000 49.499 0.000 50.501 297.980 0.000 0.000 49.174 0.000 50.826 300.110 0.000 0.000 47.158 0.000 52.842 302.240 0.000 0.000 46.437 0.000 53.563 304.370 0.000 0.000 43.767 0.000 56.233 306.500 0.000 0.000 43.098 0.000 56.902 308.630 0.000 0.000 37.590 0.000 62.410 310.760 0.000 0.000 40.704 0.000 59.296 312.890 0.000 0.000 38.057 0.000 61.943 315.020 0.000 0.000 31.287 0.000 68.713 317.150 0.000 0.000 33.273 0.000 66.727 319.280 0.000 0.000 30.603 0.000 69.397 321.410 0.000 0.000 25.767 0.000 74.233 323.540 0.000 0.000 30.211 0.000 69.789 325.670 0.000 0.000 22.029 0.000 77.971 327.800 0.000 0.000 27.324 0.000 72.676 329.930 0.000 0.000 19.808 0.000 80.192 332.060 0.000 0.000 19.558 0.000 80.442 1 COMPARISON SPECTRA NUMBER 9 RESIDUAL 251.12 *S * 6.4682D-04 253.25 *S * 6.1444D-04 255.38 *S * 9.3334D-04 257.51 *S * 1.2180D-03 259.64 *S * 1.0103D-03 261.77 *S + + + + + + + + + * 1.2123D-03 263.90 **T * 1.5540D-03 266.03 *S * 1.2551D-03 268.16 *S * 8.4722D-04 270.29 *S * 1.4373D-03 272.42 *S * 1.3021D-03 274.55 *S * 1.5469D-03 276.68 *S * 6.3464D-04 278.81 *S * 4.7260D-04 280.94 *S * 2.6249D-05 283.07 *S + + + + + + + + + * 2.8470D-04 285.20 *S * 7.3853D-05 287.33 *S * 1.0017D-03 289.46 *S * 1.0712D-03 291.59 *S * 5.0145D-04 293.72 * *-2.1990D-04 295.85 * * 2.9899D-04 297.98 * *-1.4679D-04 300.11 * * 6.4683D-04 302.24 * * 2.0719D-04 304.37 * + + + + + + + + + * 4.2565D-04 306.50 * * 1.8147D-04 308.63 * *-1.5391D-04 310.76 * * 2.9870D-04 312.89 * * 1.4014D-04 315.02 * *-2.9402D-04 317.15 * *-2.0560D-04 319.28 * *-1.0176D-04 321.41 * *-3.8890D-05 323.54 * * 3.4018D-04 325.67 * + + + + + + + + + * 5.6954D-04 327.80 * *-2.5916D-04 329.93 * *-5.2028D-04 332.06 * *-8.6137D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 9 = 7.5240D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 251.120 0.000 0.000 42.185 0.000 57.815 253.250 0.000 0.000 44.601 0.000 55.399 255.380 0.000 0.000 46.926 0.000 53.074 257.510 0.000 0.000 49.388 0.000 50.612 259.640 0.000 0.000 52.659 0.000 47.341 261.770 0.000 0.000 53.544 0.000 46.456 263.900 0.000 0.000 55.085 0.000 44.915 266.030 0.000 0.000 57.841 0.000 42.159 268.160 0.000 0.000 57.241 0.000 42.759 270.290 0.000 0.000 56.847 0.000 43.153 272.420 0.000 0.000 56.201 0.000 43.799 274.550 0.000 0.000 60.456 0.000 39.544 276.680 0.000 0.000 56.041 0.000 43.959 278.810 0.000 0.000 51.857 0.000 48.143 280.940 0.000 0.000 51.020 0.000 48.980 283.070 0.000 0.000 49.590 0.000 50.410 285.200 0.000 0.000 50.123 0.000 49.877 287.330 0.000 0.000 48.709 0.000 51.291 289.460 0.000 0.000 49.854 0.000 50.146 291.590 0.000 0.000 49.094 0.000 50.906 293.720 0.000 0.000 47.924 0.000 52.076 295.850 0.000 0.000 47.206 0.000 52.794 297.980 0.000 0.000 46.882 0.000 53.118 300.110 0.000 0.000 44.878 0.000 55.122 302.240 0.000 0.000 44.162 0.000 