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 Zuzka Rasagilin mesylát (25,0.0018) METAL1 METAL2 LIGAND1 LIGAND2 PROTON HYDROXO ******** ******** ********* ********* ******** ********* ABSENT ABSENT rasa ABSENT H ABSENT SPECIES FORMULA LOG BETA F OR V MOL.ABS. 1 rasa(1)H(1)................... 7.0000 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... rasa 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 230.4 TO 300.0 AT 2.4 INTERVALS ABSORBANCE MATRIX FOR 18 SOLUTIONS AND 30 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 1 0.0175 0.0171 0.0153 0.0145 0.0164 0.0160 0.0178 0.0185 0.0214 0.0247 0.0277 0.0323 0.0348 0.0372 0.0446 0.0404 0.0309 0.0446 0.0271 0.0132 0.0095 0.0085 0.0064 0.0090 0.0078 0.0084 0.0054 0.0066 0.0044 0.0062 2 0.0193 0.0174 0.0168 0.0162 0.0164 0.0166 0.0185 0.0184 0.0208 0.0246 0.0278 0.0330 0.0352 0.0372 0.0450 0.0406 0.0312 0.0450 0.0261 0.0139 0.0092 0.0103 0.0084 0.0100 0.0077 0.0073 0.0049 0.0070 0.0054 0.0078 3 0.0201 0.0184 0.0172 0.0164 0.0175 0.0173 0.0195 0.0193 0.0211 0.0247 0.0278 0.0336 0.0352 0.0378 0.0456 0.0412 0.0317 0.0459 0.0267 0.0131 0.0105 0.0109 0.0079 0.0107 0.0082 0.0073 0.0059 0.0058 0.0052 0.0065 4 0.0208 0.0201 0.0176 0.0176 0.0186 0.0178 0.0195 0.0198 0.0223 0.0254 0.0278 0.0332 0.0349 0.0380 0.0454 0.0405 0.0318 0.0463 0.0278 0.0146 0.0104 0.0117 0.0093 0.0122 0.0093 0.0085 0.0062 0.0086 0.0053 0.0079 5 0.0238 0.0207 0.0200 0.0183 0.0205 0.0183 0.0207 0.0209 0.0231 0.0255 0.0289 0.0337 0.0356 0.0383 0.0452 0.0401 0.0318 0.0456 0.0273 0.0153 0.0127 0.0122 0.0111 0.0104 0.0095 0.0090 0.0064 0.0094 0.0054 0.0082 6 0.0240 0.0212 0.0202 0.0195 0.0207 0.0187 0.0212 0.0208 0.0232 0.0249 0.0293 0.0326 0.0369 0.0374 0.0462 0.0402 0.0330 0.0449 0.0285 0.0145 0.0121 0.0119 0.0117 0.0127 0.0104 0.0097 0.0080 0.0103 0.0072 0.0079 7 0.0247 0.0224 0.0207 0.0192 0.0204 0.0190 0.0216 0.0214 0.0237 0.0262 0.0287 0.0341 0.0349 0.0380 0.0450 0.0409 0.0316 0.0444 0.0274 0.0156 0.0117 0.0123 0.0107 0.0112 0.0106 0.0102 0.0078 0.0096 0.0076 0.0089 8 0.0258 0.0237 0.0215 0.0212 0.0214 0.0207 0.0221 0.0221 0.0228 0.0268 0.0295 0.0343 0.0354 0.0377 0.0445 0.0398 0.0317 0.0445 0.0275 0.0171 0.0129 0.0117 0.0108 0.0131 0.0119 0.0113 0.0079 0.0096 0.0082 0.0098 9 0.0289 0.0253 0.0244 0.0216 0.0232 0.0201 0.0235 0.0218 0.0247 0.0264 0.0296 0.0329 0.0356 0.0374 0.0452 0.0390 0.0319 0.0430 0.0275 0.0176 0.0126 0.0135 0.0116 0.0151 0.0116 0.0117 0.0083 0.0108 0.0078 0.0102 10 0.0303 0.0275 0.0244 0.0244 0.0242 0.0224 0.0239 0.0231 0.0247 0.0273 0.0299 0.0350 0.0360 0.0382 0.0447 0.0387 0.0327 0.0437 0.0279 0.0160 0.0136 0.0129 0.0121 0.0136 0.0119 0.0109 0.0088 0.0102 0.0084 0.0101 11 0.0310 0.0274 0.0250 0.0227 0.0237 0.0223 0.0244 0.0223 0.0243 0.0262 0.0300 0.0329 0.0352 0.0367 0.0439 0.0383 0.0320 0.0422 0.0272 0.0164 0.0130 0.0134 0.0122 0.0144 0.0118 0.0129 0.0088 0.0118 0.0080 0.0095 12 0.0310 0.0280 0.0253 0.0236 0.0246 0.0215 0.0243 0.0228 0.0252 0.0272 0.0297 0.0329 0.0355 0.0368 0.0429 0.0379 0.0325 0.0415 0.0274 0.0177 0.0137 0.0144 0.0126 0.0138 0.0111 0.0129 0.0083 0.0113 0.0087 0.0110 13 0.0321 0.0291 0.0262 0.0237 0.0252 0.0227 0.0246 0.0231 0.0252 0.0265 0.0297 0.0322 0.0349 0.0358 0.0434 0.0378 0.0317 0.0418 0.0267 0.0162 0.0146 0.0142 0.0127 0.0142 0.0115 0.0113 0.0098 0.0109 0.0089 0.0114 14 0.0332 0.0296 0.0267 0.0247 0.0246 0.0233 0.0239 0.0239 0.0247 0.0275 0.0291 0.0335 0.0345 0.0370 0.0420 0.0377 0.0311 0.0422 0.0269 0.0167 0.0155 0.0137 0.0128 0.0137 0.0127 0.0127 0.0102 0.0107 0.0097 0.0106 15 0.0346 0.0299 0.0273 0.0259 0.0255 0.0227 0.0245 0.0245 0.0256 0.0272 0.0302 0.0330 0.0342 0.0365 0.0419 0.0371 0.0309 0.0415 0.0270 0.0179 0.0144 0.0143 0.0128 0.0156 0.0119 0.0125 0.0101 0.0111 0.0093 0.0110 16 0.0349 0.0316 0.0282 0.0260 0.0262 0.0239 0.0258 0.0243 0.0251 0.0272 0.0300 0.0329 0.0342 0.0360 0.0421 0.0363 0.0305 0.0407 0.0264 0.0179 0.0149 0.0150 0.0137 0.0153 0.0133 0.0127 0.0091 0.0114 0.0081 0.0109 17 0.0359 0.0317 0.0288 0.0264 0.0267 0.0245 0.0251 0.0249 0.0251 0.0270 0.0297 0.0324 0.0337 0.0355 0.0412 0.0367 0.0304 0.0401 0.0266 0.0194 0.0151 0.0158 0.0121 0.0157 0.0126 0.0137 0.0096 0.0120 0.0096 0.0107 18 0.0378 0.0334 0.0301 0.0274 0.0272 0.0242 0.0267 0.0249 0.0257 0.0272 0.0300 0.0329 0.0332 0.0352 0.0402 0.0356 0.0306 0.0389 0.0263 0.0188 0.0149 0.0158 0.0149 0.0169 0.0120 0.0125 0.0104 0.0124 0.0084 0.0103 TRACE= 0.018807 FOR SECOND MOMENT OF ABSORBANCE MATRIX (SQUARE MATRIX) OF N= 30 COLUMNS AND 18 ROWS I(RANK) EIGENVALUE SUM OF EIGENV. TRACE MINUS SUM OF E. DEGREE OF FR. RESID.STAND.DEV. 1 0.018658 0.018658 0.000148 29 0.002262 2 0.000141 0.018799 0.000008 28 0.000527 3 0.000002 0.018801 0.000006 27 0.000478 4 0.000001 0.018802 0.000005 26 0.000433 5 0.000001 0.018803 0.000004 25 0.000391 6 0.000001 0.018804 0.000003 24 0.000363 7 0.000001 0.018804 0.000003 23 0.000332 8 0.000000 0.018805 0.000002 22 0.000305 9 0.000000 0.018805 0.000002 21 0.000279 10 0.000000 0.018806 0.000001 20 0.000252 11 0.000000 0.018806 0.000001 19 0.000224 12 0.000000 0.018806 0.000001 18 0.000197 13 0.000000 0.018806 0.000000 17 0.000166 14 0.000000 0.018806 0.000000 16 0.000143 15 0.000000 0.018807 0.000000 15 0.000119 16 0.000000 0.018807 0.000000 14 0.000086 17 0.000000 0.018807 0.000000 13 0.000060 18 0.000000 0.018807 0.000000 12 0.000000 19 0.000000 0.018807 0.000000 11 0.000000 20 0.000000 0.018807 0.000000 10 0.000000 21 0.000000 0.018807 0.000000 9 0.000000 22 0.000000 0.018807 0.000000 8 0.000000 23 0.000000 0.018807 0.000000 7 0.000000 24 0.000000 0.018807 0.000000 6 0.000000 25 0.000000 0.018807 0.000000 5 0.000000 26 0.000000 0.018807 0.000000 4 0.000000 27 0.000000 0.018807 0.000000 3 0.000000 28 0.000000 0.018807 0.000000 2 0.000000 29 0.000000 0.018807 0.000000 1 0.000000 SEARCH OF FATAL ABSORBANCE VALUES AND FOLLOWING CORRECTIONS SOL. WAVELENGTH AND CORRECTION 3 28 0.002 17 23 0.002 TRACE= 0.018811 FOR SECOND MOMENT OF ABSORBANCE MATRIX (SQUARE MATRIX) OF N= 30 COLUMNS AND 18 ROWS I(RANK) EIGENVALUE SUM OF EIGENV. TRACE MINUS SUM OF E. DEGREE OF FR. RESID.STAND.DEV. 1 0.018663 0.018663 0.000148 29 0.002259 2 0.000141 0.018803 0.000007 28 0.000514 3 0.000001 0.018805 0.000006 27 0.000467 4 0.000001 0.018806 0.000005 26 0.000423 5 0.000001 0.018807 0.000004 25 0.000384 6 0.000001 0.018808 0.000003 24 0.000355 7 0.000001 0.018808 0.000002 23 0.000322 8 0.000000 0.018809 0.000002 22 0.000295 9 0.000000 0.018809 0.000002 21 0.000270 10 0.000000 0.018809 0.000001 20 0.000243 11 0.000000 0.018810 0.000001 19 0.000213 12 0.000000 0.018810 0.000001 18 0.000184 13 0.000000 0.018810 0.000000 17 0.000152 14 0.000000 0.018810 0.000000 16 0.000131 15 0.000000 0.018810 0.000000 15 0.000112 16 0.000000 0.018810 0.000000 14 0.000086 17 0.000000 0.018811 0.000000 13 0.000051 18 0.000000 0.018811 0.000000 12 0.000000 19 0.000000 0.018811 0.000000 11 0.000000 20 0.000000 0.018811 0.000000 10 0.000000 21 0.000000 0.018811 0.000000 9 0.000000 22 0.000000 0.018811 0.000000 8 0.000000 23 0.000000 0.018811 0.000000 7 0.000000 24 0.000000 0.018811 0.000000 6 0.000000 25 0.000000 0.018811 0.000000 5 0.000000 26 0.000000 0.018811 0.000000 4 0.000000 27 0.000000 0.018811 0.000000 3 0.000000 28 0.000000 0.018811 0.000000 2 0.000000 29 0.000000 0.018811 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 4.3000D-05 0.0000D-01 6.309 1.000 0.00 0.00 0.00 0.00 0.01********** 2 0.0000D-01 0.0000D-01 4.3000D-05 0.0000D-01 6.463 1.000 0.00 0.00 0.00 0.00 0.01********** 3 0.0000D-01 0.0000D-01 4.3000D-05 0.0000D-01 6.585 1.000 0.00 0.00 0.00 0.00 0.01********** 4 0.0000D-01 0.0000D-01 4.3000D-05 0.0000D-01 6.727 1.000 0.00 0.00 0.00 0.00 0.00********** 5 0.0000D-01 0.0000D-01 4.3000D-05 0.0000D-01 6.822 1.000 0.00 0.00 0.00 0.00 0.00********** 6 0.0000D-01 0.0000D-01 