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 báze(25,0.0017) 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 0.0287 0.0241 0.0208 0.0194 0.0189 0.0210 0.0213 0.0236 0.0272 0.0329 0.0375 0.0462 0.0488 0.0540 0.0669 0.0575 0.0439 0.0646 0.0378 0.0153 0.0109 0.0085 0.0096 0.0086 0.0088 0.0048 0.0086 0.0049 0.0064 0.0051 2 0.0302 0.0245 0.0208 0.0198 0.0178 0.0205 0.0211 0.0233 0.0280 0.0326 0.0372 0.0458 0.0481 0.0538 0.0652 0.0568 0.0441 0.0654 0.0375 0.0157 0.0109 0.0079 0.0094 0.0057 0.0089 0.0063 0.0084 0.0046 0.0065 0.0048 3 0.0335 0.0273 0.0227 0.0208 0.0202 0.0215 0.0225 0.0244 0.0282 0.0327 0.0377 0.0461 0.0488 0.0543 0.0665 0.0575 0.0442 0.0661 0.0367 0.0154 0.0122 0.0094 0.0096 0.0079 0.0098 0.0065 0.0083 0.0050 0.0063 0.0044 4 0.0345 0.0276 0.0241 0.0222 0.0218 0.0219 0.0240 0.0252 0.0299 0.0347 0.0397 0.0483 0.0499 0.0560 0.0670 0.0586 0.0457 0.0669 0.0380 0.0168 0.0111 0.0098 0.0100 0.0093 0.0085 0.0056 0.0095 0.0049 0.0075 0.0051 5 0.0382 0.0297 0.0247 0.0229 0.0211 0.0213 0.0229 0.0251 0.0281 0.0331 0.0374 0.0469 0.0488 0.0540 0.0660 0.0578 0.0445 0.0654 0.0360 0.0168 0.0111 0.0096 0.0099 0.0087 0.0101 0.0087 0.0093 0.0068 0.0070 0.0050 6 0.0418 0.0336 0.0273 0.0251 0.0225 0.0227 0.0229 0.0257 0.0288 0.0335 0.0384 0.0474 0.0482 0.0535 0.0652 0.0563 0.0444 0.0644 0.0375 0.0152 0.0089 0.0097 0.0101 0.0086 0.0101 0.0061 0.0105 0.0049 0.0062 0.0042 7 0.0454 0.0339 0.0290 0.0252 0.0230 0.0227 0.0240 0.0254 0.0287 0.0342 0.0377 0.0465 0.0481 0.0537 0.0647 0.0559 0.0432 0.0641 0.0373 0.0156 0.0126 0.0089 0.0111 0.0094 0.0102 0.0071 0.0097 0.0048 0.0064 0.0050 8 0.0466 0.0363 0.0286 0.0266 0.0230 0.0235 0.0237 0.0259 0.0290 0.0327 0.0381 0.0467 0.0476 0.0537 0.0636 0.0559 0.0438 0.0632 0.0355 0.0180 0.0117 0.0106 0.0101 0.0099 0.0104 0.0076 0.0111 0.0066 0.0073 0.0045 9 0.0489 0.0372 0.0312 0.0259 0.0243 0.0225 0.0242 0.0252 0.0293 0.0333 0.0373 0.0458 0.0477 0.0525 0.0640 0.0547 0.0435 0.0625 0.0360 0.0151 0.0110 0.0098 0.0107 0.0094 0.0096 0.0074 0.0094 0.0076 0.0085 0.0058 10 0.0522 0.0390 0.0309 0.0276 0.0245 0.0238 0.0234 0.0254 0.0290 0.0330 0.0373 0.0447 0.0470 0.0514 0.0634 0.0548 0.0436 0.0615 0.0363 0.0172 0.0115 0.0114 0.0111 0.0093 0.0109 0.0071 0.0090 0.0058 0.0074 0.0052 11 0.0548 0.0402 0.0330 0.0274 0.0248 0.0238 0.0249 0.0251 0.0292 0.0325 0.0382 0.0456 0.0470 0.0517 0.0626 0.0543 0.0429 0.0603 0.0353 0.0163 0.0117 0.0096 0.0114 0.0095 0.0112 0.0077 0.0111 0.0060 0.0077 0.0041 12 0.0571 0.0428 0.0339 0.0294 0.0250 0.0239 0.0247 0.0262 0.0289 0.0326 0.0362 0.0443 0.0461 0.0511 0.0610 0.0529 0.0419 0.0593 0.0350 0.0163 0.0114 0.0090 0.0109 0.0093 0.0103 0.0084 0.0093 0.0067 0.0080 0.0048 13 0.0596 0.0465 0.0354 0.0310 0.0262 0.0265 0.0254 0.0273 0.0294 0.0335 0.0373 0.0458 0.0465 0.0513 0.0616 0.0538 0.0419 0.0601 0.0354 0.0158 0.0132 0.0101 0.0113 0.0115 0.0098 0.0087 0.0104 0.0064 0.0071 0.0070 14 0.0624 0.0463 0.0374 0.0313 0.0275 0.0244 0.0254 0.0255 0.0288 0.0326 0.0367 0.0429 0.0445 0.0499 0.0598 0.0509 0.0413 0.0574 0.0332 0.0158 0.0126 0.0085 0.0129 0.0100 0.0105 0.0091 0.0114 0.0064 0.0088 0.0072 15 0.0662 0.0470 0.0377 0.0303 0.0268 0.0246 0.0264 0.0254 0.0292 0.0318 0.0363 0.0417 0.0439 0.0487 0.0585 0.0498 0.0408 0.0559 0.0328 0.0162 0.0124 0.0102 0.0118 0.0107 0.0109 0.0092 0.0096 0.0065 0.0085 0.0078 16 0.0671 0.0495 0.0388 0.0315 0.0278 0.0256 0.0259 0.0255 0.0294 0.0320 0.0357 0.0412 0.0430 0.0472 0.0570 0.0485 0.0394 0.0541 0.0320 0.0161 0.0127 0.0114 0.0118 0.0110 0.0116 0.0094 0.0123 0.0078 0.0081 0.0053 17 0.0707 0.0525 0.0394 0.0331 0.0277 0.0267 0.0253 0.0261 0.0278 0.0321 0.0338 0.0410 0.0414 0.0474 0.0547 0.0479 0.0387 0.0530 0.0312 0.0165 0.0133 0.0117 0.0133 0.0117 0.0118 0.0091 0.0112 0.0093 0.0092 0.0053 18 0.0752 0.0549 0.0422 0.0330 0.0290 0.0274 0.0260 0.0262 0.0291 0.0301 0.0347 0.0403 0.0418 0.0458 0.0540 0.0459 0.0382 0.0518 0.0308 0.0175 0.0130 0.0103 0.0129 0.0109 0.0106 0.0090 0.0101 0.0085 0.0090 0.0062 TRACE= 0.033308 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 0.032865 0.032865 0.000443 29 0.003910 2 0.000434 0.033298 0.000010 28 0.000595 3 0.000002 0.033300 0.000008 27 0.000545 4 0.000001 0.033302 0.000007 26 0.000502 5 0.000001 0.033303 0.000005 25 0.000464 6 0.000001 0.033304 0.000004 24 0.000427 7 0.000001 0.033305 0.000004 23 0.000390 8 0.000001 0.033306 0.000003 22 0.000356 9 0.000001 0.033306 0.000002 21 0.000321 10 0.000001 0.033307 0.000002 20 0.000283 11 0.000000 0.033307 0.000001 19 0.000249 12 0.000000 0.033308 0.000001 18 0.000218 13 0.000000 0.033308 0.000001 17 0.000184 14 0.000000 0.033308 0.000000 16 0.000152 15 0.000000 0.033308 0.000000 15 0.000125 16 0.000000 0.033308 0.000000 14 0.000100 17 0.000000 0.033308 0.000000 13 0.000068 18 0.000000 0.033308 0.000000 12 0.000000 19 0.000000 0.033308 0.000000 11 0.000000 20 0.000000 0.033308 0.000000 10 0.000000 21 0.000000 0.033308 0.000000 9 0.000000 22 0.000000 0.033308 0.000000 8 0.000000 23 0.000000 0.033308 0.000000 7 0.000000 24 0.000000 0.033308 0.000000 6 0.000000 25 0.000000 0.033308 0.000000 5 0.000000 26 0.000000 0.033308 0.000000 4 0.000000 27 0.000000 0.033308 0.000000 3 0.000000 28 0.000000 0.033308 0.000000 2 0.000000 29 0.000000 0.033308 0.000000 1 0.000000 SEARCH OF FATAL ABSORBANCE VALUES AND FOLLOWING CORRECTIONS SOL. WAVELENGTH AND CORRECTION 2 24 0.002 5 26 -0.002 6 21 0.003 14 22 0.002 15 30 -0.002 TRACE= 0.033311 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 0.032870 0.032870 0.000442 29 0.003904 2 0.000433 0.033303 0.000009 28 0.000553 3 0.000002 0.033304 0.000007 27 0.000508 4 0.000001 0.033306 0.000006 26 0.000466 5 0.000001 0.033307 0.000005 25 0.000430 6 0.000001 0.033308 0.000004 24 0.000392 7 0.000001 0.033308 0.000003 23 0.000361 8 0.000001 0.033309 0.000002 22 0.000329 9 0.000001 0.033310 0.000002 21 0.000295 10 0.000000 0.033310 0.000001 20 0.000265 11 0.000000 0.033310 0.000001 19 0.000233 12 0.000000 0.033311 0.000001 18 0.000202 13 0.000000 0.033311 0.000000 17 0.000170 14 0.000000 0.033311 0.000000 16 0.000131 15 0.000000 0.033311 0.000000 15 0.000106 16 0.000000 0.033311 0.000000 14 0.000074 17 0.000000 0.033311 0.000000 13 0.000053 18 0.000000 0.033311 0.000000 12 0.000000 19 0.000000 0.033311 0.000000 11 0.000000 20 0.000000 0.033311 0.000000 10 0.000000 21 0.000000 0.033311 0.000000 9 0.000000 22 0.000000 0.033311 0.000000 8 0.000000 23 0.000000 0.033311 0.000000 7 0.000000 24 0.000000 0.033311 0.000000 6 0.000000 25 0.000000 0.033311 0.000000 5 0.000000 26 0.000000 0.033311 0.000000 4 0.000000 27 0.000000 0.033311 0.000000 3 0.000000 28 0.000000 0.033311 0.000000 2 0.000000 29 0.000000 0.033311 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 5.0000D-05 0.0000D-01 5.948 1.000 0.00 0.00 0.00 0.00 0.02********** 2 0.0000D-01 0.0000D-01 5.0000D-05 0.0000D-01 6.197 1.000 0.00 0.00 0.00 0.00 0.01********** 3 0.0000D-01 0.0000D-01 5.0000D-05 0.0000D-01 6.329 1.000 0.00 0.00 0.00 0.00 0.01********** 4 0.0000D-01 0.0000D-01 5.0000D-05 0.0000D-01 6.416 1.000 0.00 0.00 0.00 0.00 0.01********** 5 0.0000D-01 0.0000D-01 5.0000D-05 0.0000D-01 6.541 1.000 0.00 0.00 0.00 0.00 0.01********** 6 0.0000D-01 0.0000D-01 5.0000D-05 0.0000D-01 6.701 1.000 0.00 0.00 0.00 0.00 0.00********** 7 0.0000D-01 0.0000D-01 5.0000D-05 0.0000D-01 6.759 1.000 0.00 0.00 0.00 0.00 0.00********** 8 0.0000D-01 0.0000D-01 5.0000D-05 0.0000D-01 6.814 1.000 0.00 0.00 0.00 0.00 0.00********** 9 0.0000D-01 0.0000D-01 5.0000D-05 0.0000D-01 6.869 1.000 0.00 0.00 0.00 0.00 0.00********** 10 0.0000D-01 0.0000D-01 5.0000D-05 0.0000D-01 6.994 1.000 0.00 0.00 0.00 0.00 0.00********** 11 