55.838 304.370 0.000 0.000 41.522 0.000 58.478 306.500 0.000 0.000 40.862 0.000 59.138 308.630 0.000 0.000 35.462 0.000 64.538 310.760 0.000 0.000 38.508 0.000 61.492 312.890 0.000 0.000 35.918 0.000 64.082 315.020 0.000 0.000 29.348 0.000 70.652 317.150 0.000 0.000 31.267 0.000 68.733 319.280 0.000 0.000 28.688 0.000 71.312 321.410 0.000 0.000 24.050 0.000 75.950 323.540 0.000 0.000 28.311 0.000 71.689 325.670 0.000 0.000 20.492 0.000 79.508 327.800 0.000 0.000 25.539 0.000 74.461 329.930 0.000 0.000 18.390 0.000 81.610 332.060 0.000 0.000 18.153 0.000 81.847 1 COMPARISON SPECTRA NUMBER 10 RESIDUAL 251.12 *S * 2.7084D-04 253.25 *S * 2.6172D-04 255.38 *S *-2.8912D-04 257.51 *S * 6.5366D-05 259.64 *S *-8.7237D-05 261.77 *S + + + + + + + + + *-3.2522D-04 263.90 *S *-6.3808D-05 266.03 *S *-2.3828D-04 268.16 *S *-3.8257D-05 270.29 *S *-2.4034D-04 272.42 *S * 1.5219D-05 274.55 *S *-1.3729D-04 276.68 *S *-2.2212D-05 278.81 *S *-7.2317D-05 280.94 *S *-5.1142D-05 283.07 *S + + + + + + + + + * 1.5921D-04 285.20 *S * 1.0425D-04 287.33 *S *-5.2383D-04 289.46 *E *-6.1824D-04 291.59 * * 4.6398D-04 293.72 * *-3.2296D-05 295.85 * * 5.7503D-04 297.98 * * 4.5364D-04 300.11 * * 4.0376D-04 302.24 * *-1.0991D-06 304.37 * + + + + + + + + + *-1.2556D-03 306.50 * * 1.0660D-04 308.63 * * 4.8092D-04 310.76 * *-2.5020D-04 312.89 * * 1.7097D-04 315.02 * * 1.7836D-04 317.15 * * 1.5465D-04 319.28 * * 1.7783D-04 321.41 * * 4.3269D-04 323.54 * *-8.5802D-04 325.67 * + + + + + + + + + * 5.8885D-04 327.80 * * 6.6158D-04 329.93 * * 3.2533D-04 332.06 * * 2.6770D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 10 = 3.9679D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 251.120 0.000 0.000 30.787 0.000 69.213 253.250 0.000 0.000 32.922 0.000 67.078 255.380 0.000 0.000 35.023 0.000 64.977 257.510 0.000 0.000 37.299 0.000 62.701 259.640 0.000 0.000 40.409 0.000 59.591 261.770 0.000 0.000 41.267 0.000 58.733 263.900 0.000 0.000 42.780 0.000 57.220 266.030 0.000 0.000 45.546 0.000 54.454 268.160 0.000 0.000 44.937 0.000 55.063 270.290 0.000 0.000 44.539 0.000 55.461 272.420 0.000 0.000 43.891 0.000 56.109 274.550 0.000 0.000 48.241 0.000 51.759 276.680 0.000 0.000 43.731 0.000 56.269 278.810 0.000 0.000 39.638 0.000 60.362 280.940 0.000 0.000 38.839 0.000 61.161 283.070 0.000 0.000 37.488 0.000 62.512 285.200 0.000 0.000 37.990 0.000 62.010 287.330 0.000 0.000 36.666 0.000 63.334 289.460 0.000 0.000 37.736 0.000 62.264 291.590 0.000 0.000 37.025 0.000 62.975 293.720 0.000 0.000 35.939 0.000 64.061 295.850 0.000 0.000 35.280 0.000 64.720 297.980 0.000 0.000 34.983 0.000 65.017 300.110 0.000 0.000 33.170 0.000 66.830 302.240 0.000 0.000 32.531 0.000 67.469 304.370 0.000 0.000 30.210 0.000 69.790 306.500 0.000 0.000 29.639 0.000 70.361 308.630 0.000 0.000 25.092 0.000 74.908 310.760 