4.3000D-05 0.0000D-01 6.904 1.000 0.00 0.00 0.00 0.00 0.00********** 7 0.0000D-01 0.0000D-01 4.3000D-05 0.0000D-01 6.968 1.000 0.00 0.00 0.00 0.00 0.00********** 8 0.0000D-01 0.0000D-01 4.3000D-05 0.0000D-01 7.103 1.000 0.00 0.00 0.00 0.00 0.00********** 9 0.0000D-01 0.0000D-01 4.3000D-05 0.0000D-01 7.205 1.000 0.00 0.00 0.00 0.00 0.00********** 10 0.0000D-01 0.0000D-01 4.3000D-05 0.0000D-01 7.281 1.000 0.00 0.00 0.00 0.00 0.00********** 11 0.0000D-01 0.0000D-01 4.3000D-05 0.0000D-01 7.369 1.000 0.00 0.00 0.00 0.00 0.00********** 12 0.0000D-01 0.0000D-01 4.3000D-05 0.0000D-01 7.441 1.000 0.00 0.00 0.00 0.00 0.00********** 13 0.0000D-01 0.0000D-01 4.3000D-05 0.0000D-01 7.536 1.000 0.00 0.00 0.00 0.00 0.00********** 14 0.0000D-01 0.0000D-01 4.3000D-05 0.0000D-01 7.636 1.000 0.00 0.00 0.00 0.00 0.00********** 15 0.0000D-01 0.0000D-01 4.3000D-05 0.0000D-01 7.723 1.000 0.00 0.00 0.00 0.00 0.00********** 16 0.0000D-01 0.0000D-01 4.3000D-05 0.0000D-01 7.876 1.000 0.00 0.00 0.00 0.00 0.00********** 17 0.0000D-01 0.0000D-01 4.3000D-05 0.0000D-01 7.935 1.000 0.00 0.00 0.00 0.00 0.00********** 18 0.0000D-01 0.0000D-01 4.3000D-05 0.0000D-01 8.194 1.000 0.00 0.00 0.00 0.00 0.00********** INTERMEDIATE CALCULATIONS COEFFICIENT MATRIX CC = 0.685339D-03 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.169915D-04 DE = 0.962609D-03 BC(INVERT) = 0.145913D+04 CORRELATION MATRIX 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA WITH THE INPUT#CONSTANTS IS 6.4781D-04 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 6.4710D-04 1 7.0248 0.0247 SHIFT= 0.0248 1 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.692332D-03 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.756128D-06 DE = 0.964571D-03 BC(INVERT) = 0.144439D+04 CORRELATION MATRIX 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 6.4710D-04 1 7.0259 0.0246 SHIFT= 0.0011 2 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.692626D-03 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.360350D-07 DE = 0.964636D-03 BC(INVERT) = 0.144378D+04 CORRELATION MATRIX 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 6.4710D-04 1 7.0259 0.0246 SHIFT= 0.0001 3 CYCLE(S) CALCULATED *** CONVERGENCE ACHIEVED IN 3 CYCLES *** ***************************************************************************************************************************** ABSORBANCE MATRIX FOR 18 SOLUTIONS AND 30 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 1 0.0175 0.0171 0.0153 0.0145 0.0164 0.0160 0.0178 0.0185 0.0214 0.0247 0.0277 0.0323 0.0348 0.0372 0.0446 0.0404 0.0309 0.0446 0.0271 0.0132 0.0095 0.0085 0.0064 0.0090 0.0078 0.0084 0.0054 0.0066 0.0044 0.0062 2 0.0193 0.0174 0.0168 0.0162 0.0164 0.0166 0.0185 0.0184 0.0208 0.0246 0.0278 0.0330 0.0352 0.0372 0.0450 0.0406 0.0312 0.0450 0.0261 0.0139 0.0092 0.0103 0.0084 0.0100 0.0077 0.0073 0.0049 0.0070 0.0054 0.0078 3 0.0201 0.0184 0.0172 0.0164 0.0175 0.0173 0.0195 0.0193 0.0211 0.0247 0.0278 0.0336 0.0352 0.0378 0.0456 0.0412 0.0317 0.0459 0.0267 0.0131 0.0105 0.0109 0.0079 0.0107 0.0082 0.0073 0.0059 0.0076 0.0052 0.0065 4 0.0208 0.0201 0.0176 0.0176 0.0186 0.0178 0.0195 0.0198 0.0223 0.0254 0.0278 0.0332 0.0349 0.0380 0.0454 0.0405 0.0318 0.0463 0.0278 0.0146 0.0104 0.0117 0.0093 0.0122 0.0093 0.0085 0.0062 0.0086 0.0053 0.0079 5 0.0238 0.0207 0.0200 0.0183 0.0205 0.0183 0.0207 0.0209 0.0231 0.0255 0.0289 0.0337 0.0356 0.0383 0.0452 0.0401 0.0318 0.0456 0.0273 0.0153 0.0127 0.0122 0.0111 0.0104 0.0095 0.0090 0.0064 0.0094 0.0054 0.0082 6 0.0240 0.0212 0.0202 0.0195 0.0207 0.0187 0.0212 0.0208 0.0232 0.0249 0.0293 0.0326 0.0369 0.0374 0.0462 0.0402 0.0330 0.0449 0.0285 0.0145 0.0121 0.0119 0.0117 0.0127 0.0104 0.0097 0.0080 0.0103 0.0072 0.0079 7 0.0247 0.0224 0.0207 0.0192 0.0204 0.0190 0.0216 0.0214 0.0237 0.0262 0.0287 0.0341 0.0349 0.0380 0.0450 0.0409 0.0316 0.0444 0.0274 0.0156 0.0117 0.0123 0.0107 0.0112 0.0106 0.0102 0.0078 0.0096 0.0076 0.0089 8 0.0258 0.0237 0.0215 0.0212 0.0214 0.0207 0.0221 0.0221 0.0228 0.0268 0.0295 0.0343 0.0354 0.0377 0.0445 0.0398 0.0317 0.0445 0.0275 0.0171 0.0129 0.0117 0.0108 0.0131 0.0119 0.0113 0.0079 0.0096 0.0082 0.0098 9 0.0289 0.0253 0.0244 0.0216 0.0232 0.0201 0.0235 0.0218 0.0247 0.0264 0.0296 0.0329 0.0356 0.0374 0.0452 0.0390 0.0319 0.0430 0.0275 0.0176 0.0126 0.0135 0.0116 0.0151 0.0116 0.0117 0.0083 0.0108 0.0078 0.0102 10 0.0303 0.0275 0.0244 0.0244 0.0242 0.0224 0.0239 0.0231 0.0247 0.0273 0.0299 0.0350 0.0360 0.0382 0.0447 0.0387 0.0327 0.0437 0.0279 0.0160 0.0136 0.0129 0.0121 0.0136 0.0119 0.0109 0.0088 0.0102 0.0084 0.0101 11 0.0310 0.0274 0.0250 0.0227 0.0237 0.0223 0.0244 0.0223 0.0243 0.0262 0.0300 0.0329 0.0352 0.0367 0.0439 0.0383 0.0320 0.0422 0.0272 0.0164 0.0130 0.0134 0.0122 0.0144 0.0118 0.0129 0.0088 0.0118 0.0080 0.0095 12 0.0310 0.0280 0.0253 0.0236 0.0246 0.0215 0.0243 0.0228 0.0252 0.0272 0.0297 0.0329 0.0355 0.0368 0.0429 0.0379 0.0325 0.0415 0.0274 0.0177 0.0137 0.0144 0.0126 0.0138 0.0111 0.0129 0.0083 0.0113 0.0087 0.0110 13 0.0321 0.0291 0.0262 0.0237 0.0252 0.0227 0.0246 0.0231 0.0252 0.0265 0.0297 0.0322 0.0349 0.0358 0.0434 0.0378 0.0317 0.0418 0.0267 0.0162 0.0146 0.0142 0.0127 0.0142 0.0115 0.0113 0.0098 0.0109 0.0089 0.0114 14 0.0332 0.0296 0.0267 0.0247 0.0246 0.0233 0.0239 0.0239 0.0247 0.0275 0.0291 0.0335 0.0345 0.0370 0.0420 0.0377 0.0311 0.0422 0.0269 0.0167 0.0155 0.0137 0.0128 0.0137 0.0127 0.0127 0.0102 0.0107 0.0097 0.0106 15 0.0346 0.0299 0.0273 0.0259 0.0255 0.0227 0.0245 0.0245 0.0256 0.0272 0.0302 0.0330 0.0342 0.0365 0.0419 0.0371 0.0309 0.0415 0.0270 0.0179 0.0144 0.0143 0.0128 0.0156 0.0119 0.0125 0.0101 0.0111 0.0093 0.0110 16 0.0349 0.0316 0.0282 0.0260 0.0262 0.0239 0.0258 0.0243 0.0251 0.0272 0.0300 0.0329 0.0342 0.0360 0.0421 0.0363 0.0305 0.0407 0.0264 0.0179 0.0149 0.0150 0.0137 0.0153 0.0133 0.0127 0.0091 0.0114 0.0081 0.0109 17 0.0359 0.0317 0.0288 0.0264 0.0267 0.0245 0.0251 0.0249 0.0251 0.0270 0.0297 0.0324 0.0337 0.0355 0.0412 0.0367 0.0304 0.0401 0.0266 0.0194 0.0151 0.0158 0.0137 0.0157 0.0126 0.0137 0.0096 0.0120 0.0096 0.0107 18 0.0378 0.0334 0.0301 0.0274 0.0272 0.0242 0.0267 0.0249 0.0257 0.0272 0.0300 0.0329 0.0332 0.0352 0.0402 0.0356 0.0306 0.0389 0.0263 0.0188 0.0149 0.0158 0.0149 0.0169 0.0120 0.0125 0.0104 0.0124 0.0084 0.0103 ***************************************************************************************************************************** RESIDUAL MATRIX FOR 18 SOLUTIONS AND 30 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 1 -0.0002 -0.0008 0.0000 0.0004 0.0000 0.0000 0.0004 0.0000 -0.0002 -0.0001 0.0001 0.0011 0.0010 0.0010 0.0017 0.0012 0.0010 0.0019 0.0003 0.0001 0.0002 0.0012 0.0014 0.0006 0.0004 -0.0009 -0.0001 0.0008 0.0005 0.0006 2 -0.0006 -0.0001 -0.0005 -0.0005 0.0007 0.0000 0.0003 0.0005 0.0007 0.0003 0.0002 0.0003 0.0004 0.0008 0.0011 0.0006 0.0007 0.0011 0.0012 -0.0002 0.0008 -0.0001 -0.0001 0.0001 0.0008 0.0007 0.0007 0.0007 -0.0002 -0.0006 3 -0.0001 0.0001 0.0000 0.0002 0.0004 -0.0002 -0.0002 0.0000 0.0008 0.0003 0.0004 -0.0003 0.0004 0.0001 0.0001 -0.0003 0.0002 -0.0002 0.0006 0.0009 -0.0001 -0.0004 0.0007 -0.0002 0.0006 0.0011 0.0001 0.0004 0.0004 0.0009 4 0.0009 -0.0002 0.0009 0.0000 0.0002 0.0001 0.0005 0.0001 0.0000 -0.0001 0.0006 0.0001 0.0005 -0.0003 -0.0001 0.0000 0.0000 -0.0012 -0.0005 -0.0001 0.0006 -0.0007 0.0000 -0.0011 0.0000 0.0004 0.0003 -0.0002 0.0007 0.0000 5 -0.0008 0.0003 -0.0006 0.0001 -0.0009 0.0002 -0.0001 -0.0006 -0.0005 0.0000 -0.0004 -0.0004 -0.0002 -0.0007 -0.0002 0.0001 0.0000 -0.0008 0.0000 -0.0005 -0.0014 -0.0008 -0.0014 0.0011 0.0001 0.0003 0.0003 -0.0006 0.0009 0.0000 6 0.0002 0.0007 0.0000 -0.0003 -0.0005 0.0002 -0.0002 0.0000 -0.0003 0.0008 -0.0006 0.0007 -0.0016 0.0001 -0.0014 -0.0003 -0.0013 -0.0005 -0.0013 0.0006 -0.0005 -0.0002 -0.0016 -0.0008 -0.0006 -0.0001 -0.0010 -0.0013 -0.0006 0.0006 7 0.0004 0.0003 0.0001 0.0005 0.0003 0.0003 -0.0002 -0.0004 -0.0006 -0.0004 0.0001 -0.0008 0.0003 -0.0007 -0.0004 -0.0013 0.0000 -0.0003 -0.0002 -0.0002 0.0002 -0.0003 -0.0003 0.0009 -0.0005 -0.0003 -0.0005 -0.0002 -0.0009 -0.0002 8 0.0012 0.0007 0.0008 -0.0002 0.0004 -0.0005 0.0001 -0.0004 0.0007 -0.0007 -0.0004 -0.0011 -0.0003 -0.0006 -0.0004 -0.0007 -0.0002 -0.0010 -0.0003 -0.0012 -0.0003 0.0009 0.0003 -0.0003 -0.0013 -0.0008 -0.0001 0.0002 -0.0010 -0.0007 9 -0.0004 0.0003 -0.0011 0.0003 -0.0006 0.0007 -0.0007 0.0004 -0.0008 -0.0001 -0.0003 0.0002 -0.0007 -0.0004 -0.0014 -0.0003 -0.0003 0.0000 -0.0004 -0.0013 0.0004 -0.0005 -0.0001 -0.0018 -0.0006 -0.0007 -0.0001 -0.0006 -0.0002 -0.0007 10 -0.0008 -0.0010 -0.0002 -0.0019 -0.0011 -0.0011 -0.0006 -0.0006 -0.0006 -0.0008 -0.0006 -0.0018 -0.0011 -0.0013 -0.0012 -0.0002 -0.0012 -0.0010 -0.0008 0.0006 -0.0003 0.0004 -0.0002 0.0001 -0.0007 0.0004 -0.0003 0.0002 -0.0005 -0.0004 11 -0.0004 0.0000 -0.0001 0.0005 0.0001 -0.0006 -0.0008 0.0006 0.0001 0.0004 -0.0005 0.0002 -0.0004 0.0000 -0.0007 -0.0001 -0.0006 0.0002 -0.0001 0.0006 0.0006 0.0003 0.0000 -0.0003 -0.0003 -0.0012 0.0000 -0.0011 0.0002 0.0005 12 0.0005 0.0001 0.0003 0.0002 -0.0003 0.0007 -0.0002 0.0004 -0.0006 -0.0004 -0.0001 0.0002 -0.0008 -0.0001 0.0001 0.0000 -0.0010 0.0006 -0.0003 -0.0005 0.0002 -0.0005 -0.0001 0.0006 0.0007 -0.0010 0.0007 -0.0003 -0.0003 -0.0008 13 0.0004 -0.0001 0.0001 0.0008 -0.0003 -0.0001 -0.0001 0.0004 -0.0003 0.0004 0.0000 0.0010 -0.0003 0.0007 -0.0006 -0.0002 -0.0003 0.0000 0.0003 0.0012 -0.0004 0.0001 0.0002 0.0005 0.0005 0.0009 -0.0005 0.0003 -0.0003 -0.0010 14 0.0003 0.0003 0.0004 0.0003 0.0008 -0.0003 0.0010 0.0000 0.0005 -0.0004 0.0008 -0.0004 0.0001 -0.0005 0.0005 -0.0003 0.0003 -0.0007 0.0000 0.0010 -0.0010 0.0009 0.0004 0.0013 -0.0005 -0.0001 -0.0007 0.0008 -0.0008 0.0001 15 -0.0002 0.0006 0.0003 -0.0004 0.0004 0.0007 0.0007 -0.0003 -0.0003 0.0000 -0.0003 0.0001 0.0003 -0.0002 0.0005 0.0001 0.0004 -0.0003 -0.0001 0.0000 0.0003 0.0005 0.0007 -0.0003 0.0006 0.0003 -0.0003 0.0006 -0.0002 -0.0002 16 0.0005 -0.0002 0.0002 0.0002 0.0003 0.0000 -0.0001 0.0002 0.0005 0.0002 0.0001 0.0002 0.0002 0.0003 0.0000 0.0007 0.0008 0.0001 0.0006 0.0003 0.0001 0.0000 0.0002 0.0003 -0.0005 0.0004 0.0009 0.0005 0.0012 0.0002 17 -0.0001 0.0000 -0.0001 0.0000 0.0000 -0.0005 0.0007 -0.0004 0.0005 0.0004 0.0004 0.0006 0.0008 0.0007 0.0009 0.0001 0.0009 0.0006 0.0003 -0.0011 0.0001 -0.0006 0.0003 0.0000 0.0002 -0.0004 0.0005 0.0000 -0.0002 0.0005 18 -0.0009 -0.0008 -0.0006 -0.0003 0.0001 0.0003 -0.0004 0.0001 0.0003 0.0003 0.0003 0.0002 0.0012 0.0009 0.0016 0.0009 0.0006 0.0015 0.0006 -0.0002 0.0006 -0.0003 -0.0006 -0.0008 0.0011 0.0011 0.0000 -0.0001 0.0013 0.0012 ***************************************************************************************************************************** STATISTICAL ANALYSIS OF RESIDUALS - - - EACH SPECTRUM HAS 29 DEGREES OF FREEDOM SOLN. ARITH. MEAN MEAN DEVIAT. STAND. DEV. VARIANCE SKEWNESS CURTOSIS ERROR SQ.SUM RFACTOR 1 4.56221D-04 6.04728D-04 8.22175D-04 6.75972D-07 1.44793D+00 2.86311D+00 1.96032D-05 3.53119D-02 2 3.27773D-04 5.25310D-04 6.26110D-04 3.92014D-07 1.11313D+00 1.91489D+00 1.13684D-05 2.65235D-02 3 2.27404D-04 3.54402D-04 4.61358D-04 2.12852D-07 1.54411D+00 3.00276D+00 6.17270D-06 1.91973D-02 4 4.99952D-05 3.51889D-04 4.98386D-04 2.48388D-07 -1.57457D-01 3.14060D+00 7.20326D-06 2.04311D-02 5 -2.52022D-04 4.76385D-04 6.28772D-04 3.95354D-07 -9.42148D-01 2.74501D+00 1.14653D-05 2.53173D-02 6 -3.70238D-04 6.24338D-04 7.88512D-04 6.21752D-07 -1.27659D+00 2.47754D+00 1.80308D-05 3.14286D-02 7 -1.66046D-04 4.04025D-04 4.95774D-04 2.45792D-07 -9.48736D-01 3.12056D+00 7.12796D-06 1.97850D-02 8 -2.33564D-04 5.91569D-04 6.99410D-04 4.89174D-07 -5.45732D-01 1.97821D+00 1.41861D-05 2.75189D-02 9 -3.90724D-04 5.42505D-04 6.86404D-04 4.71151D-07 -1.51165D+00 3.14777D+00 1.36634D-05 2.66360D-02 10 -6.25687D-04 7.36647D-04 8.80215D-04 7.74779D-07 -1.36999D+00 2.24179D+00 2.24686D-05 3.34385D-02 11 -8.96517D-05 3.80653D-04 4.90909D-04 2.40991D-07 -9.99902D-01 2.84925D+00 6.98875D-06 1.89578D-02 12 -6.92824D-05 4.18691D-04 5.06483D-04 2.56525D-07 -5.79198D-01 2.17976D+00 7.43923D-06 1.94770D-02 13 1.08180D-04 4.05244D-04 5.15942D-04 2.66196D-07 7.85037D-01 2.71869D+00 7.71969D-06 1.98035D-02 14 1.37528D-04 5.26864D-04 6.30807D-04 3.97918D-07 5.94387D-01 2.12201D+00 1.15396D-05 2.40589D-02 15 1.27484D-04 3.33342D-04 3.93450D-04 1.54803D-07 1.01860D+00 1.94580D+00 4.48928D-06 1.49168D-02 16 2.72953D-04 3.33730D-04 4.35633D-04 1.89776D-07 1.57114D+00 3.47999D+00 5.50350D-06 1.64584D-02 17 1.77385D-04 4.06019D-04 5.10698D-04 2.60812D-07 5.02988D-01 2.19178D+00 7.56356D-06 1.92453D-02 18 3.12292D-04 6.38815D-04 7.88785D-04 6.22182D-07 1.10720D+00 2.19116D+00 1.80433D-05 2.95404D-02 ***************************************************************************************************************************** 540 2.07524D-18 4.80842D-04 6.47101D-04 4.18740D-07 -1.13887D-01 2.77342D+00 2.00576D-04 2.36282D-02 ***************************************************************************************************************************** 1 CONCENTRATION MATRIX Q(NUMPH,NSPECIES) FREE M1 FREE M2 FREE L1 FREE L2 SOLN. 1 0.0000E-01 0.0000E-01 6.9230E-06 0.0000E-01 SOLN. 2 0.0000E-01 0.0000E-01 9.2365E-06 0.0000E-01 SOLN. 3 0.0000E-01 0.0000E-01 1.1436E-05 0.0000E-01 SOLN. 4 0.0000E-01 0.0000E-01 1.4379E-05 0.0000E-01 SOLN. 5 0.0000E-01 0.0000E-01 1.6543E-05 0.0000E-01 SOLN. 6 0.0000E-01 0.0000E-01 1.8501E-05 0.0000E-01 SOLN. 7 0.0000E-01 0.0000E-01 2.0068E-05 0.0000E-01 SOLN. 8 0.0000E-01 0.0000E-01 2.3403E-05 0.0000E-01 SOLN. 9 0.0000E-01 0.0000E-01 2.5871E-05 0.0000E-01 SOLN. 10 0.0000E-01 0.0000E-01 2.7638E-05 0.0000E-01 SOLN. 11 0.0000E-01 0.0000E-01 2.9576E-05 0.0000E-01 SOLN. 12 0.0000E-01 0.0000E-01 3.1057E-05 0.0000E-01 SOLN. 13 0.0000E-01 0.0000E-01 3.2850E-05 0.0000E-01 SOLN. 14 0.0000E-01 0.0000E-01 3.4526E-05 0.0000E-01 SOLN. 15 0.0000E-01 0.0000E-01 3.5807E-05 0.0000E-01 SOLN. 16 0.0000E-01 0.0000E-01 3.7679E-05 0.0000E-01 SOLN. 17 0.0000E-01 0.0000E-01 3.8280E-05 0.0000E-01 SOLN. 18 0.0000E-01 0.0000E-01 4.0266E-05 0.0000E-01 NSPECIES 1 SOLN. 1 3.6077E-05 SOLN. 2 3.3763E-05 SOLN. 3 3.1564E-05 SOLN. 4 2.8621E-05 SOLN. 5 2.6457E-05 SOLN. 6 2.4499E-05 SOLN. 7 2.2932E-05 SOLN. 8 1.9597E-05 SOLN. 9 1.7129E-05 SOLN. 10 1.5362E-05 SOLN. 11 1.3424E-05 SOLN. 12 1.1943E-05 SOLN. 13 1.0150E-05 SOLN. 14 8.4739E-06 SOLN. 15 7.1929E-06 SOLN. 16 5.3215E-06 SOLN. 17 4.7197E-06 SOLN. 18 2.7345E-06 MOLAR ABSORPTIVITIES OF INDIVIDUAL SPECIES CALCULATED BY PROGRAM USING MULTIPLE REGRESSION ALGORITHM. HEADING 1#REFERS TO THE SPECIES rasa(1)H(1) HEADING 2#REFERS TO THE SPECIES rasa WAVELENGTH 1 2 230.40 3.0873D+02 8.9610D+02 232.80 2.9798D+02 7.9113D+02 235.20 2.8687D+02 7.1288D+02 237.60 2.8713D+02 6.5480D+02 240.00 3.2894D+02 6.5585D+02 242.40 3.3114D+02 5.8619D+02 244.80 3.8379D+02 6.2699D+02 247.20 3.9843D+02 5.9334D+02 249.60 4.7115D+02 6.1228D+02 252.00 5.5918D+02 6.4691D+02 254.40 6.3557D+02 7.0906D+02 256.80 7.7654D+02 7.6820D+02 259.20 8.3822D+02 7.9677D+02 261.60 8.9800D+02 8.3521D+02 264.00 1.1000D+03 9.6230D+02 266.40 9.9328D+02 8.3929D+02 268.80 7.4683D+02 7.2468D+02 271.20 1.1122D+03 9.2666D+02 273.60 6.3995D+02 6.2461D+02 276.00 2.8356D+02 4.4313D+02 278.40 1.9582D+02 3.7192D+02 280.80 1.9820D+02 3.7219D+02 283.20 1.4903D+02 3.4746D+02 285.60 1.9306D+02 3.8727D+02 288.00 1.6497D+02 3.1471D+02 290.40 1.4740D+02 3.2707D+02 292.80 9.8908D+01 2.5154D+02 295.20 1.4659D+02 2.9599D+02 297.60 9.0838D+01 2.3488D+02 300.00 1.3622D+02 2.7612D+02 1Titrace Zuzka Rasagilin mesylát (25) STANDARD DEVN. OF CALCULATED MOLAR