0.0000D-01 0.0000D-01 5.0000D-05 0.0000D-01 7.107 1.000 0.00 0.00 0.00 0.00 0.00********** 12 0.0000D-01 0.0000D-01 5.0000D-05 0.0000D-01 7.203 1.000 0.00 0.00 0.00 0.00 0.00********** 13 0.0000D-01 0.0000D-01 5.0000D-05 0.0000D-01 7.331 1.000 0.00 0.00 0.00 0.00 0.00********** 14 0.0000D-01 0.0000D-01 5.0000D-05 0.0000D-01 7.425 1.000 0.00 0.00 0.00 0.00 0.00********** 15 0.0000D-01 0.0000D-01 5.0000D-05 0.0000D-01 7.537 1.000 0.00 0.00 0.00 0.00 0.00********** 16 0.0000D-01 0.0000D-01 5.0000D-05 0.0000D-01 7.652 1.000 0.00 0.00 0.00 0.00 0.00********** 17 0.0000D-01 0.0000D-01 5.0000D-05 0.0000D-01 7.821 1.000 0.00 0.00 0.00 0.00 0.00********** 18 0.0000D-01 0.0000D-01 5.0000D-05 0.0000D-01 8.015 1.000 0.00 0.00 0.00 0.00 0.00********** INTERMEDIATE CALCULATIONS COEFFICIENT MATRIX CC = 0.203965D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.110773D-03 DE = 0.503815D-03 BC(INVERT) = 0.490281D+03 CORRELATION MATRIX 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA WITH THE INPUT#CONSTANTS IS 8.6987D-04 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 8.6189D-04 1 7.0543 0.0191 SHIFT= 0.0543 1 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.201978D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.113557D-04 DE = 0.499406D-03 BC(INVERT) = 0.495105D+03 CORRELATION MATRIX 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 8.6181D-04 1 7.0599 0.0192 SHIFT= 0.0056 2 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.201733D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.117962D-05 DE = 0.498787D-03 BC(INVERT) = 0.495705D+03 CORRELATION MATRIX 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 8.6181D-04 1 7.0605 0.0192 SHIFT= 0.0006 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 0.0287 0.0241 0.0208 0.0194 0.0189 0.0210 0.0213 0.0236 0.0272 0.0329 0.0375 0.0462 0.0488 0.0540 0.0669 0.0575 0.0439 0.0646 0.0378 0.0153 0.0109 0.0085 0.0096 0.0086 0.0088 0.0048 0.0086 0.0049 0.0064 0.0051 2 0.0302 0.0245 0.0208 0.0198 0.0178 0.0205 0.0211 0.0233 0.0280 0.0326 0.0372 0.0458 0.0481 0.0538 0.0652 0.0568 0.0441 0.0654 0.0375 0.0157 0.0109 0.0079 0.0094 0.0076 0.0089 0.0063 0.0084 0.0046 0.0065 0.0048 3 0.0335 0.0273 0.0227 0.0208 0.0202 0.0215 0.0225 0.0244 0.0282 0.0327 0.0377 0.0461 0.0488 0.0543 0.0665 0.0575 0.0442 0.0661 0.0367 0.0154 0.0122 0.0094 0.0096 0.0079 0.0098 0.0065 0.0083 0.0050 0.0063 0.0044 4 0.0345 0.0276 0.0241 0.0222 0.0218 0.0219 0.0240 0.0252 0.0299 0.0347 0.0397 0.0483 0.0499 0.0560 0.0670 0.0586 0.0457 0.0669 0.0380 0.0168 0.0111 0.0098 0.0100 0.0093 0.0085 0.0056 0.0095 0.0049 0.0075 0.0051 5 0.0382 0.0297 0.0247 0.0229 0.0211 0.0213 0.0229 0.0251 0.0281 0.0331 0.0374 0.0469 0.0488 0.0540 0.0660 0.0578 0.0445 0.0654 0.0360 0.0168 0.0111 0.0096 0.0099 0.0087 0.0101 0.0066 0.0093 0.0068 0.0070 0.0050 6 0.0418 0.0336 0.0273 0.0251 0.0225 0.0227 0.0229 0.0257 0.0288 0.0335 0.0384 0.0474 0.0482 0.0535 0.0652 0.0563 0.0444 0.0644 0.0375 0.0152 0.0114 0.0097 0.0101 0.0086 0.0101 0.0061 0.0105 0.0049 0.0062 0.0042 7 0.0454 0.0339 0.0290 0.0252 0.0230 0.0227 0.0240 0.0254 0.0287 0.0342 0.0377 0.0465 0.0481 0.0537 0.0647 0.0559 0.0432 0.0641 0.0373 0.0156 0.0126 0.0089 0.0111 0.0094 0.0102 0.0071 0.0097 0.0048 0.0064 0.0050 8 0.0466 0.0363 0.0286 0.0266 0.0230 0.0235 0.0237 0.0259 0.0290 0.0327 0.0381 0.0467 0.0476 0.0537 0.0636 0.0559 0.0438 0.0632 0.0355 0.0180 0.0117 0.0106 0.0101 0.0099 0.0104 0.0076 0.0111 0.0066 0.0073 0.0045 9 0.0489 0.0372 0.0312 0.0259 0.0243 0.0225 0.0242 0.0252 0.0293 0.0333 0.0373 0.0458 0.0477 0.0525 0.0640 0.0547 0.0435 0.0625 0.0360 0.0151 0.0110 0.0098 0.0107 0.0094 0.0096 0.0074 0.0094 0.0076 0.0085 0.0058 10 0.0522 0.0390 0.0309 0.0276 0.0245 0.0238 0.0234 0.0254 0.0290 0.0330 0.0373 0.0447 0.0470 0.0514 0.0634 0.0548 0.0436 0.0615 0.0363 0.0172 0.0115 0.0114 0.0111 0.0093 0.0109 0.0071 0.0090 0.0058 0.0074 0.0052 11 0.0548 0.0402 0.0330 0.0274 0.0248 0.0238 0.0249 0.0251 0.0292 0.0325 0.0382 0.0456 0.0470 0.0517 0.0626 0.0543 0.0429 0.0603 0.0353 0.0163 0.0117 0.0096 0.0114 0.0095 0.0112 0.0077 0.0111 0.0060 0.0077 0.0041 12 0.0571 0.0428 0.0339 0.0294 0.0250 0.0239 0.0247 0.0262 0.0289 0.0326 0.0362 0.0443 0.0461 0.0511 0.0610 0.0529 0.0419 0.0593 0.0350 0.0163 0.0114 0.0090 0.0109 0.0093 0.0103 0.0084 0.0093 0.0067 0.0080 0.0048 13 0.0596 0.0465 0.0354 0.0310 0.0262 0.0265 0.0254 0.0273 0.0294 0.0335 0.0373 0.0458 0.0465 0.0513 0.0616 0.0538 0.0419 0.0601 0.0354 0.0158 0.0132 0.0101 0.0113 0.0115 0.0098 0.0087 0.0104 0.0064 0.0071 0.0070 14 0.0624 0.0463 0.0374 0.0313 0.0275 0.0244 0.0254 0.0255 0.0288 0.0326 0.0367 0.0429 0.0445 0.0499 0.0598 0.0509 0.0413 0.0574 0.0332 0.0158 0.0126 0.0103 0.0129 0.0100 0.0105 0.0091 0.0114 0.0064 0.0088 0.0072 15 0.0662 0.0470 0.0377 0.0303 0.0268 0.0246 0.0264 0.0254 0.0292 0.0318 0.0363 0.0417 0.0439 0.0487 0.0585 0.0498 0.0408 0.0559 0.0328 0.0162 0.0124 0.0102 0.0118 0.0107 0.0109 0.0092 0.0096 0.0065 0.0085 0.0059 16 0.0671 0.0495 0.0388 0.0315 0.0278 0.0256 0.0259 0.0255 0.0294 0.0320 0.0357 0.0412 0.0430 0.0472 0.0570 0.0485 0.0394 0.0541 0.0320 0.0161 0.0127 0.0114 0.0118 0.0110 0.0116 0.0094 0.0123 0.0078 0.0081 0.0053 17 0.0707 0.0525 0.0394 0.0331 0.0277 0.0267 0.0253 0.0261 0.0278 0.0321 0.0338 0.0410 0.0414 0.0474 0.0547 0.0479 0.0387 0.0530 0.0312 0.0165 0.0133 0.0117 0.0133 0.0117 0.0118 0.0091 0.0112 0.0093 0.0092 0.0053 18 0.0752 0.0549 0.0422 0.0330 0.0290 0.0274 0.0260 0.0262 0.0291 0.0301 0.0347 0.0403 0.0418 0.0458 0.0540 0.0459 0.0382 0.0518 0.0308 0.0175 0.0130 0.0103 0.0129 0.0109 0.0106 0.0090 0.0101 0.0085 0.0090 0.0062 ***************************************************************************************************************************** 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 0.0007 0.0002 0.0004 0.0008 0.0005 -0.0003 0.0007 0.0008 0.0012 0.0008 0.0011 0.0017 0.0012 0.0017 0.0012 0.0017 0.0016 0.0031 0.0006 0.0006 0.0001 0.0004 -0.0003 -0.0005 0.0003 0.0008 0.0002 -0.0002 -0.0001 -0.0005 2 0.0019 0.0015 0.0015 0.0013 0.0021 0.0006 0.0012 0.0012 0.0005 0.0010 0.0012 0.0018 0.0015 0.0014 0.0022 0.0017 0.0011 0.0014 0.0005 0.0002 0.0002 0.0012 0.0002 0.0007 0.0004 -0.0005 0.0006 0.0003 0.0000 -0.0001 3 0.0005 0.0000 0.0005 0.0009 0.0002 -0.0001 0.0000 0.0002 0.0003 0.0008 0.0005 0.0012 0.0005 0.0005 0.0004 0.0005 0.0006 0.0001 0.0010 0.0005 -0.0010 -0.0003 0.0001 0.0005 -0.0004 -0.0005 0.0008 0.0000 0.0003 0.0003 4 0.0010 0.0007 -0.0001 0.0000 -0.0011 -0.0004 -0.0014 -0.0005 -0.0014 -0.0012 -0.0015 -0.0013 -0.0009 -0.0015 -0.0006 -0.0009 -0.0010 -0.0012 -0.0005 -0.0009 0.0002 -0.0007 -0.0002 -0.0007 0.0010 0.0005 -0.0003 0.0003 -0.0008 -0.0004 5 -0.0001 0.0003 0.0005 0.0001 0.0002 0.0005 -0.0001 -0.0003 0.0004 0.0002 0.0006 -0.0002 -0.0002 0.0000 -0.0002 -0.0008 -0.0002 -0.0005 0.0011 -0.0008 0.0003 -0.0003 0.0001 0.0000 -0.0005 -0.0002 0.0000 -0.0015 -0.0001 -0.0002 6 0.0002 -0.0009 -0.0003 -0.0010 -0.0004 -0.0003 0.0003 -0.0007 -0.0001 -0.0004 -0.0007 -0.0013 -0.0003 -0.0003 -0.0006 -0.0003 -0.0006 -0.0008 -0.0010 0.0008 0.0001 -0.0002 0.0003 0.0004 -0.0003 0.0007 -0.0010 0.0007 0.0009 0.0008 7 -0.0019 -0.0002 -0.0013 -0.0005 -0.0006 -0.0001 -0.0006 -0.0003 0.0000 -0.0011 -0.0001 -0.0006 -0.0004 -0.0007 -0.0005 -0.0002 0.0003 -0.0009 -0.0010 0.0005 -0.0010 0.0006 -0.0007 -0.0002 -0.0003 -0.0002 -0.0001 0.0009 0.0007 0.0000 8 -0.0014 -0.0015 -0.0002 -0.0015 -0.0003 -0.0007 -0.0001 -0.0007 -0.0003 0.0003 -0.0006 -0.0010 -0.0001 -0.0010 0.0002 -0.0006 -0.0004 -0.0006 0.0006 -0.0019 0.0000 -0.0009 0.0005 -0.0007 -0.0005 -0.0006 -0.0014 -0.0007 0.0000 0.0006 9 -0.0021 -0.0013 -0.0020 -0.0003 -0.0012 0.0006 -0.0005 0.0000 -0.0006 -0.0003 0.0001 -0.0003 -0.0006 -0.0001 -0.0006 0.0002 -0.0004 -0.0003 -0.0001 0.0010 0.0007 -0.0001 0.0000 -0.0001 0.0004 -0.0002 0.0003 -0.0016 -0.0012 -0.0006 10 -0.0016 -0.0006 0.0000 -0.0008 -0.0006 -0.0003 0.0007 -0.0001 -0.0002 -0.0003 -0.0002 0.0002 -0.0005 0.0003 -0.0011 -0.0009 -0.0010 -0.0006 -0.0010 -0.0010 0.0004 -0.0015 -0.0001 0.0003 -0.0006 0.0005 0.0010 0.0005 0.0001 0.0001 11 -0.0007 0.0005 -0.0005 0.0005 -0.0001 0.0002 -0.0004 0.0004 -0.0004 0.0001 -0.0013 -0.0012 -0.0011 -0.0007 -0.0011 -0.0013 -0.0008 -0.0005 -0.0006 0.0000 0.0004 0.0005 -0.0001 0.0003 -0.0008 0.0002 -0.0010 0.0006 0.0001 0.0013 12 -0.0001 -0.0001 0.0000 -0.0007 0.0003 0.0006 0.0000 -0.0006 -0.0001 -0.0001 0.0004 -0.0004 -0.0006 -0.0006 -0.0003 -0.0006 -0.0002 -0.0004 -0.0007 0.0000 0.0008 0.0012 0.0006 0.0008 0.0002 -0.0003 0.0010 0.0000 -0.0001 0.0006 13 0.0011 -0.0013 0.0003 -0.0011 0.0000 -0.0016 -0.0003 -0.0015 -0.0004 -0.0012 -0.0010 -0.0024 -0.0017 -0.0015 -0.0020 -0.0024 -0.0007 -0.0024 -0.0017 0.0006 -0.0008 0.0002 0.0005 -0.0012 0.0010 -0.0002 0.0001 0.0007 0.0010 -0.0014 14 0.0009 0.0007 -0.0006 -0.0006 -0.0008 0.0009 0.0000 0.0004 0.0002 -0.0004 -0.0005 0.0001 -0.0001 -0.0006 -0.0009 -0.0002 -0.0004 -0.0005 0.0001 0.0006 -0.0001 0.0002 -0.0009 0.0005 0.0003 -0.0004 -0.0008 0.0008 -0.0005 -0.0015 15 0.0000 0.0018 0.0004 0.0012 0.0006 0.0010 -0.0008 0.0006 -0.0002 0.0003 -0.0003 0.0009 0.0001 0.0001 -0.0004 0.0002 -0.0004 0.0001 0.0001 0.0002 0.0003 0.0005 0.0004 0.0000 0.0001 -0.0003 0.0011 0.0010 -0.0001 -0.0001 16 0.0015 0.0009 0.0005 0.0008 0.0001 0.0004 -0.0001 0.0007 -0.0004 0.0000 0.0001 0.0011 0.0006 0.0011 0.0005 0.0009 0.0007 0.0011 0.0006 0.0004 0.0001 -0.0007 0.0006 -0.0001 -0.0005 -0.0003 -0.0014 -0.0002 0.0004 0.0005 17 0.0009 -0.0001 0.0012 0.0001 0.0008 -0.0004 0.0009 0.0002 0.0013 -0.0003 0.0017 0.0008 0.0016 0.0003 0.0019 0.0007 0.0010 0.0012 0.0009 0.0001 -0.0004 -0.0008 -0.0007 -0.0005 -0.0005 0.0003 -0.0001 -0.0015 -0.0004 0.0007 18 -0.0009 -0.0006 -0.0003 0.0010 0.0001 -0.0007 0.0005 0.0002 0.0001 0.0017 0.0006 0.0011 0.0008 0.0015 0.0019 0.0020 0.0011 0.0016 0.0010 -0.0009 0.0000 0.0007 -0.0001 0.0004 0.0008 0.0007 0.0011 -0.0004 -0.0002 -0.0002 ***************************************************************************************************************************** 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 6.85088D-04 8.01714D-04 1.04604D-03 1.09421D-06 1.72376D+00 3.73783D+00 3.17320D-05 3.20721D-02 2 9.55393D-04 9.98158D-04 1.20190D-03 1.44456D-06 1.32116D+00 1.88939D+00 4.18922D-05 3.70423D-02 3 3.03609D-04 4.55024D-04 5.61263D-04 3.15016D-07 9.23723D-01 2.24179D+00 9.13546D-06 1.69373D-02 4 -5.23574D-04 7.74967D-04 9.03947D-04 8.17120D-07 -1.02545D+00 1.73655D+00 2.36965D-05 2.64986D-02 5 -5.68790D-05 3.54785D-04 4.93950D-04 2.43986D-07 -7.33010D-01 4.46621D+00 7.07560D-06 1.47375D-02 6 -2.08071D-04 5.54098D-04 6.44888D-04 4.15880D-07 -6.45465D-01 1.85775D+00 1.20605D-05 1.90476D-02 7 -3.49621D-04 5.57195D-04 7.04983D-04 4.97001D-07 -1.27146D+00 3.00097D+00 1.44130D-05 2.07649D-02 8 -5.25350D-04 6.70455D-04 8.36614D-04 6.99924D-07 -1.43236D+00 2.54229D+00 2.02978D-05 2.46035D-02 9 -3.74715D-04 5.97496D-04 8.39581D-04 7.04897D-07 -1.60502D+00 3.76048D+00 2.04420D-05 2.47280D-02 10 -2.98890D-04 5.67876D-04 7.19612D-04 5.17842D-07 -1.21661D+00 2.59338D+00 1.50174D-05 2.11255D-02 11 -2.58623D-04 5.89206D-04 7.19021D-04 5.16992D-07 -8.91842D-01 2.15948D+00 1.49928D-05 2.10155D-02 12 1.96929D-05 4.10687D-04 5.21044D-04 2.71487D-07 6.33589D-01 2.36163D+00 7.87312D-06 1.53085D-02 13 -7.03796D-04 1.07325D-03 1.29348D-03 1.67309D-06 -1.23307D+00 2.05869D+00 4.85195D-05 3.69765D-02 14 -1.40793D-04 5.22775D-04 6.27648D-04 3.93942D-07 -6.17005D-01 2.23419D+00 1.14243D-05 1.82873D-02 15 2.79950D-04 4.50714D-04 6.27457D-04 3.93703D-07 1.63190D+00 3.91701D+00 1.14174D-05 1.83782D-02 16 3.39574D-04 5.76409D-04 7.10835D-04 5.05287D-07 7.72941D-01 2.36075D+00 1.46533D-05 2.08942D-02 17 3.66379D-04 7.47759D-04 9.17791D-04 8.42340D-07 1.02127D+00 2.26696D+00 2.44279D-05 2.68686D-02 18 4.90627D-04 7.71193D-04 9.59341D-04 9.20335D-07 1.30387D+00 2.40118D+00 2.66897D-05 2.78626D-02 ***************************************************************************************************************************** 540 -6.82646D-19 6.37431D-04 8.61809D-04 7.42715D-07 2.67031D-02 2.92500D+00 3.55760D-04 2.36886D-02 ***************************************************************************************************************************** 1 CONCENTRATION MATRIX Q(NUMPH,NSPECIES) FREE M1 FREE M2 FREE L1 FREE L2 SOLN. 1 0.0000E-01 0.0000E-01 3.5823E-06 0.0000E-01 SOLN. 2 0.0000E-01 0.0000E-01 6.0217E-06 0.0000E-01 SOLN. 3 0.0000E-01 0.0000E-01 7.8258E-06 0.0000E-01 SOLN. 4 0.0000E-01 0.0000E-01 9.2408E-06 0.0000E-01 SOLN. 5 0.0000E-01 0.0000E-01 1.1607E-05 0.0000E-01 SOLN. 6 0.0000E-01 0.0000E-01 1.5205E-05 0.0000E-01 SOLN. 7 0.0000E-01 0.0000E-01 1.6654E-05 0.0000E-01 SOLN. 8 0.0000E-01 0.0000E-01 1.8089E-05 0.0000E-01 SOLN. 9 0.0000E-01 0.0000E-01 1.9575E-05 0.0000E-01 SOLN. 10 0.0000E-01 0.0000E-01 2.3089E-05 0.0000E-01 SOLN. 11 0.0000E-01 0.0000E-01 2.6337E-05 0.0000E-01 SOLN. 12 0.0000E-01 0.0000E-01 2.9065E-05 0.0000E-01 SOLN. 13 0.0000E-01 0.0000E-01 3.2543E-05 0.0000E-01 SOLN. 14 0.0000E-01 0.0000E-01 3.4915E-05 0.0000E-01 SOLN. 15 0.0000E-01 0.0000E-01 3.7486E-05 0.0000E-01 SOLN. 16 0.0000E-01 0.0000E-01 3.9804E-05 0.0000E-01 SOLN. 17 0.0000E-01 0.0000E-01 4.2604E-05 0.0000E-01 SOLN. 18 0.0000E-01 0.0000E-01 4.5002E-05 0.0000E-01 NSPECIES 1 SOLN. 1 4.6418E-05 SOLN. 2 4.3978E-05 SOLN. 3 4.2174E-05 SOLN. 4 4.0759E-05 SOLN. 5 3.8393E-05 SOLN. 6 3.4795E-05 SOLN. 7 3.3346E-05 SOLN. 8 3.1911E-05 SOLN. 9 3.0425E-05 SOLN. 10 2.6911E-05 SOLN. 11 2.3663E-05 SOLN. 12 2.0935E-05 SOLN. 13 1.7457E-05 SOLN. 14 1.5085E-05 SOLN. 15 1.2514E-05 SOLN. 16 1.0196E-05 SOLN. 17 7.3956E-06 SOLN. 18 4.9975E-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 5.1104D+02 1.5933D+03 232.80 4.3294D+02 1.1567D+03 235.20 3.8671D+02 8.8768D+02 237.60 3.8203D+02 7.1328D+02 240.00 3.7043D+02 6.0626D+02 242.40 4.0398D+02 5.4937D+02 244.80 4.3251D+02 5.3927D+02 247.20 4.8499D+02 5.3305D+02 249.60 5.6674D+02 5.8550D+02 252.00 6.7746D+02 6.3010D+02 254.40 7.7815D+02 6.9921D+02 256.80 9.7006D+02 8.1274D+02 259.20 1.0137D+03 8.3389D+02 261.60 1.1272D+03 9.2554D+02 264.00 1.3824D+03 1.0898D+03 266.40 1.2035D+03 9.3231D+02 268.80 9.2066D+02 7.7117D+02 271.20 1.3775D+03 1.0342D+03 273.60 7.7928D+02 6.1898D+02 276.00 3.1527D+02 3.3383D+02 278.40 2.1607D+02 2.6446D+02 280.80 1.7424D+02 2.2509D+02 283.20 1.8060D+02 2.6507D+02 285.60 1.5697D+02 2.3380D+02 288.00 1.7956D+02 2.3310D+02 290.40 1.0448D+02 2.0356D+02 292.80 1.7316D+02 2.2942D+02 295.20 8.8231D+01 1.6942D+02 297.60 1.2304D+02 1.8356D+02 300.00 8.8907D+01 1.2461D+02 1Titrace Zuzka Rasagilin báze(25) STANDARD DEVN. OF CALCULATED MOLAR ABSORPTIVITIES WAVELENGTH 1 2 230.40 1.2154D+01 1.3568D+01 232.80 9.5007D+00 1.0606D+01 235.20 8.2885D+00 9.2531D+00 237.60 8.7180D+00 9.7326D+00 240.00 7.7580D+00 8.6609D+00 242.40 6.5400D+00 7.3012D+00 244.80 6.4653D+00 7.2178D+00 247.20 6.7171D+00 7.4988D+00 249.60 6.2852D+00 7.0167D+00 252.00 7.6675D+00 8.5599D+00 254.40 8.7893D+00 9.8122D+00 256.80 1.1818D+01 1.3193D+01 259.20 9.0427D+00 1.0095D+01 261.60 9.6715D+00 1.0797D+01 264.00 1.1643D+01 1.2998D+01 266.40 1.1454D+01 1.2787D+01 268.80 8.1311D+00 9.0774D+00 271.20 1.2673D+01 1.4148D+01 273.60 8.5726D+00 9.5703D+00 276.00 7.7324D+00 8.6323D+00 278.40 5.1801D+00 5.7830D+00 