0.000 0.000 27.629 0.000 72.371 312.890 0.000 0.000 25.467 0.000 74.533 315.020 0.000 0.000 20.207 0.000 79.793 317.150 0.000 0.000 21.711 0.000 78.289 319.280 0.000 0.000 19.695 0.000 80.305 321.410 0.000 0.000 16.181 0.000 83.819 323.540 0.000 0.000 19.403 0.000 80.597 325.670 0.000 0.000 13.579 0.000 86.421 327.800 0.000 0.000 17.293 0.000 82.707 329.930 0.000 0.000 12.078 0.000 87.922 332.060 0.000 0.000 11.911 0.000 88.089 1 COMPARISON SPECTRA NUMBER 11 RESIDUAL 251.12 *S *-1.8724D-04 253.25 *S *-1.4276D-04 255.38 *S * 2.3456D-04 257.51 *S *-5.1398D-04 259.64 *S *-1.2375D-04 261.77 *S + + + + + + + + + *-5.2387D-04 263.90 *S *-4.7964D-05 266.03 *S *-5.8182D-04 268.16 *S *-3.5556D-04 270.29 *S *-3.5744D-04 272.42 *S *-3.2246D-04 274.55 *S *-9.6791D-04 276.68 *S * 3.9842D-04 278.81 *S *-1.4800D-04 280.94 *S * 4.2157D-04 283.07 *S + + + + + + + + + *-5.5467D-04 285.20 *S * 1.3530D-04 287.33 *S * 3.3377D-04 289.46 * *-2.9092D-04 291.59 * *-3.8115D-04 293.72 * * 1.6257D-04 295.85 * * 1.5231D-04 297.98 * *-6.1072D-05 300.11 * * 2.5775D-04 302.24 * * 7.2583D-04 304.37 * + + + + + + + + + * 4.6115D-05 306.50 * *-2.0888D-04 308.63 * * 7.1164D-05 310.76 * * 6.1699D-04 312.89 * *-2.8241D-04 315.02 * * 1.5121D-04 317.15 * * 1.1239D-03 319.28 * *-7.5394D-05 321.41 * *-4.3767D-04 323.54 * *-8.7177D-06 325.67 * + + + + + + + + + * 3.6805D-05 327.80 * *-1.6299D-04 329.93 * *-7.2502D-06 332.06 * * 5.8510D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 11 = 4.0838D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 251.120 0.000 0.000 24.966 0.000 75.034 253.250 0.000 0.000 26.853 0.000 73.147 255.380 0.000 0.000 28.733 0.000 71.267 257.510 0.000 0.000 30.794 0.000 69.206 259.640 0.000 0.000 33.653 0.000 66.347 261.770 0.000 0.000 34.450 0.000 65.550 263.900 0.000 0.000 35.866 0.000 64.134 266.030 0.000 0.000 38.485 0.000 61.515 268.160 0.000 0.000 37.906 0.000 62.094 270.290 0.000 0.000 37.527 0.000 62.473 272.420 0.000 0.000 36.913 0.000 63.087 274.550 0.000 0.000 41.078 0.000 58.922 276.680 0.000 0.000 36.762 0.000 63.238 278.810 0.000 0.000 32.939 0.000 67.061 280.940 0.000 0.000 32.203 0.000 67.797 283.070 0.000 0.000 30.967 0.000 69.033 285.200 0.000 0.000 31.425 0.000 68.575 287.330 0.000 0.000 30.218 0.000 69.782 289.460 0.000 0.000 31.193 0.000 68.807 291.590 0.000 0.000 30.545 0.000 69.455 293.720 0.000 0.000 29.560 0.000 70.440 295.850 0.000 0.000 28.964 0.000 71.036 297.980 0.000 0.000 28.697 0.000 71.303 300.110 0.000 0.000 27.074 0.000 72.926 302.240 0.000 0.000 26.506 0.000 73.494 304.370 0.000 0.000 24.459 0.000 75.541 306.500 0.000 0.000 23.959 0.000 76.041 308.630 0.000 0.000 20.036 0.000 79.964 310.760 0.000 0.000 22.213 0.000 77.787 312.890 0.000 0.000 20.356 0.000 79.644 315.020 0.000 0.000 15.925 0.000 84.075 317.150 0.000 0.000 17.180 