ABSORPTIVITIES WAVELENGTH 1 2 230.40 8.8924D+00 6.7064D+00 232.80 7.3182D+00 5.5191D+00 235.20 7.3116D+00 5.5141D+00 237.60 8.5934D+00 6.4808D+00 240.00 7.6983D+00 5.8058D+00 242.40 7.1164D+00 5.3670D+00 244.80 7.6466D+00 5.7668D+00 247.20 5.5371D+00 4.1759D+00 249.60 7.7945D+00 5.8783D+00 252.00 6.3494D+00 4.7885D+00 254.40 6.2530D+00 4.7158D+00 256.80 1.0751D+01 8.1083D+00 259.20 1.0860D+01 8.1899D+00 261.60 9.6735D+00 7.2954D+00 264.00 1.3892D+01 1.0477D+01 266.40 8.8093D+00 6.6436D+00 268.80 1.0540D+01 7.9489D+00 271.20 1.3092D+01 9.8734D+00 273.60 8.8600D+00 6.6819D+00 276.00 1.0989D+01 8.2874D+00 278.40 8.7197D+00 6.5761D+00 280.80 8.8136D+00 6.6469D+00 283.20 1.0461D+01 7.8892D+00 285.60 1.1931D+01 8.9977D+00 288.00 9.7349D+00 7.3417D+00 290.40 1.0849D+01 8.1822D+00 292.80 7.5952D+00 5.7280D+00 295.20 8.9856D+00 6.7766D+00 297.60 1.0286D+01 7.7576D+00 300.00 9.3193D+00 7.0283D+00 1Titrace Zuzka Rasagilin mesylát (25) 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 rasa CHARACTER 1 IS USED TO REPRESENT THE SPECIES rasa(1)H(1) 1 COMPARISON SPECTRA NUMBER 1 RESIDUAL 230.40 *S *-1.7035D-04 232.80 *S *-8.2595D-04 235.20 *S * 2.6515D-05 237.60 *S * 3.7595D-04 240.00 *S *-1.0403D-05 242.40 *S + + + + + + + + + *-3.0071D-05 244.80 *S * 3.8364D-04 247.20 *S *-3.2298D-06 249.60 *S *-1.6337D-04 252.00 *S *-5.5965D-05 254.40 *1S * 1.4244D-04 256.80 * S * 1.0544D-03 259.20 * S * 9.6147D-04 261.60 * S * 1.0222D-03 264.00 * 1S * 1.7114D-03 266.40 * *T + + + + + + + + + * 1.2361D-03 268.80 *1S * 1.0444D-03 271.20 * 1S * 1.9497D-03 273.60 **T * 3.0568D-04 276.00 * * 5.1772D-05 278.40 * * 1.6339D-04 280.80 * * 1.2290D-03 283.20 * * 1.4271D-03 285.60 * * 6.1908D-04 288.00 * * 3.6942D-04 290.40 * + + + + + + + + + *-8.6396D-04 292.80 * *-1.0431D-04 295.20 * * 7.7862D-04 297.60 * * 4.8227D-04 300.00 * * 5.7986D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 1 = 8.2218D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 230.400 0.000 0.000 35.773 0.000 64.227 232.800 0.000 0.000 33.752 0.000 66.248 235.200 0.000 0.000 32.289 0.000 67.711 237.600 0.000 0.000 30.440 0.000 69.560 240.000 0.000 0.000 27.673 0.000 72.327 242.400 0.000 0.000 25.356 0.000 74.644 244.800 0.000 0.000 23.867 0.000 76.133 247.200 0.000 0.000 22.226 0.000 77.774 249.600 0.000 0.000 19.960 0.000 80.040 252.000 0.000 0.000 18.167 0.000 81.833 254.400 0.000 0.000 17.633 0.000 82.367 256.800 0.000 0.000 15.955 0.000 84.045 259.200 0.000 0.000 15.427 0.000 84.573 261.600 0.000 0.000 15.145 0.000 84.855 264.000 0.000 0.000 14.374 0.000 85.626 266.400 0.000 0.000 13.952 0.000 86.048 268.800 0.000 0.000 15.697 0.000 84.303 271.200 0.000 0.000 13.784 0.000 86.216 273.600 0.000 0.000 15.775 0.000 84.225 276.000 0.000 0.000 23.070 0.000 76.930 278.400 0.000 0.000 26.711 0.000 73.289 280.800 0.000 0.000 26.490 0.000 73.510 283.200 0.000 0.000 30.910 0.000 69.090 285.600 0.000 0.000 27.794 0.000 72.206 288.000 0.000 0.000 26.797 0.000 73.203 290.400 0.000 0.000 29.864 0.000 70.136 292.800 0.000 0.000 32.796 0.000 67.204 295.200 0.000 0.000 27.927 0.000 72.073 297.600 0.000 0.000 33.164 0.000 66.836 300.000 0.000 0.000 28.005 0.000 71.995 1 COMPARISON SPECTRA NUMBER 2 RESIDUAL 230.40 *S *-6.0242D-04 232.80 *S *-5.9007D-05 235.20 *S *-5.3387D-04 237.60 *S *-4.9642D-04 240.00 *S * 7.3092D-04 242.40 *S + + + + + + + + + * 1.9988D-06 244.80 *S * 2.6729D-04 247.20 *S * 4.9872D-04 249.60 *S * 7.2914D-04 252.00 *S * 2.9000D-04 254.40 *1S * 2.0746D-04 256.80 *1S * 3.1607D-04 259.20 * S * 4.4159D-04 261.60 * S * 8.3992D-04 264.00 * 1S * 1.0528D-03 266.40 * *T + + + + + + + + + * 6.4679D-04 268.80 *1S * 7.2413D-04 271.20 * 1S * 1.0873D-03 273.60 **T * 1.2372D-03 276.00 *S *-1.9405D-04 278.40 * * 8.0481D-04 280.80 * *-1.4648D-04 283.20 * *-1.4687D-04 285.60 * * 6.5400D-05 288.00 * * 8.0085D-04 290.40 * + + + + + + + + + * 6.5373D-04 292.80 * * 7.4080D-04 295.20 * * 6.5928D-04 297.60 * *-1.6747D-04 300.00 * *-6.1645D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 2 = 6.2611D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 230.400 0.000 0.000 44.260 0.000 55.740 232.800 0.000 0.000 42.073 0.000 57.927 235.200 0.000 0.000 40.470 0.000 59.530 237.600 0.000 0.000 38.419 0.000 61.581 240.000 0.000 0.000 35.294 0.000 64.706 242.400 0.000 0.000 32.627 0.000 67.373 244.800 0.000 0.000 30.888 0.000 69.112 247.200 0.000 0.000 28.947 0.000 71.053 249.600 0.000 0.000 26.227 0.000 73.773 252.000 0.000 0.000 24.040 0.000 75.960 254.400 0.000 0.000 23.383 0.000 76.617 256.800 0.000 0.000 21.299 0.000 78.701 259.200 0.000 0.000 20.637 0.000 79.363 261.600 0.000 0.000 20.283 0.000 79.717 264.000 0.000 0.000 19.310 0.000 80.690 266.400 0.000 0.000 18.775 0.000 81.225 268.800 0.000 0.000 20.977 0.000 79.023 271.200 0.000 0.000 18.561 0.000 81.439 273.600 0.000 0.000 21.074 0.000 78.926 276.000 0.000 0.000 29.948 0.000 70.052 278.400 0.000 0.000 34.193 0.000 65.807 280.800 0.000 0.000 33.938 0.000 66.062 283.200 0.000 0.000 38.942 0.000 61.058 285.600 0.000 0.000 35.432 0.000 64.568 288.000 0.000 0.000 34.291 0.000 65.709 290.400 0.000 0.000 37.774 0.000 62.226 292.800 0.000 0.000 41.028 0.000 58.972 295.200 0.000 0.000 35.583 0.000 64.417 297.600 0.000 0.000 41.430 0.000 58.570 300.000 0.000 0.000 35.672 0.000 64.328 1 COMPARISON SPECTRA NUMBER 3 RESIDUAL 230.40 *S *-1.4374D-04 232.80 *S * 6.0476D-05 235.20 *S * 4.1964D-05 237.60 *S * 1.7212D-04 240.00 *S * 3.6681D-04 242.40 *S + + + + + + + + + *-1.8713D-04 244.80 *S *-1.9389D-04 247.20 *S * 3.5355D-05 249.60 *S * 7.7049D-04 252.00 *S * 3.1591D-04 254.40 *1S * 4.1207D-04 256.80 *1S *-2.7826D-04 259.20 *1S * 4.1045D-04 261.60 * S * 1.4386D-04 264.00 * 1S * 9.5958D-05 266.40 * 1S + + + + + + + + + *-2.5786D-04 268.80 *1S * 1.6143D-04 271.20 * 1S *-1.7377D-04 273.60 **T * 6.3347D-04 276.00 *T * 8.7586D-04 278.40 * *-1.1293D-04 280.80 * *-3.5085D-04 283.20 * * 7.3948D-04 285.60 * *-2.0652D-04 288.00 * * 5.9314D-04 290.40 * + + + + + + + + + * 1.1128D-03 292.80 * * 8.0443D-05 295.20 * * 4.0845D-04 297.60 * * 3.7529D-04 300.00 * * 9.2121D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 3 = 4.6136D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 230.400 0.000 0.000 51.257 0.000 48.743 232.800 0.000 0.000 49.029 0.000 50.971 235.200 0.000 0.000 47.377 0.000 52.623 237.600 0.000 0.000 45.242 0.000 54.758 240.000 0.000 0.000 41.940 0.000 58.060 242.400 0.000 0.000 39.074 0.000 60.926 244.800 0.000 0.000 37.181 0.000 62.819 247.200 0.000 0.000 35.045 0.000 64.955 249.600 0.000 0.000 32.010 0.000 67.990 252.000 0.000 0.000 29.534 0.000 70.466 254.400 0.000 0.000 28.784 0.000 71.216 256.800 0.000 0.000 26.384 0.000 73.616 259.200 0.000 0.000 25.616 0.000 74.384 261.600 0.000 0.000 25.204 0.000 74.796 264.000 0.000 0.000 24.066 0.000 75.934 266.400 0.000 0.000 23.438 0.000 76.562 268.800 0.000 0.000 26.011 0.000 73.989 271.200 0.000 0.000 23.186 0.000 76.814 273.600 0.000 0.000 26.124 0.000 73.876 276.000 0.000 0.000 36.150 0.000 63.850 278.400 0.000 0.000 40.762 0.000 59.238 280.800 0.000 0.000 40.489 0.000 59.511 283.200 0.000 0.000 45.790 0.000 54.210 285.600 0.000 0.000 42.088 0.000 57.912 288.000 0.000 0.000 40.868 0.000 59.132 290.400 0.000 0.000 44.565 0.000 55.435 292.800 0.000 0.000 47.954 0.000 52.046 295.200 0.000 0.000 42.248 0.000 57.752 297.600 0.000 0.000 48.368 0.000 51.632 300.000 0.000 0.000 42.343 0.000 57.657 1 COMPARISON SPECTRA NUMBER 4 RESIDUAL 230.40 *S * 9.3836D-04 232.80 *S *-2.3478D-04 235.20 *S * 9.0406D-04 237.60 *S * 4.8463D-05 240.00 *S * 1.9815D-04 242.40 *S + + + + + + + + + * 8.4679D-05 244.80 *S * 5.0303D-04 247.20 *S * 1.2515D-04 249.60 *S *-8.0668D-06 252.00 *S *-1.3284D-04 254.40 *1S * 6.2640D-04 256.80 *1S * 7.5195D-05 259.20 *1S * 5.3745D-04 261.60 *1S *-2.8096D-04 264.00 *L1S *-5.2443D-05 266.40 * S + + + + + + + + + *-2.8197D-05 268.80 *1S *-2.3767D-05 271.20 * 1S *-1.1671D-03 273.60 *1S *-4.9367D-04 276.00 *S *-9.3388D-05 278.40 * * 5.6747D-04 280.80 * *-6.6865D-04 283.20 * *-4.6400D-05 285.60 * *-1.0788D-03 288.00 * *-4.8067D-05 290.40 * + + + + + + + + + * 4.3977D-04 292.80 * * 2.7575D-04 295.20 * *-1.6634D-04 297.60 * * 7.0433D-04 300.00 * *-4.9378D-06 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 4 = 4.9839D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 230.400 0.000 0.000 59.321 0.000 40.679 232.800 0.000 0.000 57.154 0.000 42.846 235.200 0.000 0.000 55.527 0.000 44.473 237.600 0.000 0.000 53.396 0.000 46.604 240.000 0.000 0.000 50.043 0.000 49.957 242.400 0.000 0.000 47.072 0.000 52.928 244.800 0.000 0.000 45.079 0.000 54.921 247.200 0.000 0.000 42.798 0.000 57.202 249.600 0.000 0.000 39.500 0.000 60.500 252.000 0.000 0.000 36.758 0.000 63.242 254.400 0.000 0.000 35.918 0.000 64.082 256.800 0.000 0.000 33.201 0.000 66.799 259.200 0.000 0.000 32.322 0.000 67.678 261.600 0.000 0.000 31.847 0.000 68.153 264.000 0.000 0.000 30.532 0.000 69.468 266.400 0.000 0.000 29.801 0.000 70.199 268.800 0.000 0.000 32.774 0.000 67.226 271.200 0.000 0.000 29.507 0.000 70.493 273.600 0.000 0.000 32.903 0.000 67.097 276.000 0.000 0.000 43.982 0.000 56.018 278.400 0.000 0.000 48.829 0.000 51.171 280.800 0.000 0.000 48.546 0.000 51.454 283.200 0.000 0.000 53.946 0.000 46.054 285.600 0.000 0.000 50.195 0.000 49.805 288.000 0.000 0.000 48.939 0.000 51.061 290.400 0.000 0.000 52.715 0.000 47.285 292.800 0.000 0.000 56.096 0.000 43.904 295.200 0.000 0.000 50.360 0.000 49.640 297.600 0.000 0.000 56.505 0.000 43.495 300.000 0.000 0.000 50.457 0.000 49.543 1 COMPARISON SPECTRA NUMBER 5 RESIDUAL 230.40 *S *-7.6496D-04 232.80 *S * 2.6107D-04 235.20 *S *-5.8133D-04 237.60 *S * 1.1185D-04 240.00 *S *-9.2164D-04 242.40 *S + + + + + + + + + * 1.6843D-04 244.80 *S *-1.3485D-04 247.20 *S *-5.8619D-04 249.60 *S *-4.9176D-04 252.00 *S *-1.0055D-05 254.40 *1S *-3.7662D-04 256.80 *1S *-4.3684D-04 259.20 *1S *-1.9420D-04 261.60 **S *-7.0078D-04 264.00 *L1S *-1.9336D-04 266.40 **S + + + + + + + + + * 6.1659D-05 268.80 *1S *-2.4677D-05 271.20 *L1S *-8.4058D-04 273.60 *S * 4.1469D-06 276.00 *S *-4.9818D-04 278.40 * *-1.4156D-03 280.80 * *-7.6624D-04 283.20 * *-1.3631D-03 285.60 * * 1.1053D-03 288.00 * * 1.1887D-04 290.40 * + + + + + + + + + * 2.6647D-04 292.80 * * 3.3494D-04 295.20 * *-6.2512D-04 297.60 * * 9.2895D-04 300.00 * * 3.7241D-06 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 5 = 6.2877D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 230.400 0.000 0.000 64.474 0.000 35.526 232.800 0.000 0.000 62.407 0.000 37.593 235.200 0.000 0.000 60.843 0.000 39.157 237.600 0.000 0.000 58.778 0.000 41.222 240.000 0.000 0.000 55.490 0.000 44.510 242.400 0.000 0.000 52.536 0.000 47.464 244.800 0.000 0.000 50.531 0.000 49.469 247.200 0.000 0.000 48.217 0.000 51.783 249.600 0.000 0.000 44.829 0.000 55.171 252.000 0.000 0.000 41.974 0.000 58.026 254.400 0.000 0.000 41.092 0.000 58.908 256.800 0.000 0.000 38.216 0.000 61.784 259.200 0.000 0.000 37.278 0.000 62.722 261.600 0.000 0.000 36.771 0.000 63.229 264.000 0.000 0.000 35.358 0.000 64.642 266.400 0.000 0.000 34.569 0.000 65.431 268.800 0.000 0.000 37.761 0.000 62.239 271.200 0.000 0.000 34.251 0.000 65.749 273.600 0.000 0.000 37.899 0.000 62.101 276.000 0.000 0.000 49.422 0.000 50.578 278.400 0.000 0.000 54.287 0.000 45.713 280.800 0.000 0.000 54.006 0.000 45.994 283.200 0.000 0.000 59.312 0.000 40.688 285.600 0.000 0.000 55.639 0.000 44.361 288.000 0.000 0.000 54.396 0.000 45.604 290.400 0.000 0.000 58.114 0.000 41.886 292.800 0.000 0.000 61.392 0.000 38.608 295.200 0.000 0.000 55.802 0.000 44.198 297.600 0.000 0.000 61.785 0.000 38.215 300.000 0.000 0.000 55.898 0.000 44.102 1 COMPARISON SPECTRA NUMBER 6 RESIDUAL 230.40 *S * 1.7949D-04 232.80 *S * 7.2598D-04 235.20 *S * 1.0078D-05 237.60 *S *-3.0901D-04 240.00 *S *-5.1535D-04 242.40 *S + + + + + + + + + * 2.1298D-04 244.80 *S *-1.8552D-04 247.20 *S *-4.0416D-05 249.60 *S *-3.2635D-04 252.00 *S * 7.5177D-04 254.40 *1S *-5.8368D-04 256.80 **S * 6.6283D-04 259.20 **S *-1.5894D-03 261.60 **S * 8.6253D-05 264.00 ** S *-1.4081D-03 266.40 **S + + + + + + + + + *-3.4796D-04 268.80 *1S *-1.2751D-03 271.20 ** S *-4.7008D-04 273.60 **E *-1.3069D-03 276.00 *S * 6.0936D-04 278.40 * *-4.5565D-04 280.80 * *-1.9044D-04 283.20 * *-1.5995D-03 285.60 * *-8.0828D-04 288.00 * *-5.6885D-04 290.40 * + + + + + + + + + *-8.4616D-05 292.80 * *-9.5912D-04 295.20 * *-1.2515D-03 297.60 * *-6.4292D-04 300.00 * * 5.7275D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 6 = 7.8851D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 230.400 0.000 0.000 68.672 0.000 31.328 232.800 0.000 0.000 66.723 0.000 33.277 235.200 0.000 0.000 65.238 0.000 34.762 237.600 0.000 0.000 63.266 0.000 36.734 240.000 0.000 0.000 60.092 0.000 39.908 242.400 0.000 0.000 57.208 0.000 42.792 244.800 0.000 0.000 55.232 0.000 44.768 247.200 0.000 0.000 52.934 0.000 47.066 249.600 0.000 0.000 49.531 0.000 50.469 252.000 0.000 0.000 46.629 0.000 53.371 254.400 0.000 0.000 45.727 0.000 54.273 256.800 0.000 0.000 42.762 0.000 57.238 259.200 0.000 0.000 41.788 0.000 58.212 261.600 0.000 0.000 41.259 0.000 58.741 264.000 0.000 0.000 39.783 0.000 60.217 266.400 0.000 0.000 38.954 0.000 61.046 268.800 0.000 0.000 42.290 0.000 57.710 271.200 0.000 0.000 38.620 0.000 61.380 273.600 0.000 0.000 42.433 0.000 57.567 276.000 0.000 0.000 54.132 0.000 45.868 278.400 0.000 0.000 58.921 0.000 41.079 280.800 0.000 0.000 58.647 0.000 41.353 283.200 0.000 0.000 63.777 0.000 36.223 285.600 0.000 0.000 60.237 0.000 39.763 288.000 0.000 0.000 59.028 0.000 40.972 290.400 0.000 0.000 62.628 0.000 37.372 292.800 0.000 0.000 65.760 0.000 34.240 295.200 0.000 0.000 60.395 0.000 39.605 297.600 0.000 0.000 66.133 0.000 33.867 300.000 0.000 0.000 60.488 0.000 39.512 1 COMPARISON SPECTRA NUMBER 7 RESIDUAL 230.40 *S * 3.6768D-04 232.80 *S * 2.8657D-04 235.20 *S * 1.3848D-04 237.60 *S * 4.9999D-04 240.00 *S * 2.9780D-04 242.40 *S + + + + + + + + + * 3.3655D-04 244.80 *S *-2.0752D-04 247.20 *S *-3.6906D-04 249.60 *S *-5.6025D-04 252.00 *S *-3.7279D-04 254.40 **S * 1.4545D-04 256.80 **S *-8.3823D-04 259.20 **S * 2.6270D-04 261.60 **S *-6.7910D-04 264.00 ** S *-4.2584D-04 266.40 **TE + + + + + + + + + *-1.3162D-03 268.80 **S * 4.7250D-05 271.20 ** S *-3.2583D-04 273.60 **E *-2.1292D-04 276.00 *S *-1.6265D-04 278.40 * * 2.3824D-04 280.80 * *-3.0985D-04 283.20 * *-2.6064D-04 285.60 * * 9.4897D-04 288.00 * *-4.6127D-04 290.40 * + + + + + + + + + *-2.7513D-04 292.80 * *-4.6901D-04 295.20 * *-2.4943D-04 297.60 * *-8.5225D-04 300.00 * *-2.0307D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 7 = 4.9577D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 230.400 0.000 0.000 71.752 0.000 28.248 232.800 0.000 0.000 69.911 0.000 30.089 235.200 0.000 0.000 68.501 0.000 31.499 237.600 0.000 0.000 66.619 0.000 33.381 240.000 0.000 0.000 63.568 0.000 36.432 242.400 0.000 0.000 60.771 0.000 39.229 244.800 0.000 0.000 58.842 0.000 41.158 247.200 0.000 0.000 56.583 0.000 43.417 249.600 0.000 0.000 53.211 0.000 46.789 252.000 0.000 0.000 50.308 0.000 49.692 254.400 0.000 0.000 49.400 0.000 50.600 256.800 0.000 0.000 46.401 0.000 53.599 259.200 0.000 0.000 45.410 0.000 54.590 261.600 0.000 0.000 44.871 0.000 55.129 264.000 0.000 0.000 43.361 0.000 56.639 266.400 0.000 0.000 42.510 0.000 57.490 268.800 0.000 0.000 45.921 0.000 54.079 271.200 0.000 0.000 42.166 0.000 57.834 273.600 0.000 0.000 46.067 0.000 53.933 276.000 0.000 0.000 57.763 0.000 42.237 278.400 0.000 0.000 62.436 0.000 37.564 280.800 0.000 0.000 62.170 0.000 37.830 283.200 0.000 0.000 67.108 0.000 32.892 285.600 0.000 0.000 63.708 0.000 36.292 288.000 0.000 