280.80 7.4105D+00 8.2729D+00 283.20 4.5183D+00 5.0442D+00 285.60 5.4873D+00 6.1259D+00 288.00 5.6926D+00 6.3551D+00 290.40 4.5568D+00 5.0871D+00 292.80 8.5475D+00 9.5423D+00 295.20 8.4059D+00 9.3842D+00 297.60 5.5954D+00 6.2466D+00 300.00 7.1999D+00 8.0378D+00 1Titrace Zuzka Rasagilin báze(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 *1S * 7.2772D-04 232.80 *S * 1.6637D-04 235.20 *S * 3.6035D-04 237.60 *S * 8.4138D-04 240.00 *S * 4.6526D-04 242.40 *S + + + + + + + + + *-2.5710D-04 244.80 *S * 7.1312D-04 247.20 *S * 8.0957D-04 249.60 **T * 1.1921D-03 252.00 * S * 7.6947D-04 254.40 * S * 1.0756D-03 256.80 * S * 1.7376D-03 259.20 * S * 1.2491D-03 261.60 * *T * 1.6605D-03 264.00 * S * 1.1984D-03 266.40 * S + + + + + + + + + * 1.7271D-03 268.80 * S * 1.5584D-03 271.20 * S * 3.0611D-03 273.60 * S * 5.6984D-04 276.00 *S * 5.6819D-04 278.40 * * 1.1896D-04 280.80 * * 4.0536D-04 283.20 * *-3.0338D-04 285.60 * *-4.6150D-04 288.00 * * 3.3698D-04 290.40 * + + + + + + + + + * 7.7492D-04 292.80 * * 2.1472D-04 295.20 * *-1.6861D-04 297.60 * *-6.7056D-05 300.00 * *-4.9175D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 1 = 1.0460D-03 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 19.395 0.000 80.605 232.800 0.000 0.000 17.094 0.000 82.906 235.200 0.000 0.000 15.049 0.000 84.951 237.600 0.000 0.000 12.595 0.000 87.405 240.000 0.000 0.000 11.214 0.000 88.786 242.400 0.000 0.000 9.498 0.000 90.502 244.800 0.000 0.000 8.778 0.000 91.222 247.200 0.000 0.000 7.819 0.000 92.181 249.600 0.000 0.000 7.384 0.000 92.616 252.000 0.000 0.000 6.697 0.000 93.303 254.400 0.000 0.000 6.485 0.000 93.515 256.800 0.000 0.000 6.073 0.000 93.927 259.200 0.000 0.000 5.970 0.000 94.030 261.600 0.000 0.000 5.959 0.000 94.041 264.000 0.000 0.000 5.735 0.000 94.265 266.400 0.000 0.000 5.641 0.000 94.359 268.800 0.000 0.000 6.072 0.000 93.928 271.200 0.000 0.000 5.477 0.000 94.523 273.600 0.000 0.000 5.776 0.000 94.224 276.000 0.000 0.000 7.554 0.000 92.446 278.400 0.000 0.000 8.631 0.000 91.369 280.800 0.000 0.000 9.066 0.000 90.934 283.200 0.000 0.000 10.175 0.000 89.825 285.600 0.000 0.000 10.310 0.000 89.690 288.000 0.000 0.000 9.106 0.000 90.894 290.400 0.000 0.000 13.071 0.000 86.929 292.800 0.000 0.000 9.276 0.000 90.724 295.200 0.000 0.000 12.906 0.000 87.094 297.600 0.000 0.000 10.325 0.000 89.675 300.000 0.000 0.000 9.761 0.000 90.239 1 COMPARISON SPECTRA NUMBER 2 RESIDUAL 230.40 *1S * 1.8567D-03 232.80 *S * 1.5478D-03 235.20 *S * 1.5154D-03 237.60 *S * 1.2984D-03 240.00 *S * 2.1485D-03 242.40 *S + + + + + + + + + * 5.8356D-04 244.80 *S * 1.1995D-03 247.20 *S * 1.2418D-03 249.60 *1S * 4.9786D-04 252.00 * S * 1.0049D-03 254.40 * S * 1.2180D-03 256.80 * S * 1.7798D-03 259.20 * S * 1.5244D-03 261.60 * *T * 1.3736D-03 264.00 * S * 2.2037D-03 266.40 * 1S + + + + + + + + + * 1.7286D-03 268.80 * 1S * 1.0627D-03 271.20 * S * 1.4476D-03 273.60 * S * 5.1980D-04 276.00 *S * 1.5645D-04 278.40 * * 1.5498D-04 280.80 * * 1.1604D-03 283.20 * * 1.6167D-04 285.60 * * 6.6698D-04 288.00 * * 3.5658D-04 290.40 * + + + + + + + + + *-4.7438D-04 292.80 * * 5.7196D-04 295.20 * * 3.2143D-04 297.60 * *-2.2425D-05 300.00 * *-1.4467D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 2 = 1.2019D-03 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 29.918 0.000 70.082 232.800 0.000 0.000 26.784 0.000 73.216 235.200 0.000 0.000 23.914 0.000 76.086 237.600 0.000 0.000 20.360 0.000 79.640 240.000 0.000 0.000 18.307 0.000 81.693 242.400 0.000 0.000 15.697 0.000 84.303 244.800 0.000 0.000 14.583 0.000 85.417 247.200 0.000 0.000 13.081 0.000 86.919 249.600 0.000 0.000 12.393 0.000 87.607 252.000 0.000 0.000 11.297 0.000 88.703 254.400 0.000 0.000 10.956 0.000 89.044 256.800 0.000 0.000 10.291 0.000 89.709 259.200 0.000 0.000 10.123 0.000 89.877 261.600 0.000 0.000 10.107 0.000 89.893 264.000 0.000 0.000 9.743 0.000 90.257 266.400 0.000 0.000 9.590 0.000 90.410 268.800 0.000 0.000 10.289 0.000 89.711 271.200 0.000 0.000 9.322 0.000 90.678 273.600 0.000 0.000 9.809 0.000 90.191 276.000 0.000 0.000 12.662 0.000 87.338 278.400 0.000 0.000 14.353 0.000 85.647 280.800 0.000 0.000 15.030 0.000 84.970 283.200 0.000 0.000 16.734 0.000 83.266 285.600 0.000 0.000 16.940 0.000 83.060 288.000 0.000 0.000 15.092 0.000 84.908 290.400 0.000 0.000 21.059 0.000 78.941 292.800 0.000 0.000 15.355 0.000 84.645 295.200 0.000 0.000 20.818 0.000 79.182 297.600 0.000 0.000 16.962 0.000 83.038 300.000 0.000 0.000 16.101 0.000 83.899 1 COMPARISON SPECTRA NUMBER 3 RESIDUAL 230.40 *1S * 5.4110D-04 232.80 *1S * 1.6472D-05 235.20 *S * 5.3519D-04 237.60 *S * 8.7103D-04 240.00 *S * 1.5500D-04 242.40 *S + + + + + + + + + *-1.3813D-04 244.80 *S * 8.1185D-06 247.20 *S * 1.8652D-04 249.60 *1S * 2.9471D-04 252.00 * S * 8.0251D-04 254.40 * S * 5.4865D-04 256.80 * S * 1.1670D-03 259.20 * S * 4.7703D-04 261.60 * *T * 5.1779D-04 264.00 * S * 3.6578D-04 266.40 * 1S + + + + + + + + + * 5.4834D-04 268.80 * 1S * 6.1405D-04 271.20 * S * 7.0278D-05 273.60 * S * 1.0326D-03 276.00 *S * 5.2392D-04 278.40 * *-1.0267D-03 280.80 * *-2.5788D-04 283.20 * * 7.0059D-05 285.60 * * 5.4955D-04 288.00 * *-3.6384D-04 290.40 * + + + + + + + + + *-4.8463D-04 292.80 * * 8.1946D-04 295.20 * * 2.3898D-05 297.60 * * 3.0176D-04 300.00 * * 3.3873D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 3 = 5.6126D-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 36.649 0.000 63.351 232.800 0.000 0.000 33.144 0.000 66.856 235.200 0.000 0.000 29.871 0.000 70.129 237.600 0.000 0.000 25.731 0.000 74.269 240.000 0.000 0.000 23.295 0.000 76.705 242.400 0.000 0.000 20.150 0.000 79.850 244.800 0.000 0.000 18.789 0.000 81.211 247.200 0.000 0.000 16.940 0.000 83.060 249.600 0.000 0.000 16.086 0.000 83.914 252.000 0.000 0.000 14.719 0.000 85.281 254.400 0.000 0.000 14.291 0.000 85.709 256.800 0.000 0.000 13.455 0.000 86.545 259.200 0.000 0.000 13.243 0.000 86.757 261.600 0.000 0.000 13.222 0.000 86.778 264.000 0.000 0.000 12.762 0.000 87.238 266.400 0.000 0.000 12.568 0.000 87.432 268.800 0.000 0.000 13.452 0.000 86.548 271.200 0.000 0.000 12.228 0.000 87.772 273.600 0.000 0.000 12.846 0.000 87.154 276.000 0.000 0.000 16.421 0.000 83.579 278.400 0.000 0.000 18.508 0.000 81.492 280.800 0.000 0.000 19.336 0.000 80.664 283.200 0.000 0.000 21.405 0.000 78.595 285.600 0.000 0.000 21.654 0.000 78.346 288.000 0.000 0.000 19.412 0.000 80.588 290.400 0.000 0.000 26.553 0.000 73.447 292.800 0.000 0.000 19.733 0.000 80.267 295.200 0.000 0.000 26.270 0.000 73.730 297.600 0.000 0.000 21.681 0.000 78.319 300.000 0.000 0.000 20.639 0.000 79.361 1 COMPARISON SPECTRA NUMBER 4 RESIDUAL 230.40 **S * 1.0154D-03 232.80 *1S * 6.9951D-04 235.20 *S *-9.9961D-05 237.60 *S *-3.2641D-06 240.00 *S *-1.0813D-03 242.40 *S + + + + + + + + + *-3.7141D-04 244.80 *S *-1.3988D-03 247.20 *S *-4.8548D-04 249.60 *1S *-1.4127D-03 252.00 * S *-1.2495D-03 254.40 * S *-1.5180D-03 256.80 * 1S *-1.2806D-03 259.20 * S *-8.8940D-04 261.60 * *E *-1.4945D-03 264.00 * S *-6.1825D-04 266.40 * 1S + + + + + + + + + *-8.8738D-04 268.80 * 1S *-1.0485D-03 271.20 * S *-1.2255D-03 273.60 * S *-4.7622D-04 276.00 *S *-8.6183D-04 278.40 * * 1.8173D-04 280.80 * *-6.6294D-04 283.20 * *-1.7542D-04 285.60 * *-7.3574D-04 288.00 * * 1.0199D-03 290.40 * + + + + + + + + + * 5.4256D-04 292.80 * *-2.9494D-04 295.20 * * 3.1177D-04 297.60 * *-8.3661D-04 300.00 * *-3.6976D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 4 = 9.0395D-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 41.412 0.000 58.588 232.800 0.000 0.000 37.722 0.000 62.278 235.200 0.000 0.000 34.228 0.000 65.772 237.600 0.000 0.000 29.740 0.000 70.260 240.000 