0.000 82.820 319.280 0.000 0.000 15.501 0.000 84.499 321.410 0.000 0.000 12.618 0.000 87.382 323.540 0.000 0.000 15.260 0.000 84.740 325.670 0.000 0.000 10.517 0.000 89.483 327.800 0.000 0.000 13.525 0.000 86.475 329.930 0.000 0.000 9.318 0.000 90.682 332.060 0.000 0.000 9.185 0.000 90.815 1 COMPARISON SPECTRA NUMBER 12 RESIDUAL 251.12 *S * 2.7921D-04 253.25 *S *-1.4535D-04 255.38 *S *-2.4915D-04 257.51 *S *-3.2067D-04 259.64 *S *-6.8268D-04 261.77 *S + + + + + + + + + *-6.4087D-04 263.90 *S *-8.8907D-04 266.03 *S *-9.8087D-04 268.16 *S *-3.3017D-04 270.29 *S *-6.2259D-04 272.42 *S *-7.7766D-04 274.55 *S *-9.0795D-04 276.68 *S * 2.3281D-04 278.81 *S *-5.0257D-04 280.94 *S * 2.4032D-04 283.07 *S + + + + + + + + + *-4.2965D-04 285.20 *S *-2.1890D-04 287.33 *S * 2.8331D-04 289.46 * * 1.8881D-05 291.59 * *-2.3820D-05 293.72 * * 2.4320D-04 295.85 * *-2.1159D-04 297.98 * *-6.5335D-05 300.11 * * 1.5007D-04 302.24 * *-1.6930D-04 304.37 * + + + + + + + + + * 7.6405D-05 306.50 * * 7.0769D-05 308.63 * * 6.9829D-04 310.76 * * 3.0506D-04 312.89 * * 5.2969D-04 315.02 * * 8.0975D-05 317.15 * *-3.4624D-05 319.28 * *-2.3154D-04 321.41 * * 6.3614D-05 323.54 * * 1.0657D-03 325.67 * + + + + + + + + + *-4.2876D-04 327.80 * * 6.8228D-04 329.93 * * 7.5359D-04 332.06 * *-4.7175D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 12 = 4.9123D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 251.120 0.000 0.000 18.601 0.000 81.399 253.250 0.000 0.000 20.137 0.000 79.863 255.380 0.000 0.000 21.686 0.000 78.314 257.510 0.000 0.000 23.407 0.000 76.593 259.640 0.000 0.000 25.836 0.000 74.164 261.770 0.000 0.000 26.523 0.000 73.477 263.900 0.000 0.000 27.751 0.000 72.249 266.030 0.000 0.000 30.055 0.000 69.945 268.160 0.000 0.000 29.541 0.000 70.459 270.290 0.000 0.000 29.207 0.000 70.793 272.420 0.000 0.000 28.666 0.000 71.334 274.550 0.000 0.000 32.378 0.000 67.622 276.680 0.000 0.000 28.534 0.000 71.466 278.810 0.000 0.000 25.225 0.000 74.775 280.940 0.000 0.000 24.598 0.000 75.402 283.070 0.000 0.000 23.552 0.000 76.448 285.200 0.000 0.000 23.939 0.000 76.061 287.330 0.000 0.000 22.924 0.000 77.076 289.460 0.000 0.000 23.743 0.000 76.257 291.590 0.000 0.000 23.198 0.000 76.802 293.720 0.000 0.000 22.373 0.000 77.627 295.850 0.000 0.000 21.878 0.000 78.122 297.980 0.000 0.000 21.656 0.000 78.344 300.110 0.000 0.000 20.318 0.000 79.682 302.240 0.000 0.000 19.853 0.000 80.147 304.370 0.000 0.000 18.192 0.000 81.808 306.500 0.000 0.000 17.790 0.000 82.210 308.630 0.000 0.000 14.682 0.000 85.318 310.760 0.000 0.000 16.397 0.000 83.603 312.890 0.000 0.000 14.933 0.000 85.067 315.020 0.000 0.000 11.512 0.000 88.488 317.150 0.000 0.000 12.470 0.000 87.530 319.280 0.000 0.000 11.190 0.000 88.810 321.410 0.000 0.000 9.022 0.000 90.978 323.540 0.000 0.000 11.007 0.000 88.993 325.670 