0.000 62.539 0.000 37.461 290.400 0.000 0.000 66.008 0.000 33.992 292.800 0.000 0.000 68.997 0.000 31.003 295.200 0.000 0.000 63.860 0.000 36.140 297.600 0.000 0.000 69.352 0.000 30.648 300.000 0.000 0.000 63.950 0.000 36.050 1 COMPARISON SPECTRA NUMBER 8 RESIDUAL 230.40 *S * 1.2133D-03 232.80 *S * 6.6100D-04 235.20 *S * 8.2503D-04 237.60 *S *-2.0601D-04 240.00 *S * 4.1887D-04 242.40 *S + + + + + + + + + *-4.5199D-04 244.80 *S * 1.1943D-04 247.20 *S *-3.7111D-04 249.60 *S * 7.2033D-04 252.00 *S *-6.7127D-04 254.40 *LS *-4.2650D-04 256.80 **S *-1.0850D-03 259.20 **S *-3.2450D-04 261.60 **S *-5.7245D-04 264.00 ** S *-4.3105D-04 266.40 **S + + + + + + + + + *-6.8972D-04 268.80 **S *-1.5360D-04 271.20 ** S *-1.0047D-03 273.60 **E *-3.1906D-04 276.00 *S *-1.2105D-03 278.40 * *-3.1855D-04 280.80 * * 9.4434D-04 283.20 * * 2.8400D-04 285.60 * *-2.7643D-04 288.00 * *-1.3210D-03 290.40 * + + + + + + + + + *-8.0401D-04 292.80 * *-7.2066D-05 295.20 * * 1.8377D-04 297.60 * *-9.5193D-04 300.00 * *-7.1555D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 8 = 6.9941D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 230.400 0.000 0.000 77.609 0.000 22.391 232.800 0.000 0.000 76.022 0.000 23.978 235.200 0.000 0.000 74.796 0.000 25.204 237.600 0.000 0.000 73.142 0.000 26.858 240.000 0.000 0.000 70.422 0.000 29.578 242.400 0.000 0.000 67.886 0.000 32.114 244.800 0.000 0.000 66.112 0.000 33.888 247.200 0.000 0.000 64.008 0.000 35.992 249.600 0.000 0.000 60.813 0.000 39.187 252.000 0.000 0.000 58.010 0.000 41.990 254.400 0.000 0.000 57.123 0.000 42.877 256.800 0.000 0.000 54.157 0.000 45.843 259.200 0.000 0.000 53.164 0.000 46.836 261.600 0.000 0.000 52.622 0.000 47.378 264.000 0.000 0.000 51.092 0.000 48.908 266.400 0.000 0.000 50.225 0.000 49.775 268.800 0.000 0.000 53.677 0.000 46.323 271.200 0.000 0.000 49.872 0.000 50.128 273.600 0.000 0.000 53.822 0.000 46.178 276.000 0.000 0.000 65.110 0.000 34.890 278.400 0.000 0.000 69.401 0.000 30.599 280.800 0.000 0.000 69.160 0.000 30.840 283.200 0.000 0.000 73.574 0.000 26.426 285.600 0.000 0.000 70.549 0.000 29.451 288.000 0.000 0.000 69.494 0.000 30.506 290.400 0.000 0.000 72.601 0.000 27.399 292.800 0.000 0.000 75.229 0.000 24.771 295.200 0.000 0.000 70.686 0.000 29.314 297.600 0.000 0.000 75.537 0.000 24.463 300.000 0.000 0.000 70.766 0.000 29.234 1 COMPARISON SPECTRA NUMBER 9 RESIDUAL 230.40 *LS *-3.9106D-04 232.80 *S * 2.7511D-04 235.20 *S *-1.0585D-03 237.60 *S * 2.7142D-04 240.00 *S *-5.6431D-04 242.40 *S + + + + + + + + + * 7.1148D-04 244.80 *S *-7.1635D-04 247.20 *S * 3.9095D-04 249.60 *S *-7.6536D-04 252.00 *S *-1.3476D-04 254.40 *LS *-3.2512D-04 256.80 *LS * 2.3939D-04 259.20 **S *-6.5378D-04 261.60 **S *-3.7540D-04 264.00 ** S *-1.4449D-03 266.40 **S + + + + + + + + + *-2.7079D-04 268.80 *LS *-3.4826D-04 271.20 ** S * 1.7299D-05 273.60 **E *-4.2491D-04 276.00 *S *-1.2707D-03 278.40 * * 3.7107D-04 280.80 * *-4.9023D-04 283.20 * *-7.0278D-05 285.60 *E *-1.7721D-03 288.00 * *-6.1441D-04 290.40 * + + + + + + + + + *-6.9056D-04 292.80 * *-1.0737D-04 295.20 * *-6.1349D-04 297.60 * *-1.5642D-04 300.00 * *-7.3926D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 9 = 6.8640D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 230.400 0.000 0.000 81.426 0.000 18.574 232.800 0.000 0.000 80.039 0.000 19.961 235.200 0.000 0.000 78.962 0.000 21.038 237.600 0.000 0.000 77.499 0.000 22.501 240.000 0.000 0.000 75.070 0.000 24.930 242.400 0.000 0.000 72.778 0.000 27.222 244.800 0.000 0.000 71.159 0.000 28.841 247.200 0.000 0.000 69.223 0.000 30.777 249.600 0.000 0.000 66.247 0.000 33.753 252.000 0.000 0.000 63.600 0.000 36.400 254.400 0.000 0.000 62.755 0.000 37.245 256.800 0.000 0.000 59.905 0.000 40.095 259.200 0.000 0.000 58.943 0.000 41.057 261.600 0.000 0.000 58.415 0.000 41.585 264.000 0.000 0.000 56.919 0.000 43.081 266.400 0.000 0.000 56.066 0.000 43.934 268.800 0.000 0.000 59.440 0.000 40.560 271.200 0.000 0.000 55.719 0.000 44.281 273.600 0.000 0.000 59.581 0.000 40.419 276.000 0.000 0.000 70.240 0.000 29.760 278.400 0.000 0.000 74.150 0.000 25.850 280.800 0.000 0.000 73.932 0.000 26.068 283.200 0.000 0.000 77.882 0.000 22.118 285.600 0.000 0.000 75.184 0.000 24.816 288.000 0.000 0.000 74.234 0.000 25.766 290.400 0.000 0.000 77.018 0.000 22.982 292.800 0.000 0.000 79.343 0.000 20.657 295.200 0.000 0.000 75.306 0.000 24.694 297.600 0.000 0.000 79.614 0.000 20.386 300.000 0.000 0.000 75.379 0.000 24.621 1 COMPARISON SPECTRA NUMBER 10 RESIDUAL 230.40 *LS *-7.5886D-04 232.80 **E *-1.0452D-03 235.20 *S *-2.4456D-04 237.60 *S *-1.8577D-03 240.00 *S *-1.0535D-03 242.40 *S + + + + + + + + + *-1.0957D-03 244.80 *S *-6.3549D-04 247.20 *S *-5.9553D-04 249.60 *S *-5.7492D-04 252.00 **E *-8.4670D-04 254.40 *LS *-5.6823D-04 256.80 *LS *-1.8143D-03 259.20 *LS *-1.1070D-03 261.60 **S *-1.2994D-03 264.00 ** S *-1.2243D-03 266.40 **S + + + + + + + + + *-2.0998D-04 268.80 *LS *-1.2454D-03 271.20 ** S *-1.0277D-03 273.60 **E *-8.1802D-04 276.00 *S * 5.9133D-04 278.40 * *-3.3167D-04 280.80 * * 4.2331D-04 283.20 * *-1.8756D-04 285.60 *T * 5.8155D-05 288.00 * *-6.7374D-04 290.40 * + + + + + + + + + * 3.6402D-04 292.80 * *-3.4560D-04 295.20 * * 2.2759D-04 297.60 * *-4.9982D-04 300.00 * *-3.7397D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 10 = 8.8022D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 230.400 0.000 0.000 83.928 0.000 16.072 232.800 0.000 0.000 82.689 0.000 17.311 235.200 0.000 0.000 81.722 0.000 18.278 237.600 0.000 0.000 80.403 0.000 19.597 240.000 0.000 0.000 78.200 0.000 21.800 242.400 0.000 0.000 76.104 0.000 23.896 244.800 0.000 0.000 74.614 0.000 25.386 247.200 0.000 0.000 72.821 0.000 27.179 249.600 0.000 0.000 70.042 0.000 29.958 252.000 0.000 0.000 67.547 0.000 32.453 254.400 0.000 0.000 66.746 0.000 33.254 256.800 0.000 0.000 64.026 0.000 35.974 259.200 0.000 0.000 63.102 0.000 36.898 261.600 0.000 0.000 62.594 0.000 37.406 264.000 0.000 0.000 61.148 0.000 38.852 266.400 0.000 0.000 60.321 0.000 39.679 268.800 0.000 0.000 63.580 0.000 36.420 271.200 0.000 0.000 59.983 0.000 40.017 273.600 0.000 0.000 63.716 0.000 36.284 276.000 0.000 0.000 73.764 0.000 26.236 278.400 0.000 0.000 77.361 0.000 22.639 280.800 0.000 0.000 77.162 0.000 22.838 283.200 0.000 0.000 80.749 0.000 19.251 285.600 0.000 0.000 78.303 0.000 21.697 288.000 0.000 0.000 77.437 0.000 22.563 290.400 0.000 0.000 79.969 0.000 20.031 292.800 0.000 0.000 82.064 0.000 17.936 295.200 0.000 0.000 78.415 0.000 21.585 297.600 0.000 0.000 82.307 0.000 17.693 300.000 0.000 0.000 78.481 0.000 21.519 1 COMPARISON SPECTRA NUMBER 11 RESIDUAL 230.40 *LS *-3.6452D-04 232.80 *LS * 1.6518D-05 235.20 *S *-1.0393D-04 237.60 *S * 5.1884D-04 240.00 *S * 1.1906D-04 242.40 *S + + + + + + + + + *-5.5343D-04 244.80 *S *-7.5217D-04 247.20 *S * 5.7222D-04 249.60 *S * 1.1059D-04 252.00 *S * 4.4332D-04 254.40 *LS *-5.2281D-04 256.80 *LS * 2.3450D-04 259.20 *LS *-3.8035D-04 261.60 *LS * 2.6953D-05 264.00 *1LS *-7.0724D-04 266.40 *LS + + + + + + + + + *-1.2443D-04 268.80 *LS *-5.8032D-04 271.20 *1LS * 1.6460D-04 273.60 *S *-8.6741D-05 276.00 *S * 5.5558D-04 278.40 * * 5.9662D-04 280.80 *T * 3.0752D-04 283.20 * * 3.4993D-05 285.60 *S *-3.1646D-04 288.00 * *-2.9655D-04 290.40 * + + + + + + + + + *-1.2078D-03 292.80 * * 3.1991D-06 295.20 * *-1.0579D-03 297.60 * * 1.7535D-04 300.00 * * 4.8517D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 11 = 4.9091D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 230.400 0.000 0.000 86.477 0.000 13.523 232.800 0.000 0.000 85.401 0.000 14.599 235.200 0.000 0.000 84.556 0.000 15.444 237.600 0.000 0.000 83.401 0.000 16.599 240.000 0.000 0.000 81.457 0.000 18.543 242.400 0.000 0.000 79.593 0.000 20.407 244.800 0.000 0.000 78.258 0.000 21.742 247.200 0.000 0.000 76.642 0.000 23.358 249.600 