0.000 0.000 27.063 0.000 72.937 242.400 0.000 0.000 23.566 0.000 76.434 244.800 0.000 0.000 22.038 0.000 77.962 247.200 0.000 0.000 19.948 0.000 80.052 249.600 0.000 0.000 18.977 0.000 81.023 252.000 0.000 0.000 17.415 0.000 82.585 254.400 0.000 0.000 16.924 0.000 83.076 256.800 0.000 0.000 15.963 0.000 84.037 259.200 0.000 0.000 15.719 0.000 84.281 261.600 0.000 0.000 15.694 0.000 84.306 264.000 0.000 0.000 15.163 0.000 84.837 266.400 0.000 0.000 14.939 0.000 85.061 268.800 0.000 0.000 15.960 0.000 84.040 271.200 0.000 0.000 14.546 0.000 85.454 273.600 0.000 0.000 15.260 0.000 84.740 276.000 0.000 0.000 19.359 0.000 80.641 278.400 0.000 0.000 21.721 0.000 78.279 280.800 0.000 0.000 22.653 0.000 77.347 283.200 0.000 0.000 24.967 0.000 75.033 285.600 0.000 0.000 25.244 0.000 74.756 288.000 0.000 0.000 22.739 0.000 77.261 290.400 0.000 0.000 30.638 0.000 69.362 292.800 0.000 0.000 23.099 0.000 76.901 295.200 0.000 0.000 30.329 0.000 69.671 297.600 0.000 0.000 25.274 0.000 74.726 300.000 0.000 0.000 24.113 0.000 75.887 1 COMPARISON SPECTRA NUMBER 5 RESIDUAL 230.40 **S *-5.5493D-05 232.80 *1S * 3.4122D-04 235.20 *S * 4.9159D-04 237.60 *S * 8.1647D-05 240.00 *S * 1.6080D-04 242.40 *S + + + + + + + + + * 5.4966D-04 244.80 *S *-7.0200D-05 247.20 *S *-2.9474D-04 249.60 *1S * 4.3067D-04 252.00 *1S * 2.0043D-04 254.40 * S * 5.8916D-04 256.80 * 1S *-2.0893D-04 259.20 * 1S *-1.6794D-04 261.60 * S *-1.2763D-05 264.00 * 1S *-2.4071D-04 266.40 * 1S + + + + + + + + + *-8.1614D-04 268.80 * 1S *-2.2422D-04 271.20 * 1S *-4.6891D-04 273.60 * S * 1.1234D-03 276.00 *S *-7.8293D-04 278.40 * * 3.1223D-04 280.80 * *-2.8161D-04 283.20 * * 1.3248D-04 285.60 * * 2.8092D-05 288.00 * *-5.3340D-04 290.40 * + + + + + + + + + *-2.1821D-04 292.80 * * 2.7200D-05 295.20 * *-1.4811D-03 297.60 * *-1.2839D-04 300.00 * *-1.8928D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 5 = 4.9395D-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 48.522 0.000 51.478 232.800 0.000 0.000 44.682 0.000 55.318 235.200 0.000 0.000 40.968 0.000 59.032 237.600 0.000 0.000 36.081 0.000 63.919 240.000 0.000 0.000 33.102 0.000 66.898 242.400 0.000 0.000 29.135 0.000 70.865 244.800 0.000 0.000 27.376 0.000 72.624 247.200 0.000 0.000 24.941 0.000 75.059 249.600 0.000 0.000 23.800 0.000 76.200 252.000 0.000 0.000 21.948 0.000 78.052 254.400 0.000 0.000 21.363 0.000 78.637 256.800 0.000 0.000 20.211 0.000 79.789 259.200 0.000 0.000 19.917 0.000 80.083 261.600 0.000 0.000 19.887 0.000 80.113 264.000 0.000 0.000 19.247 0.000 80.753 266.400 0.000 0.000 18.976 0.000 81.024 268.800 0.000 0.000 20.207 0.000 79.793 271.200 0.000 0.000 18.500 0.000 81.500 273.600 0.000 0.000 19.364 0.000 80.636 276.000 0.000 0.000 24.249 0.000 75.751 278.400 0.000 0.000 27.009 0.000 72.991 280.800 0.000 0.000 28.086 0.000 71.914 283.200 0.000 0.000 30.735 0.000 69.265 285.600 0.000 0.000 31.050 0.000 68.950 288.000 0.000 0.000 28.185 0.000 71.815 290.400 0.000 0.000 37.069 0.000 62.931 292.800 0.000 0.000 28.600 0.000 71.400 295.200 0.000 0.000 36.730 0.000 63.270 297.600 0.000 0.000 31.084 0.000 68.916 300.000 0.000 0.000 29.762 0.000 70.238 1 COMPARISON SPECTRA NUMBER 6 RESIDUAL 230.40 ** S * 2.2735D-04 232.80 **S *-9.0582D-04 235.20 *S *-3.0693D-04 237.60 *S *-1.0055D-03 240.00 *S *-3.9468D-04 242.40 *S + + + + + + + + + *-3.2621D-04 244.80 *S * 3.2290D-04 247.20 *S *-7.4681D-04 249.60 *1S *-1.3382D-04 252.00 *1S *-3.9197D-04 254.40 *1S *-7.2985D-04 256.80 * 1S *-1.2510D-03 259.20 * 1S *-2.8492D-04 261.60 *L1S *-2.5532D-04 264.00 *L 1S *-5.5651D-04 266.40 *L 1S + + + + + + + + + *-2.7286D-04 268.80 * 1S *-6.2806D-04 271.20 *L 1S *-7.8611D-04 273.60 *1S *-9.5734D-04 276.00 *S * 8.0282D-04 278.40 * * 1.0333D-04 280.80 * *-2.0967D-04 283.20 * * 2.5040D-04 285.60 * * 3.7454D-04 288.00 * *-2.8778D-04 290.40 * + + + + + + + + + * 6.6553D-04 292.80 * *-1.0014D-03 295.20 * * 7.4300D-04 297.60 * * 8.7936D-04 300.00 * * 8.2117D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 6 = 6.4489D-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 57.671 0.000 42.329 232.800 0.000 0.000 53.864 0.000 46.136 235.200 0.000 0.000 50.078 0.000 49.922 237.600 0.000 0.000 44.931 0.000 55.069 240.000 0.000 0.000 41.698 0.000 58.302 242.400 0.000 0.000 37.276 0.000 62.724 244.800 0.000 0.000 35.269 0.000 64.731 247.200 0.000 0.000 32.446 0.000 67.554 249.600 0.000 0.000 31.104 0.000 68.896 252.000 0.000 0.000 28.899 0.000 71.101 254.400 0.000 0.000 28.196 0.000 71.804 256.800 0.000 0.000 26.801 0.000 73.199 259.200 0.000 0.000 26.443 0.000 73.557 261.600 0.000 0.000 26.407 0.000 73.593 264.000 0.000 0.000 25.623 0.000 74.377 266.400 0.000 0.000 25.291 0.000 74.709 268.800 0.000 0.000 26.796 0.000 73.204 271.200 0.000 0.000 24.704 0.000 75.296 273.600 0.000 0.000 25.767 0.000 74.233 276.000 0.000 0.000 31.634 0.000 68.366 278.400 0.000 0.000 34.847 0.000 65.153 280.800 0.000 0.000 36.083 0.000 63.917 283.200 0.000 0.000 39.076 0.000 60.924 285.600 0.000 0.000 39.427 0.000 60.573 288.000 0.000 0.000 36.196 0.000 63.804 290.400 0.000 0.000 45.987 0.000 54.013 292.800 0.000 0.000 36.668 0.000 63.332 295.200 0.000 0.000 45.626 0.000 54.374 297.600 0.000 0.000 39.465 0.000 60.535 300.000 0.000 0.000 37.983 0.000 62.017 1 COMPARISON SPECTRA NUMBER 7 RESIDUAL 230.40 ** S *-1.8736D-03 232.80 **S *-1.8823D-04 235.20 *LS *-1.3021D-03 237.60 *S *-5.4757D-04 240.00 *S *-5.9698D-04 242.40 *S + + + + + + + + + *-1.1456D-04 244.80 *S *-5.8343D-04 247.20 *S *-3.3418D-04 249.60 *1S *-4.1636D-05 252.00 *1S *-1.0876D-03 254.40 *1S *-1.1722D-04 256.80 * 1S *-6.2590D-04 259.20 *L1S *-3.6945D-04 261.60 *L1S *-6.5250D-04 264.00 *L 1S *-4.7247D-04 266.40 *L1 S + + + + + + + + + *-1.9878D-04 268.80 * 1S * 2.9335D-04 271.20 *L 1S *-9.3151D-04 273.60 *1S *-9.7360D-04 276.00 *S * 5.0570D-04 278.40 * *-9.9958D-04 280.80 * * 6.2199D-04 283.20 * *-6.9322D-04 285.60 * *-2.3513D-04 288.00 * *-3.2421D-04 290.40 * + + + + + + + + + *-1.9892D-04 292.80 * *-1.3987D-04 295.20 * * 9.3363D-04 297.60 * * 7.2005D-04 300.00 * * 3.8888D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 7 = 7.0498D-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 60.893 0.000 39.107 232.800 0.000 0.000 57.161 0.000 42.839 235.200 0.000 0.000 53.411 0.000 46.589 237.600 0.000 0.000 48.253 0.000 51.747 240.000 0.000 0.000 44.977 0.000 55.023 242.400 0.000 0.000 40.447 0.000 59.553 244.800 0.000 0.000 38.375 0.000 61.625 247.200 0.000 0.000 35.439 0.000 64.561 249.600 0.000 0.000 34.036 0.000 65.964 252.000 0.000 0.000 31.719 0.000 68.281 254.400 0.000 0.000 30.976 0.000 69.024 256.800 0.000 0.000 29.500 0.000 70.500 259.200 0.000 0.000 29.121 0.000 70.879 261.600 0.000 0.000 29.083 0.000 70.917 264.000 0.000 0.000 28.250 0.000 71.750 266.400 0.000 0.000 27.897 0.000 72.103 268.800 0.000 0.000 29.495 0.000 70.505 271.200 0.000 0.000 27.271 0.000 72.729 273.600 0.000 0.000 28.403 0.000 71.597 276.000 0.000 0.000 34.590 0.000 65.410 278.400 0.000 0.000 37.937 0.000 62.063 280.800 0.000 0.000 39.216 0.000 60.784 283.200 0.000 0.000 42.298 0.000 57.702 285.600 0.000 0.000 42.658 0.000 57.342 288.000 0.000 0.000 39.333 0.000 60.667 290.400 0.000 0.000 49.317 0.000 50.683 292.800 0.000 0.000 39.821 0.000 60.179 295.200 0.000 0.000 48.953 0.000 51.047 297.600 0.000 0.000 42.696 0.000 57.304 300.000 0.000 0.000 41.176 0.000 58.824 1 COMPARISON SPECTRA NUMBER 8 RESIDUAL 230.40 *1LS *-1.4456D-03 232.80 **S *-1.5257D-03 235.20 *LS *-2.3519D-04 237.60 *S *-1.5062D-03 240.00 *S *-2.5756D-04 242.40 *S + + + + + + + + + *-6.7292D-04 244.80 *S *-1.2224D-04 247.20 *S *-7.4021D-04 249.60 *1S *-2.9171D-04 252.00 *1S * 3.2246D-04 254.40 *1S *-5.8149D-04 256.80 *L1S *-1.0487D-03 259.20 *L1S *-1.2749D-04 261.60 *L1S *-1.0359D-03 264.00 *L 1S * 2.0664D-04 266.40 *L1 S + + + + + + + + + *-5.8993D-04 268.80 *L1S *-4.4116D-04 271.20 *L 1S *-5.5516D-04 273.60 *1S * 5.7937D-04 276.00 *S *-1.8627D-03 278.40 * *-4.1149D-05 280.80 * *-9.2504D-04 283.20 * * 4.5800D-04 285.60 * *-7.0688D-04 288.00 * *-4.6139D-04 290.40 * + + + + + + + + + *-6.0274D-04 292.80 * *-1.4301D-03 295.20 * *-7.0587D-04 297.60 * *-2.4102D-05 300.00 * * 6.1012D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 8 = 8.3661D-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 63.864 0.000 36.136 232.800 0.000 0.000 60.230 0.000 39.770 235.200 0.000 0.000 56.545 0.000 43.455 237.600 0.000 0.000 51.418 0.000 48.582 240.000 0.000 0.000 48.126 0.000 51.874 242.400 0.000 0.000 43.531 0.000 56.469 244.800 0.000 0.000 41.410 0.000 58.590 247.200 0.000 0.000 38.387 0.000 61.613 249.600 0.000 0.000 36.934 0.000 63.066 252.000 0.000 0.000 34.523 0.000 65.477 254.400 0.000 0.000 33.747 0.000 66.253 256.800 0.000 0.000 32.201 0.000 67.799 259.200 0.000 0.000 31.802 0.000 68.198 261.600 0.000 0.000 31.762 0.000 68.238 264.000 0.000 0.000 30.886 0.000 69.114 266.400 0.000 0.000 30.514 0.000 69.486 268.800 0.000 0.000 32.196 0.000 67.804 271.200 0.000 0.000 29.854 0.000 70.146 273.600 0.000 0.000 31.047 0.000 68.953 276.000 0.000 0.000 37.509 0.000 62.491 278.400 0.000 0.000 40.961 0.000 59.039 280.800 0.000 0.000 42.273 0.000 57.727 283.200 0.000 0.000 45.415 0.000 54.585 285.600 0.000 0.000 45.780 0.000 54.220 288.000 0.000 0.000 42.392 0.000 57.608 290.400 0.000 0.000 52.481 0.000 47.519 292.800 0.000 0.000 42.891 0.000 57.109 295.200 0.000 0.000 52.118 0.000 47.882 297.600 0.000 0.000 45.820 0.000 54.180 300.000 0.000 0.000 44.274 0.000 55.726 1 COMPARISON SPECTRA NUMBER 9 RESIDUAL 230.40 *1LS *-2.1423D-03 232.80 *LS *-1.3482D-03 235.20 *LS *-2.0337D-03 237.60 *S *-2.6595D-04 240.00 *S *-1.2061D-03 242.40 *S + + + + + + + + + * 5.5315D-04 244.80 *S *-5.2160D-04 247.20 *S *-4.7831D-06 249.60 *1S *-5.8583D-04 252.00 *1S *-3.0992D-04 254.40 **S * 6.7205D-05 256.80 *L1S *-3.2845D-04 259.20 *L1S *-5.5271D-04 261.60 *L1S *-5.5552D-05 264.00 *L 1S *-5.7620D-04 266.40 *L1 S + + + + + + + + + * 1.8107D-04 268.80 *L1S *-4.2130D-04 271.20 *L 1S *-3.2633D-04 273.60 *1S *-1.3185D-04 276.00 *S * 1.0179D-03 278.40 * * 7.4275D-04 280.80 * *-7.3483D-05 283.20 * *-2.1476D-05 285.60 * *-8.8694D-05 288.00 * * 4.3817D-04 290.40 * + + + + + + + + + *-2.0050D-04 292.80 * * 3.4147D-04 295.20 * *-1.5992D-03 297.60 * *-1.1782D-03 300.00 * *-6.1083D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 9 = 8.3958D-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 66.732 0.000 33.268 232.800 0.000 0.000 63.221 0.000 36.779 235.200 0.000 0.000 59.627 0.000 40.373 237.600 0.000 0.000 54.572 0.000 45.428 240.000 0.000 0.000 51.291 0.000 48.709 242.400 0.000 0.000 46.666 0.000 53.334 244.800 0.000 0.000 44.512 0.000 55.488 247.200 0.000 0.000 41.423 0.000 58.577 249.600 0.000 0.000 39.929 0.000 60.071 252.000 0.000 0.000 37.438 0.000 62.562 254.400 0.000 0.000 36.634 0.000 63.366 256.800 0.000 0.000 35.025 0.000 64.975 259.200 0.000 0.000 34.609 0.000 65.391 261.600 0.000 0.000 34.568 0.000 65.432 264.000 0.000 0.000 33.653 0.000 66.347 266.400 0.000 0.000 33.263 0.000 66.737 268.800 0.000 0.000 35.020 0.000 64.980 271.200 0.000 0.000 32.572 0.000 67.428 273.600 0.000 0.000 33.821 0.000 66.179 276.000 0.000 0.000 40.521 0.000 59.479 278.400 0.000 0.000 44.055 0.000 55.945 280.800 0.000 0.000 45.389 0.000 54.611 283.200 0.000 0.000 48.568 0.000 51.432 285.600 0.000 0.000 48.937 0.000 51.063 288.000 0.000 0.000 45.511 0.000 54.489 290.400 0.000 0.000 55.626 0.000 44.374 292.800 0.000 0.000 46.017 0.000 53.983 295.200 0.000 0.000 55.266 0.000 44.734 297.600 0.000 0.000 48.976 0.000 51.024 300.000 0.000 0.000 47.417 0.000 52.583 1 COMPARISON SPECTRA NUMBER 10 RESIDUAL 230.40 *1LS *-1.6135D-03 232.80 *LS *-6.2007D-04 235.20 *LS * 1.2625D-05 237.60 **E *-8.4497D-04 240.00 *S *-5.7641D-04 242.40 *S + + + + + + + + + *-2.6296D-04 244.80 *S * 7.0552D-04 247.20 *S *-8.2899D-05 249.60 *1S *-1.8189D-04 252.00 **S *-2.5733D-04 254.40 **S *-2.1016D-04 256.80 ** S * 1.7875D-04 259.20 *L1S *-4.8056D-04 261.60 *L1S * 3.3285D-04 264.00 *L1 S *-1.0684D-03 266.40 *L1TE + + + + + + + + + *-8.7384D-04 268.80 ** S *-1.0366D-03 271.20 *L1 S *-5.6666D-04 273.60 **S *-1.0421D-03 276.00 *S *-1.0169D-03 278.40 * * 3.8277D-04 280.80 * *-1.5478D-03 283.20 * *-7.1662D-05 285.60 * * 2.8129D-04 288.00 * *-6.4671D-04 290.40 * + + + + + + + + + * 4.5866D-04 292.80 * * 9.5716D-04 295.20 * * 5.2506D-04 297.60 * * 1.4650D-04 300.00 * * 5.3604D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 10 = 7.1961D-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 72.789 0.000 27.211 232.800 0.000 0.000 69.626 0.000 30.374 235.200 0.000 0.000 66.324 0.000 33.676 237.600 0.000 0.000 61.567 0.000 38.433 240.000 0.000 0.000 58.407 0.000 41.593 242.400 0.000 0.000 53.849 0.000 46.151 244.800 0.000 0.000 51.685 0.000 48.315 247.200 0.000 0.000 48.534 0.000 51.466 249.600 0.000 0.000 46.989 0.000 53.011 252.000 0.000 0.000 44.383 0.000 55.617 254.400 0.000 0.000 43.533 0.000 56.467 256.800 0.000 0.000 41.822 0.000 58.178 259.200 0.000 0.000 41.376 0.000 58.624 261.600 0.000 0.000 41.332 0.000 58.668 264.000 0.000 0.000 40.348 0.000 59.652 266.400 0.000 0.000 39.928 0.000 60.072 268.800 0.000 0.000 41.816 0.000 58.184 271.200 0.000 0.000 39.179 0.000 60.821 273.600 0.000 0.000 40.529 0.000 59.471 276.000 0.000 0.000 47.602 0.000 52.398 278.400 0.000 0.000 51.222 0.000 48.778 280.800 0.000 0.000 52.570 0.000 47.430 283.200 0.000 0.000 55.738 0.000 44.262 285.600 0.000 0.000 56.101 0.000 43.899 288.000 0.000 0.000 52.692 0.000 47.308 290.400 0.000 0.000 62.570 0.000 37.430 292.800 0.000 0.000 53.200 0.000 46.800 295.200 0.000 0.000 62.228 0.000 37.772 297.600 0.000 0.000 56.140 0.000 43.860 300.000 0.000 0.000 54.597 0.000 45.403 1 COMPARISON SPECTRA NUMBER 11 RESIDUAL 230.40 * *E *-7.3615D-04 232.80 * S * 5.2114D-04 235.20 *LS *-4.7755D-04 237.60 *LS * 4.5272D-04 240.00 *S *-5.9569D-05 242.40 *S + + + + + + + + + * 2.1219D-04 244.80 *S *-4.3982D-04 247.20 *S * 3.7318D-04 249.60 *LS *-4.1296D-04 252.00 **S * 1.4288D-04 254.40 **S *-1.3445D-03 256.80 ** S *-1.2291D-03 259.20 ** S *-1.0945D-03 261.60 ** S *-6.8100D-04 264.00 * * S *-1.1386D-03 266.40 *L1S + + + + + + + + + *-1.2605D-03 268.80 ** S *-8.1200D-04 271.20 *L1 S *-5.0249D-04 273.60 **S *-5.6069D-04 276.00 *S *-4.3666D-05 278.40 * * 3.5189D-04 280.80 * * 4.5929D-04 283.20 * *-1.4636D-04 285.60 * * 3.4580D-04 288.00 * *-7.7986D-04 290.40 * + + + + + + + + + * 1.7741D-04 292.80 * *-9.9815D-04 295.20 * * 5.8570D-04 297.60 * * 6.3027D-05 300.00 * * 1.2735D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 11 = 7.1902D-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 77.628 0.000 22.372 232.800 0.000 0.000 74.833 0.000 25.167 235.200 0.000 0.000 71.869 0.000 28.131 237.600 0.000 0.000 67.511 0.000 32.489 240.000 0.000 0.000 64.558 0.000 35.442 242.400 0.000 0.000 60.215 0.000 39.785 244.800 0.000 0.000 58.118 0.000 41.882 247.200 0.000 0.000 55.021 0.000 44.979 249.600 0.000 0.000 53.484 0.000 46.516 252.000 0.000 0.000 50.864 0.000 49.136 254.400 0.000 0.000 50.002 0.000 49.998 256.800 0.000 0.000 48.253 0.000 51.747 259.200 0.000 0.000 47.796 0.000 52.204 261.600 0.000 0.000 47.750 0.000 52.250 264.000 0.000 0.000 46.735 0.000 53.265 266.400 0.000 0.000 46.300 0.000 53.700 268.800 0.000 0.000 48.247 0.000 