0.000 0.000 7.469 0.000 92.531 327.800 0.000 0.000 9.700 0.000 90.300 329.930 0.000 0.000 6.592 0.000 93.408 332.060 0.000 0.000 6.495 0.000 93.505 1 COMPARISON SPECTRA NUMBER 13 RESIDUAL 251.12 *S *-1.6203D-04 253.25 *S *-2.3019D-04 255.38 *S *-2.7951D-04 257.51 *S *-2.0991D-04 259.64 *S *-8.8584D-04 261.77 *S + + + + + + + + + *-1.8795D-04 263.90 *S *-6.1901D-04 266.03 *S *-5.4662D-04 268.16 *S *-7.7796D-04 270.29 *S *-6.4855D-04 272.42 *S *-8.3879D-04 274.55 *S *-9.4083D-04 276.68 *S *-8.4660D-04 278.81 *S * 1.7135D-04 280.94 *S * 5.2477D-04 283.07 *S + + + + + + + + + * 7.4553D-04 285.20 * * 4.0979D-04 287.33 *S *-7.2868D-05 289.46 * * 3.6243D-05 291.59 * * 3.8951D-04 293.72 * * 3.6508D-04 295.85 * * 3.1134D-04 297.98 * * 3.7948D-04 300.11 * * 3.1875D-04 302.24 * * 1.5029D-04 304.37 * + + + + + + + + + * 1.2781D-03 306.50 * * 3.1762D-04 308.63 * *-1.5151D-04 310.76 * * 3.0877D-04 312.89 * *-8.8860D-05 315.02 * * 2.5850D-04 317.15 * *-5.4766D-04 319.28 * * 2.1840D-04 321.41 * * 4.8758D-04 323.54 * * 1.2023D-04 325.67 * + + + + + + + + + * 2.3144D-04 327.80 * * 2.7090D-04 329.93 * *-3.9238D-05 332.06 * * 6.5746D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 13 = 4.9683D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 251.120 0.000 0.000 16.349 0.000 83.651 253.250 0.000 0.000 17.739 0.000 82.261 255.380 0.000 0.000 19.148 0.000 80.852 257.510 0.000 0.000 20.722 0.000 79.278 259.640 0.000 0.000 22.955 0.000 77.045 261.770 0.000 0.000 23.590 0.000 76.410 263.900 0.000 0.000 24.727 0.000 75.273 266.030 0.000 0.000 26.874 0.000 73.126 268.160 0.000 0.000 26.394 0.000 73.606 270.290 0.000 0.000 26.082 0.000 73.918 272.420 0.000 0.000 25.578 0.000 74.422 274.550 0.000 0.000 29.053 0.000 70.947 276.680 0.000 0.000 25.455 0.000 74.545 278.810 0.000 0.000 22.392 0.000 77.608 280.940 0.000 0.000 21.815 0.000 78.185 283.070 0.000 0.000 20.855 0.000 79.145 285.200 0.000 0.000 21.209 0.000 78.791 287.330 0.000 0.000 20.279 0.000 79.721 289.460 0.000 0.000 21.029 0.000 78.971 291.590 0.000 0.000 20.529 0.000 79.471 293.720 0.000 0.000 19.776 0.000 80.224 295.850 0.000 0.000 19.323 0.000 80.677 297.980 0.000 0.000 19.121 0.000 80.879 300.110 0.000 0.000 17.904 0.000 82.096 302.240 0.000 0.000 17.482 0.000 82.518 304.370 0.000 0.000 15.980 0.000 84.020 306.500 0.000 0.000 15.618 0.000 84.382 308.630 0.000 0.000 12.830 0.000 87.170 310.760 0.000 0.000 14.365 0.000 85.635 312.890 0.000 0.000 13.053 0.000 86.947 315.020 0.000 0.000 10.013 0.000 89.987 317.150 0.000 0.000 10.861 0.000 89.139 319.280 0.000 0.000 9.728 0.000 90.272 321.410 0.000 0.000 7.819 0.000 92.181 323.540 0.000 0.000 9.566 0.000 90.434 325.670 0.000 0.000 6.458 0.000 93.542 327.800 0.000 0.000 8.414 0.000 91.586 329.930 0.000 0.000 5.692 0.000 94.308 332.060 0.000 0.000 5.608 0.000 94.392