0.000 0.000 74.115 0.000 25.885 252.000 0.000 0.000 71.822 0.000 28.178 254.400 0.000 0.000 71.082 0.000 28.918 256.800 0.000 0.000 68.549 0.000 31.451 259.200 0.000 0.000 67.683 0.000 32.317 261.600 0.000 0.000 67.205 0.000 32.795 264.000 0.000 0.000 65.840 0.000 34.160 266.400 0.000 0.000 65.055 0.000 34.945 268.800 0.000 0.000 68.132 0.000 31.868 271.200 0.000 0.000 64.734 0.000 35.266 273.600 0.000 0.000 68.258 0.000 31.742 276.000 0.000 0.000 77.493 0.000 22.507 278.400 0.000 0.000 80.712 0.000 19.288 280.800 0.000 0.000 80.535 0.000 19.465 283.200 0.000 0.000 83.705 0.000 16.295 285.600 0.000 0.000 81.548 0.000 18.452 288.000 0.000 0.000 80.780 0.000 19.220 290.400 0.000 0.000 83.019 0.000 16.981 292.800 0.000 0.000 84.856 0.000 15.144 295.200 0.000 0.000 81.648 0.000 18.352 297.600 0.000 0.000 85.068 0.000 14.932 300.000 0.000 0.000 81.706 0.000 18.294 1 COMPARISON SPECTRA NUMBER 12 RESIDUAL 230.40 * S * 5.1751D-04 232.80 *LS * 9.9986D-05 235.20 *S * 3.1209D-04 237.60 *S * 1.8544D-04 240.00 *S *-2.8772D-04 242.40 *S + + + + + + + + + * 6.8535D-04 244.80 *S *-2.4094D-04 247.20 *S * 3.7194D-04 249.60 *S *-5.9537D-04 252.00 *S *-3.9874D-04 254.40 *LS *-5.8953D-05 256.80 *LS * 2.3715D-04 259.20 *LS *-7.8374D-04 261.60 *LS *-1.2204D-04 264.00 * LS * 1.4978D-04 266.40 *LS + + + + + + + + + *-1.8530D-05 268.80 *LS *-1.0291D-03 271.20 * LS * 5.5870D-04 273.60 **E *-3.0946D-04 276.00 *S *-5.0906D-04 278.40 *S * 2.1247D-04 280.80 *S *-4.7676D-04 283.20 * *-6.1097D-05 285.60 *S * 5.6420D-04 288.00 * * 6.6925D-04 290.40 * + + + + + + + + + *-1.0166D-03 292.80 * * 6.7728D-04 295.20 * *-3.1355D-04 297.60 * *-3.3229D-04 300.00 * *-7.6560D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 12 = 5.0648D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 230.400 0.000 0.000 88.302 0.000 11.698 232.800 0.000 0.000 87.349 0.000 12.651 235.200 0.000 0.000 86.600 0.000 13.400 237.600 0.000 0.000 85.571 0.000 14.429 240.000 0.000 0.000 83.832 0.000 16.168 242.400 0.000 0.000 82.154 0.000 17.846 244.800 0.000 0.000 80.947 0.000 19.053 247.200 0.000 0.000 79.478 0.000 20.522 249.600 0.000 0.000 77.166 0.000 22.834 252.000 0.000 0.000 75.053 0.000 24.947 254.400 0.000 0.000 74.367 0.000 25.633 256.800 0.000 0.000 72.009 0.000 27.991 259.200 0.000 0.000 71.198 0.000 28.802 261.600 0.000 0.000 70.749 0.000 29.251 264.000 0.000 0.000 69.465 0.000 30.535 266.400 0.000 0.000 68.724 0.000 31.276 268.800 0.000 0.000 71.618 0.000 28.382 271.200 0.000 0.000 68.421 0.000 31.579 273.600 0.000 0.000 71.737 0.000 28.263 276.000 0.000 0.000 80.253 0.000 19.747 278.400 0.000 0.000 83.163 0.000 16.837 280.800 0.000 0.000 83.003 0.000 16.997 283.200 0.000 0.000 85.842 0.000 14.158 285.600 0.000 0.000 83.914 0.000 16.086 288.000 0.000 0.000 83.224 0.000 16.776 290.400 0.000 0.000 85.230 0.000 14.770 292.800 0.000 0.000 86.865 0.000 13.135 295.200 0.000 0.000 84.003 0.000 15.997 297.600 0.000 0.000 87.054 0.000 12.946 300.000 0.000 0.000 84.055 0.000 15.945 1 COMPARISON SPECTRA NUMBER 13 RESIDUAL 230.40 * S * 4.2340D-04 232.80 *LS *-9.1011D-05 235.20 *S * 9.5740D-05 237.60 *S * 7.5151D-04 240.00 *S *-2.8273D-04 242.40 *S + + + + + + + + + *-1.2146D-04 244.80 *S *-9.0993D-05 247.20 *S * 4.4733D-04 249.60 *S *-3.3939D-04 252.00 *S * 3.8152D-04 254.40 *LS * 1.1780D-05 256.80 *LS * 9.6620D-04 259.20 *LS *-2.6603D-04 261.60 * S * 7.1342D-04 264.00 * LS *-6.0808D-04 266.40 * S + + + + + + + + + *-1.8758D-04 268.80 *LS *-2.7482D-04 271.20 * LS *-2.3970D-05 273.60 *S * 2.8705D-04 276.00 *S * 1.1940D-03 278.40 *S *-4.3786D-04 280.80 *S * 7.4141D-05 283.20 * * 1.8359D-04 285.60 *S * 5.1834D-04 288.00 * * 4.7066D-04 290.40 * + + + + + + + + + * 9.0144D-04 292.80 * *-4.9013D-04 295.20 * * 2.8127D-04 297.60 * *-2.5508D-04 300.00 * *-9.8682D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 13 = 5.1594D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 230.400 0.000 0.000 90.379 0.000 9.621 232.800 0.000 0.000 89.575 0.000 10.425 235.200 0.000 0.000 88.941 0.000 11.059 237.600 0.000 0.000 88.068 0.000 11.932 240.000 0.000 0.000 86.582 0.000 13.418 242.400 0.000 0.000 85.139 0.000 14.861 244.800 0.000 0.000 84.095 0.000 15.905 247.200 0.000 0.000 82.817 0.000 17.183 249.600 0.000 0.000 80.791 0.000 19.209 252.000 0.000 0.000 78.921 0.000 21.079 254.400 0.000 0.000 78.311 0.000 21.689 256.800 0.000 0.000 76.200 0.000 23.800 259.200 0.000 0.000 75.468 0.000 24.532 261.600 0.000 0.000 75.063 0.000 24.937 264.000 0.000 0.000 73.899 0.000 26.101 266.400 0.000 0.000 73.224 0.000 26.776 268.800 0.000 0.000 75.848 0.000 24.152 271.200 0.000 0.000 72.947 0.000 27.053 273.600 0.000 0.000 75.955 0.000 24.045 276.000 0.000 0.000 83.492 0.000 16.508 278.400 0.000 0.000 86.008 0.000 13.992 280.800 0.000 0.000 85.871 0.000 14.129 283.200 0.000 0.000 88.298 0.000 11.702 285.600 0.000 0.000 86.653 0.000 13.347 288.000 0.000 0.000 86.061 0.000 13.939 290.400 0.000 0.000 87.777 0.000 12.223 292.800 0.000 0.000 89.166 0.000 10.834 295.200 0.000 0.000 86.729 0.000 13.271 297.600 0.000 0.000 89.326 0.000 10.674 300.000 0.000 0.000 86.773 0.000 13.227 1 COMPARISON SPECTRA NUMBER 14 RESIDUAL 230.40 * S * 3.2095D-04 232.80 * S * 2.8661D-04 235.20 *S * 3.9182D-04 237.60 *S * 3.4979D-04 240.00 *S * 7.8223D-04 242.40 *S + + + + + + + + + *-2.8795D-04 244.80 *S * 1.0257D-03 247.20 *S *-4.5952D-05 249.60 *S * 4.7416D-04 252.00 **E *-4.4144D-04 254.40 *LS * 8.0296D-04 256.80 *LS *-3.8777D-04 259.20 * S * 1.3651D-04 261.60 * S *-5.0582D-04 264.00 * LS * 5.0408D-04 266.40 * S + + + + + + + + + *-2.7270D-04 268.80 *LS * 2.9106D-04 271.20 * LS *-7.4205D-04 273.60 *S * 4.8343D-05 276.00 *S * 1.0155D-03 278.40 *S *-1.0367D-03 280.80 *S * 8.7579D-04 283.20 * * 4.2819D-04 285.60 *S * 1.3469D-03 288.00 * *-4.7835D-04 290.40 * + + + + + + + + + *-1.2339D-04 292.80 * *-6.8030D-04 295.20 * * 7.6170D-04 297.60 * *-8.3763D-04 300.00 * * 1.2369D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 14 = 6.3081D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 230.400 0.000 0.000 92.203 0.000 7.797 232.800 0.000 0.000 91.538 0.000 8.462 235.200 0.000 0.000 91.011 0.000 8.989 237.600 0.000 0.000 90.283 0.000 9.717 240.000 0.000 0.000 89.039 0.000 10.961 242.400 0.000 0.000 87.823 0.000 12.177 244.800 0.000 0.000 86.939 0.000 13.061 247.200 0.000 0.000 85.851 0.000 14.149 249.600 0.000 0.000 84.114 0.000 15.886 252.000 0.000 0.000 82.498 0.000 17.502 254.400 0.000 0.000 81.967 0.000 18.033 256.800 0.000 0.000 80.122 0.000 19.878 259.200 0.000 0.000 79.479 0.000 20.521 261.600 0.000 0.000 79.121 0.000 20.879 264.000 0.000 0.000 78.091 0.000 21.909 266.400 0.000 0.000 77.491 0.000 22.509 268.800 0.000 0.000 79.813 0.000 20.187 271.200 0.000 0.000 77.245 0.000 22.755 273.600 0.000 0.000 79.907 0.000 20.093 276.000 0.000 0.000 86.426 0.000 13.574 278.400 0.000 0.000 88.556 0.000 11.444 280.800 0.000 0.000 88.441 0.000 11.559 283.200 0.000 0.000 90.475 0.000 9.525 285.600 0.000 0.000 89.099 0.000 10.901 288.000 0.000 0.000 88.601 0.000 11.399 290.400 0.000 0.000 90.041 0.000 9.959 292.800 0.000 0.000 91.199 0.000 8.801 295.200 0.000 0.000 89.162 0.000 10.838 297.600 0.000 0.000 91.331 0.000 8.669 300.000 0.000 0.000 89.200 0.000 10.800 1 COMPARISON SPECTRA NUMBER 15 RESIDUAL 230.40 * S *-2.4563D-04 232.80 * S * 5.5833D-04 235.20 *LS * 2.7054D-04 237.60 *S *-4.1522D-04 240.00 *S * 3.6300D-04 242.40 *S + + + + + + + + + * 6.9976D-04 244.80 *S * 7.2219D-04 247.20 *S *-3.4427D-04 249.60 *S *-2.7506D-04 252.00 *S * 6.9401D-06 254.40 *LS *-2.7290D-04 256.80 * S * 9.5547D-05 259.20 * S * 3.4742D-04 261.60 * S *-1.5524D-04 264.00 * LS * 5.1667D-04 266.40 * S + + + + + + + + + * 6.5030D-05 268.80 *LS * 3.7069D-04 271.20 * LS *-2.7178D-04 273.60 *S *-6.8303D-05 276.00 *S *-2.2129D-05 278.40 *S * 3.1690D-04 280.80 *S * 4.5668D-04 283.20 * * 7.0437D-04 285.60 *S *-2.9535D-04 288.00 * * 5.9446D-04 290.40 * + + + + + + + + + * 2.6577D-04 292.80 * *-3.4478D-04 295.20 * * 5.5809D-04 297.60 * *-2.0511D-04 300.00 * *-1.7209D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 15 = 3.9345D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 230.400 0.000 0.000 93.527 0.000 6.473 232.800 0.000 0.000 92.966 0.000 7.034 235.200 0.000 0.000 92.521 0.000 7.479 237.600 0.000 0.000 91.905 0.000 8.095 240.000 0.000 0.000 90.847 0.000 9.153 242.400 0.000 0.000 89.809 0.000 10.191 244.800 0.000 0.000 89.050 0.000 10.950 247.200 0.000 0.000 88.114 0.000 11.886 249.600 0.000 0.000 86.612 0.000 13.388 252.000 0.000 0.000 85.205 0.000 14.795 254.400 0.000 0.000 84.741 0.000 15.259 256.800 0.000 0.000 83.121 0.000 16.879 259.200 0.000 0.000 82.554 0.000 17.446 261.600 0.000 0.000 82.238 0.000 17.762 264.000 0.000 0.000 81.325 0.000 18.675 266.400 0.000 0.000 80.793 0.000 19.207 268.800 0.000 0.000 82.849 0.000 17.151 271.200 0.000 0.000 80.573 0.000 19.427 273.600 0.000 0.000 82.932 0.000 17.068 276.000 0.000 0.000 88.610 0.000 11.390 278.400 0.000 0.000 90.435 0.000 9.565 280.800 0.000 0.000 90.337 0.000 9.663 283.200 0.000 0.000 92.067 0.000 7.933 285.600 0.000 0.000 90.897 0.000 9.103 288.000 0.000 0.000 90.473 0.000 9.527 290.400 0.000 0.000 91.699 0.000 8.301 292.800 0.000 0.000 92.679 0.000 7.321 295.200 0.000 0.000 90.952 0.000 9.048 297.600 0.000 0.000 92.791 0.000 7.209 300.000 0.000 0.000 90.984 0.000 9.016 1 COMPARISON SPECTRA NUMBER 16 RESIDUAL 230.40 * S * 4.8362D-04 232.80 * S *-2.2875D-04 235.20 *LS * 2.1681D-04 237.60 *S * 2.4386D-04 240.00 *S * 2.8879D-04 242.40 *S + + + + + + + + + *-1.7922D-05 244.80 *S *-1.3768D-04 247.20 *S * 1.5651D-04 249.60 *S * 4.9206D-04 252.00 **T * 1.5012D-04 254.40 *LS * 1.1763D-04 256.80 * S * 1.5694D-04 259.20 * S * 2.3486D-04 261.60 * S * 2.5426D-04 264.00 * LS * 9.9447D-06 266.40 * S + + + + + + + + + * 6.5283D-04 268.80 * S * 7.6824D-04 271.20 * S * 1.3690D-04 273.60 *S * 5.5100D-04 276.00 *S * 3.2650D-04 278.40 *S * 1.1647D-04 280.80 *S * 3.4307D-05 283.20 *S * 2.1371D-04 285.60 *S * 2.7111D-04 288.00 * *-5.2731D-04 290.40 * + + + + + + + + + * 3.9403D-04 292.80 * * 9.1486D-04 295.20 * * 4.9870D-04 297.60 * * 1.1875D-03 300.00 * * 2.2874D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 16 = 4.3563D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 230.400 0.000 0.000 95.360 0.000 4.640 232.800 0.000 0.000 94.949 0.000 5.051 235.200 0.000 0.000 94.622 0.000 5.378 237.600 0.000 0.000 94.168 0.000 5.832 240.000 0.000 0.000 93.385 0.000 6.615 242.400 0.000 0.000 92.611 0.000 7.389 244.800 0.000 0.000 92.043 0.000 7.957 247.200 0.000 0.000 91.338 0.000 8.662 249.600 0.000 0.000 90.197 0.000 9.803 252.000 0.000 0.000 89.120 0.000 10.880 254.400 0.000 0.000 88.763 0.000 11.237 256.800 0.000 0.000 87.507 0.000 12.493 259.200 0.000 0.000 87.064 0.000 12.936 261.600 0.000 0.000 86.817 0.000 13.183 264.000 0.000 0.000 86.100 0.000 13.900 266.400 0.000 0.000 85.679 0.000 14.321 268.800 0.000 0.000 87.294 0.000 12.706 271.200 0.000 0.000 85.505 0.000 14.495 273.600 0.000 0.000 87.359 0.000 12.641 276.000 0.000 0.000 91.712 0.000 8.288 278.400 0.000 0.000 93.079 0.000 6.921 280.800 0.000 0.000 93.005 0.000 6.995 283.200 0.000 0.000 94.288 0.000 5.712 285.600 0.000 0.000 93.422 0.000 6.578 288.000 0.000 0.000 93.107 0.000 6.893 290.400 0.000 0.000 94.016 0.000 5.984 292.800 0.000 0.000 94.739 0.000 5.261 295.200 0.000 0.000 93.463 0.000 6.537 297.600 0.000 0.000 94.821 0.000 5.179 300.000 0.000 0.000 93.487 0.000 6.513 1 COMPARISON SPECTRA NUMBER 17 RESIDUAL 230.40 * S *-1.0791D-04 232.80 * S * 2.5025D-05 235.20 * S *-1.1682D-04 237.60 *S * 1.8116D-05 240.00 *S * 4.5187D-06 242.40 *S + + + + + + + + + *-4.9544D-04 244.80 *S * 7.1368D-04 247.20 *S *-3.5319D-04 249.60 *S * 5.4498D-04 252.00 **T * 3.8991D-04 254.40 *LS * 4.0986D-04 256.80 * S * 6.4493D-04 259.20 * S * 7.8792D-04 261.60 * S * 7.0148D-04 264.00 * LS * 8.5207D-04 266.40 * S + + + + + + + + + * 1.1816D-04 268.80 * S * 9.0091D-04 271.20 * S * 6.4821D-04 273.60 *S * 3.3077D-04 276.00 *S *-1.0775D-03 278.40 *S * 1.0044D-04 280.80 *S *-6.2399D-04 283.20 *S * 2.7106D-04 285.60 *S * 3.8977D-05 288.00 * * 2.3080D-04 290.40 *E + + + + + + + + + *-4.4085D-04 292.80 * * 5.0371D-04 295.20 * * 1.7606D-05 297.60 * *-2.1385D-04 300.00 * * 4.9793D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 17 = 5.1070D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 230.400 0.000 0.000 95.925 0.000 4.075 232.800 0.000 0.000 95.562 0.000 4.438 235.200 0.000 0.000 95.273 0.000 4.727 237.600 0.000 0.000 94.871 0.000 5.129 240.000 0.000 0.000 94.176 0.000 5.824 242.400 0.000 0.000 93.489 0.000 6.511 244.800 0.000 0.000 92.983 0.000 7.017 247.200 0.000 0.000 92.354 0.000 7.646 249.600 0.000 0.000 91.335 0.000 8.665 252.000 0.000 0.000 90.369 0.000 9.631 254.400 0.000 0.000 90.048 0.000 9.952 256.800 0.000 0.000 88.918 0.000 11.082 259.200 0.000 0.000 88.519 0.000 11.481 261.600 0.000 0.000 88.296 0.000 11.704 264.000 0.000 0.000 87.647 0.000 12.353 266.400 0.000 0.000 87.267 0.000 12.733 268.800 0.000 0.000 88.726 0.000 11.274 271.200 0.000 0.000 87.109 0.000 12.891 273.600 0.000 0.000 88.785 0.000 11.215 276.000 0.000 0.000 92.687 0.000 7.313 278.400 0.000 0.000 93.904 0.000 6.096 280.800 0.000 0.000 93.839 0.000 6.161 283.200 0.000 0.000 94.977 0.000 5.023 285.600 0.000 0.000 94.210 0.000 5.790 288.000 0.000 0.000 93.929 0.000 6.071 290.400 0.000 0.000 94.736 0.000 5.264 292.800 0.000 0.000 95.376 0.000 4.624 295.200 0.000 0.000 94.245 0.000 5.755 297.600 0.000 0.000 95.449 0.000 4.551 300.000 0.000 0.000 94.266 0.000 5.734 1 COMPARISON SPECTRA NUMBER 18 RESIDUAL 230.40 * S *-8.9484D-04 232.80 * S *-7.7195D-04 235.20 * S *-5.9408D-04 237.60 **E *-2.6297D-04 240.00 **T * 6.5502D-05 242.40 *S + + + + + + + + + * 3.3989D-04 244.80 *S *-4.3952D-04 247.20 *S * 1.1076D-04 249.60 *S * 2.5815D-04 252.00 **T * 3.3507D-04 254.40 * S * 2.5875D-04 256.80 * S * 1.5738D-04 259.20 * S * 1.1786D-03 261.60 * S * 9.0284D-04 264.00 * *T * 1.6027D-03 266.40 * S + + + + + + + + + * 9.4344D-04 268.80 * S * 6.4695D-04 271.20 * S * 1.4848D-03 273.60 *S * 6.4232D-04 276.00 *S *-1.8168D-04 278.40 *S * 6.2104D-04 280.80 *S *-3.2156D-04 283.20 *S *-5.5096D-04 285.60 *S *-7.8247D-04 288.00 * * 1.1421D-03 290.40 * + + + + + + + + + * 1.1088D-03 292.80 * * 4.1711D-05 295.20 * *-9.7788D-05 297.60 * * 1.2611D-03 300.00 * * 1.1647D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 18 = 7.8879D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 230.400 0.000 0.000 97.714 0.000 2.286 232.800 0.000 0.000 97.506 0.000 2.494 235.200 0.000 0.000 97.340 0.000 2.660 237.600 0.000 0.000 97.108 0.000 2.892 240.000 0.000 0.000 96.706 0.000 3.294 242.400 0.000 0.000 96.305 0.000 3.695 244.800 0.000 0.000 96.009 0.000 3.991 247.200 0.000 0.000 95.639 0.000 4.361 249.600 0.000 0.000 95.034 0.000 4.966 252.000 0.000 0.000 94.455 0.000 5.545 254.400 0.000 0.000 94.262 0.000 5.738 256.800 0.000 0.000 93.576 0.000 6.424 259.200 0.000 0.000 93.332 0.000 6.668 261.600 0.000 0.000 93.195 0.000 6.805 264.000 0.000 0.000 92.796 0.000 7.204 266.400 0.000 0.000 92.561 0.000 7.439 268.800 0.000 0.000 93.459 0.000 6.541 271.200 0.000 0.000 92.463 0.000 7.537 273.600 0.000 0.000 93.495 0.000 6.505 276.000 0.000 0.000 95.835 0.000 4.165 278.400 0.000 0.000 96.548 0.000 3.452 280.800 0.000 0.000 96.510 0.000 3.490 283.200 0.000 0.000 97.170 0.000 2.830 285.600 0.000 0.000 96.725 0.000 3.275 288.000 0.000 0.000 96.562 0.000 3.438 290.400 0.000 0.000 97.030 0.000 2.970 292.800 0.000 0.000 97.399 0.000 2.601 295.200 0.000 0.000 96.746 0.000 3.254 297.600 0.000 0.000 97.441 0.000 2.559 300.000 0.000 0.000 96.758 0.000 3.242