51.753 271.200 0.000 0.000 45.522 0.000 54.478 273.600 0.000 0.000 46.922 0.000 53.078 276.000 0.000 0.000 54.096 0.000 45.904 278.400 0.000 0.000 57.666 0.000 42.334 280.800 0.000 0.000 58.978 0.000 41.022 283.200 0.000 0.000 62.028 0.000 37.972 285.600 0.000 0.000 62.374 0.000 37.626 288.000 0.000 0.000 59.097 0.000 40.903 290.400 0.000 0.000 68.438 0.000 31.562 292.800 0.000 0.000 59.589 0.000 40.411 295.200 0.000 0.000 68.123 0.000 31.877 297.600 0.000 0.000 62.412 0.000 37.588 300.000 0.000 0.000 60.935 0.000 39.065 1 COMPARISON SPECTRA NUMBER 12 RESIDUAL 230.40 * LS *-1.1787D-04 232.80 * LS *-8.8564D-05 235.20 *LS *-2.2920D-05 237.60 *LS *-6.5663D-04 240.00 *S * 3.2778D-04 242.40 *S + + + + + + + + + * 5.7381D-04 244.80 *S *-1.3600D-05 247.20 *S *-5.9971D-04 249.60 *LS *-5.2774D-05 252.00 **S *-7.7311D-05 254.40 **S * 3.7318D-04 256.80 ** S *-4.0429D-04 259.20 ** S *-6.0402D-04 261.60 ** S *-5.7211D-04 264.00 * * S *-3.3582D-04 266.40 ** S + + + + + + + + + *-5.5726D-04 268.80 ** S *-1.9079D-04 271.20 * * S *-3.6301D-04 273.60 **S *-7.4499D-04 276.00 *S *-4.6056D-05 278.40 * * 7.7488D-04 280.80 * * 1.1850D-03 283.20 * * 5.9807D-04 285.60 * * 8.0440D-04 288.00 * * 1.9318D-04 290.40 * + + + + + + + + + *-2.9430D-04 292.80 * * 9.5633D-04 295.20 * * 3.1171D-05 297.60 * *-1.2288D-04 300.00 * * 6.3791D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 12 = 5.2104D-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 81.232 0.000 18.768 232.800 0.000 0.000 78.764 0.000 21.236 235.200 0.000 0.000 76.115 0.000 23.885 237.600 0.000 0.000 72.161 0.000 27.839 240.000 0.000 0.000 69.439 0.000 30.561 242.400 0.000 0.000 65.373 0.000 34.627 244.800 0.000 0.000 63.383 0.000 36.617 247.200 0.000 0.000 60.410 0.000 39.590 249.600 0.000 0.000 58.920 0.000 41.080 252.000 0.000 0.000 56.356 0.000 43.644 254.400 0.000 0.000 55.506 0.000 44.494 256.800 0.000 0.000 53.771 0.000 46.229 259.200 0.000 0.000 53.315 0.000 46.685 261.600 0.000 0.000 53.270 0.000 46.730 264.000 0.000 0.000 52.255 0.000 47.745 266.400 0.000 0.000 51.818 0.000 48.182 268.800 0.000 0.000 53.766 0.000 46.234 271.200 0.000 0.000 51.036 0.000 48.964 273.600 0.000 0.000 52.443 0.000 47.557 276.000 0.000 0.000 59.514 0.000 40.486 278.400 0.000 0.000 62.952 0.000 37.048 280.800 0.000 0.000 64.201 0.000 35.799 283.200 0.000 0.000 67.080 0.000 32.920 285.600 0.000 0.000 67.404 0.000 32.596 288.000 0.000 0.000 64.314 0.000 35.686 290.400 0.000 0.000 73.008 0.000 26.992 292.800 0.000 0.000 64.781 0.000 35.219 295.200 0.000 0.000 72.720 0.000 27.280 297.600 0.000 0.000 67.439 0.000 32.561 300.000 0.000 0.000 66.053 0.000 33.947 1 COMPARISON SPECTRA NUMBER 13 RESIDUAL 230.40 * LS * 1.1474D-03 232.80 * LS *-1.2883D-03 235.20 * S * 2.7457D-04 237.60 *LS *-1.1225D-03 240.00 *S * 1.7061D-05 242.40 *S + + + + + + + + + *-1.6005D-03 244.80 *S *-2.5629D-04 247.20 **E *-1.4855D-03 249.60 *LS *-4.2051D-04 252.00 *LS *-1.1540D-03 254.40 *LS *-9.7238D-04 256.80 ** S *-2.4095D-03 259.20 ** S *-1.7045D-03 261.60 *1LS *-1.5425D-03 264.00 *1L S *-1.9876D-03 266.40 *1LS + + + + + + + + + *-2.4205D-03 268.80 ** S *-7.0074D-04 271.20 *1L S *-2.3911D-03 273.60 *LS *-1.7006D-03 276.00 *S * 5.9747D-04 278.40 * *-7.7183D-04 280.80 * * 2.3185D-04 283.20 * * 4.7387D-04 285.60 * *-1.1573D-03 288.00 * * 9.5039D-04 290.40 * + + + + + + + + + *-2.1668D-04 292.80 * * 1.1701D-04 295.20 * * 7.0055D-04 297.60 * * 1.0316D-03 300.00 * *-1.3529D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 13 = 1.2935D-03 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 85.320 0.000 14.680 232.800 0.000 0.000 83.279 0.000 16.721 235.200 0.000 0.000 81.057 0.000 18.943 237.600 0.000 0.000 77.681 0.000 22.319 240.000 0.000 0.000 75.315 0.000 24.685 242.400 0.000 0.000 71.712 0.000 28.288 244.800 0.000 0.000 69.918 0.000 30.082 247.200 0.000 0.000 67.201 0.000 32.799 249.600 0.000 0.000 65.822 0.000 34.178 252.000 0.000 0.000 63.422 0.000 36.578 254.400 0.000 0.000 62.618 0.000 37.382 256.800 0.000 0.000 60.966 0.000 39.034 259.200 0.000 0.000 60.529 0.000 39.471 261.600 0.000 0.000 60.485 0.000 39.515 264.000 0.000 0.000 59.507 0.000 40.493 266.400 0.000 0.000 59.085 0.000 40.915 268.800 0.000 0.000 60.960 0.000 39.040 271.200 0.000 0.000 58.326 0.000 41.674 273.600 0.000 0.000 59.689 0.000 40.311 276.000 0.000 0.000 66.374 0.000 33.626 278.400 0.000 0.000 69.527 0.000 30.473 280.800 0.000 0.000 70.658 0.000 29.342 283.200 0.000 0.000 73.234 0.000 26.766 285.600 0.000 0.000 73.522 0.000 26.478 288.000 0.000 0.000 70.760 0.000 29.240 290.400 0.000 0.000 78.411 0.000 21.589 292.800 0.000 0.000 71.180 0.000 28.820 295.200 0.000 0.000 78.163 0.000 21.837 297.600 0.000 0.000 73.552 0.000 26.448 300.000 0.000 0.000 72.320 0.000 27.680 1 COMPARISON SPECTRA NUMBER 14 RESIDUAL 230.40 * S * 9.2298D-04 232.80 * LS * 6.5178D-04 235.20 * S *-5.6187D-04 237.60 *LS *-6.4556D-04 240.00 **E *-7.7742D-04 242.40 *S + + + + + + + + + * 8.6147D-04 244.80 *S *-3.9017D-05 247.20 *S * 4.1149D-04 249.60 *LS * 1.9901D-04 252.00 *LS *-4.3039D-04 254.40 *LS *-5.0165D-04 256.80 *1LS * 9.8270D-05 259.20 *1LS *-6.7082D-05 261.60 *1LS *-5.8995D-04 264.00 *1L S *-9.3680D-04 266.40 *1LS + + + + + + + + + *-1.5990D-04 268.80 **TE *-4.4539D-04 271.20 *1L S *-5.1859D-04 273.60 *LS * 1.1812D-04 276.00 *S * 6.3349D-04 278.40 * *-1.1704D-04 280.80 * * 1.6360D-04 283.20 * *-9.4272D-04 285.60 * * 5.1394D-04 288.00 * * 3.2740D-04 290.40 * + + + + + + + + + *-3.9561D-04 292.80 * *-8.0951D-04 295.20 * * 8.2817D-04 297.60 * *-5.3579D-04 300.00 * *-1.4792D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 14 = 6.2765D-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 87.829 0.000 12.171 232.800 0.000 0.000 86.080 0.000 13.920 235.200 0.000 0.000 84.160 0.000 15.840 237.600 0.000 0.000 81.209 0.000 18.791 240.000 0.000 0.000 79.116 0.000 20.884 242.400 0.000 0.000 75.890 0.000 24.110 244.800 0.000 0.000 74.266 0.000 25.734 247.200 0.000 0.000 71.783 0.000 28.217 249.600 0.000 0.000 70.513 0.000 29.487 252.000 0.000 0.000 68.283 0.000 31.717 254.400 0.000 0.000 67.531 0.000 32.469 256.800 0.000 0.000 65.978 0.000 34.022 259.200 0.000 0.000 65.565 0.000 34.435 261.600 0.000 0.000 65.524 0.000 34.476 264.000 0.000 0.000 64.598 0.000 35.402 266.400 0.000 0.000 64.197 0.000 35.803 268.800 0.000 0.000 65.973 0.000 34.027 271.200 0.000 0.000 63.474 0.000 36.526 273.600 0.000 0.000 64.770 0.000 35.230 276.000 0.000 0.000 71.022 0.000 28.978 278.400 0.000 0.000 73.910 0.000 26.090 280.800 0.000 0.000 74.938 0.000 25.062 283.200 0.000 0.000 77.258 0.000 22.742 285.600 0.000 0.000 77.516 0.000 22.484 288.000 0.000 0.000 75.029 0.000 24.971 290.400 0.000 0.000 81.850 0.000 18.150 292.800 0.000 0.000 75.410 0.000 24.590 295.200 0.000 0.000 81.633 0.000 18.367 297.600 0.000 0.000 77.544 0.000 22.456 300.000 0.000 0.000 76.437 0.000 23.563 1 COMPARISON SPECTRA NUMBER 15 RESIDUAL 230.40 * S *-4.3829D-05 232.80 * S * 1.7963D-03 235.20 * S * 3.9902D-04 237.60 *LS * 1.2180D-03 240.00 **T * 5.7286D-04 242.40 *S + + + + + + + + + * 1.0083D-03 244.80 *S *-8.0458D-04 247.20 *S * 6.2904D-04 249.60 *LS *-1.5676D-04 252.00 *LS * 3.0286D-04 254.40 *LS *-3.3458D-04 256.80 * LS * 8.9383D-04 259.20 * LS * 8.0646D-05 261.60 *1LS * 1.0663D-04 264.00 *1L S *-3.9504D-04 266.40 *1LS + + + + + + + + + * 2.2994D-04 268.80 * S *-3.6368D-04 271.20 *1L S * 9.8850D-05 273.60 *LS * 1.2702D-04 276.00 *S * 2.2818D-04 278.40 * * 2.6035D-04 280.80 * * 4.5019D-04 283.20 * * 3.5843D-04 285.60 * * 4.8467D-05 288.00 * * 6.0032D-05 290.40 * + + + + + + + + + *-2.5189D-04 292.80 * * 1.1271D-03 295.20 * * 9.6388D-04 297.60 * *-6.2202D-05 300.00 * *-1.4891D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 15 = 6.2746D-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 90.328 0.000 9.672 232.800 0.000 0.000 88.893 0.000 11.107 235.200 0.000 0.000 87.304 0.000 12.696 237.600 0.000 0.000 84.832 0.000 15.168 240.000 0.000 0.000 83.059 0.000 16.941 242.400 0.000 0.000 80.291 0.000 19.709 244.800 0.000 0.000 78.881 0.000 21.119 247.200 0.000 0.000 76.703 0.000 23.297 249.600 0.000 0.000 75.579 0.000 24.421 252.000 0.000 0.000 73.588 0.000 26.412 254.400 0.000 0.000 72.912 0.000 27.088 256.800 0.000 0.000 71.508 0.000 28.492 259.200 0.000 0.000 71.134 0.000 28.866 261.600 0.000 0.000 71.096 0.000 28.904 264.000 0.000 0.000 70.252 0.000 29.748 266.400 0.000 0.000 69.885 0.000 30.115 268.800 0.000 0.000 71.504 0.000 28.496 271.200 0.000 0.000 69.222 0.000 30.778 273.600 0.000 0.000 70.409 0.000 29.591 276.000 0.000 0.000 76.030 0.000 23.970 278.400 0.000 0.000 78.570 0.000 21.430 280.800 0.000 0.000 79.465 0.000 20.535 283.200 0.000 0.000 81.470 0.000 18.530 285.600 0.000 0.000 81.691 0.000 18.309 288.000 0.000 0.000 79.545 0.000 20.455 290.400 0.000 0.000 85.372 0.000 14.628 292.800 0.000 0.000 79.875 0.000 20.125 295.200 0.000 0.000 85.189 0.000 14.811 297.600 0.000 0.000 81.715 0.000 18.285 300.000 0.000 0.000 80.763 0.000 19.237 1 COMPARISON SPECTRA NUMBER 16 RESIDUAL 230.40 * *T * 1.5492D-03 232.80 * S * 9.2558D-04 235.20 * S * 5.0402D-04 237.60 * S * 7.6370D-04 240.00 *LS * 1.2540D-04 242.40 *S + + + + + + + + + * 4.1420D-04 244.80 *S *-6.1176D-05 247.20 *S * 7.0643D-04 249.60 *LS *-3.6027D-04 252.00 *LS * 3.0108D-05 254.40 * S * 1.0949D-04 256.80 * LS * 1.0642D-03 259.20 * LS * 5.6392D-04 261.60 * LS * 1.1193D-03 264.00 *1 LS * 5.1284D-04 266.40 * LS + + + + + + + + + * 8.8846D-04 268.80 * S * 7.1988D-04 271.20 *1 *T * 1.0812D-03 273.60 *LS * 6.1451D-04 276.00 *S * 3.8618D-04 278.40 * * 6.9475D-05 280.80 * *-6.8298D-04 283.20 * * 6.3319D-04 285.60 * *-8.7468D-05 288.00 * *-4.9890D-04 290.40 * + + + + + + + + + *-2.6727D-04 292.80 * *-1.4385D-03 295.20 * *-1.5597D-04 297.60 * * 4.3705D-04 300.00 * * 5.2128D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 16 = 7.1084D-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 92.407 0.000 7.593 232.800 0.000 0.000 91.251 0.000 8.749 235.200 0.000 0.000 89.961 0.000 10.039 237.600 0.000 0.000 87.935 0.000 12.065 240.000 0.000 0.000 86.466 0.000 13.534 242.400 0.000 0.000 84.149 0.000 15.851 244.800 0.000 0.000 82.956 0.000 17.044 247.200 0.000 0.000 81.099 0.000 18.901 249.600 0.000 0.000 80.131 0.000 19.869 252.000 0.000 0.000 78.406 0.000 21.594 254.400 0.000 0.000 77.816 0.000 22.184 256.800 0.000 0.000 76.584 0.000 23.416 259.200 0.000 0.000 76.254 0.000 23.746 261.600 0.000 0.000 76.221 0.000 23.779 264.000 0.000 0.000 75.475 0.000 24.525 266.400 0.000 0.000 75.150 0.000 24.850 268.800 0.000 0.000 76.580 0.000 23.420 271.200 0.000 0.000 74.560 0.000 25.440 273.600 0.000 0.000 75.614 0.000 24.386 276.000 0.000 0.000 80.520 0.000 19.480 278.400 0.000 0.000 82.693 0.000 17.307 280.800 0.000 0.000 83.452 0.000 16.548 283.200 0.000 0.000 85.140 0.000 14.860 285.600 0.000 0.000 85.326 0.000 14.674 288.000 0.000 0.000 83.519 0.000 16.481 290.400 0.000 0.000 88.380 0.000 11.620 292.800 0.000 0.000 83.798 0.000 16.202 295.200 0.000 0.000 88.229 0.000 11.771 297.600 0.000 0.000 85.346 0.000 14.654 300.000 0.000 0.000 84.547 0.000 15.453 1 COMPARISON SPECTRA NUMBER 17 RESIDUAL 230.40 * LS * 9.4820D-04 232.80 * S *-6.1500D-05 235.20 * S * 1.2481D-03 237.60 * S * 9.6428D-05 240.00 *LS * 8.2889D-04 242.40 *S + + + + + + + + + *-3.5360D-04 244.80 *S * 9.0080D-04 247.20 *S * 1.9503D-04 249.60 *LS * 1.3063D-03 252.00 *LS *-2.8553D-04 254.40 * S * 1.6974D-03 256.80 * LS * 7.8564D-04 259.20 * LS * 1.6393D-03 261.60 * LS * 3.2652D-04 264.00 * LS * 1.9223D-03 266.40 * LS + + + + + + + + + * 7.1196D-04 268.80 * S * 9.5523D-04 271.20 * S * 1.2358D-03 273.60 *LS * 9.0456D-04 276.00 *S * 5.1137D-05 278.40 * *-4.4702D-04 280.80 * *-7.7458D-04 283.20 * *-7.0524D-04 285.60 * *-5.2928D-04 288.00 * *-5.4296D-04 290.40 * + + + + + + + + + * 3.0222D-04 292.80 * *-1.1494D-04 295.20 * *-1.4676D-03 297.60 * *-4.3845D-04 300.00 * * 6.5626D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 17 = 9.1779D-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 94.726 0.000 5.274 232.800 0.000 0.000 93.899 0.000 6.101 235.200 0.000 0.000 92.969 0.000 7.031 237.600 0.000 0.000 91.494 0.000 8.506 240.000 0.000 0.000 90.411 0.000 9.589 242.400 0.000 0.000 88.680 0.000 11.320 244.800 0.000 0.000 87.779 0.000 12.221 247.200 0.000 0.000 86.361 0.000 13.639 249.600 0.000 0.000 85.615 0.000 14.385 252.000 0.000 0.000 84.272 0.000 15.728 254.400 0.000 0.000 83.809 0.000 16.191 256.800 0.000 0.000 82.837 0.000 17.163 259.200 0.000 0.000 82.575 0.000 17.425 261.600 0.000 0.000 82.549 0.000 17.451 264.000 0.000 0.000 81.954 0.000 18.046 266.400 0.000 0.000 81.694 0.000 18.306 268.800 0.000 0.000 82.834 0.000 17.166 271.200 0.000 0.000 81.221 0.000 18.779 273.600 0.000 0.000 82.065 0.000 17.935 276.000 0.000 0.000 85.915 0.000 14.085 278.400 0.000 0.000 87.579 0.000 12.421 280.800 0.000 0.000 88.154 0.000 11.846 283.200 0.000 0.000 89.424 0.000 10.576 285.600 0.000 0.000 89.562 0.000 10.438 288.000 0.000 0.000 88.205 0.000 11.795 290.400 0.000 0.000 91.819 0.000 8.181 292.800 0.000 0.000 88.416 0.000 11.584 295.200 0.000 0.000 91.709 0.000 8.291 297.600 0.000 0.000 89.577 0.000 10.423 300.000 0.000 0.000 88.979 0.000 11.021 1 COMPARISON SPECTRA NUMBER 18 RESIDUAL 230.40 * S *-9.0757D-04 232.80 * *E *-6.3997D-04 235.20 * LS *-3.0059D-04 237.60 * S * 9.7479D-04 240.00 * S * 1.4843D-04 242.40 **E + + + + + + + + + *-6.5894D-04 244.80 *S * 4.6080D-04 247.20 *S * 2.2129D-04 249.60 *LS * 1.3028D-04 252.00 * S * 1.6679D-03 254.40 * S * 6.3113D-04 256.80 * *T * 1.0814D-03 259.20 * LS * 8.0811D-04 261.60 * S * 1.4549D-03 264.00 * *T * 1.9167D-03 266.40 * S + + + + + + + + + * 2.0216D-03 268.80 * S * 1.1088D-03 271.20 * S * 1.6405D-03 273.60 * S * 9.9815D-04 276.00 *S *-8.5737D-04 278.40 * *-4.9991D-05 280.80 * * 7.3835D-04 283.20 * *-7.6679D-05 285.60 * * 3.8897D-04 288.00 * * 7.5642D-04 290.40 * + + + + + + + + + * 6.8382D-04 292.80 * * 1.0950D-03 295.20 * *-3.8991D-04 297.60 * *-1.6332D-04 300.00 * *-1.6414D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 18 = 9.5934D-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 96.561 0.000 3.439 232.800 0.000 0.000 96.009 0.000 3.991 235.200 0.000 0.000 95.385 0.000 4.615 237.600 0.000 0.000 94.386 0.000 5.614 240.000 0.000 0.000 93.646 0.000 6.354 242.400 0.000 0.000 92.450 0.000 7.550 244.800 0.000 0.000 91.822 0.000 8.178 247.200 0.000 0.000 90.823 0.000 9.177 249.600 0.000 0.000 90.294 0.000 9.706 252.000 0.000 0.000 89.334 0.000 10.666 254.400 0.000 0.000 89.001 0.000 10.999 256.800 0.000 0.000 88.297 0.000 11.703 259.200 0.000 0.000 88.106 0.000 11.894 261.600 0.000 0.000 88.087 0.000 11.913 264.000 0.000 0.000 87.653 0.000 12.347 266.400 0.000 0.000 87.462 0.000 12.538 268.800 0.000 0.000 88.294 0.000 11.706 271.200 0.000 0.000 87.115 0.000 12.885 273.600 0.000 0.000 87.734 0.000 12.266 276.000 0.000 0.000 90.508 0.000 9.492 278.400 0.000 0.000 91.682 0.000 8.318 280.800 0.000 0.000 92.084 0.000 7.916 283.200 0.000 0.000 92.966 0.000 7.034 285.600 0.000 0.000 93.062 0.000 6.938 288.000 0.000 0.000 92.120 0.000 7.880 290.400 0.000 0.000 94.608 0.000 5.392 292.800 0.000 0.000 92.266 0.000 7.734 295.200 0.000 0.000 94.533 0.000 5.467 297.600 0.000 0.000 93.072 0.000 6.928 300.000 0.000 0.000 92.658 0.000 7.342