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 mETHOTREXÁT 25 S9 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)................... 5.5000 VARY VARY 2 rasa(1)H(2)................... 9.0000 VARY VARY 3 rasa(1)H(3)................... 12.5000 VARY VARY NUMBER OF METALS = 0 NUMBER OF LIGANDS = 1 NUMBER OF COMPLEXES = 3 NUMBER OF CONSTANT TO BE VARIED = 3 NUMBER OF SETS OF MOLAR ABSORPTIVITIES TO BE FOUND = 4 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 250.4 TO 399.2 AT 4.8 INTERVALS ABSORBANCE MATRIX FOR 17 SOLUTIONS AND 32 WAVELENGTHES SOLN. A B S O R B A N C E M E A S U R E D 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 1 0.4422 0.3088 0.2406 0.2542 0.3151 0.4042 0.4973 0.5810 0.6444 0.6933 0.7292 0.7534 0.7542 0.7231 0.6553 0.5677 0.4860 0.4290 0.3919 0.3530 0.3185 0.2867 0.2316 0.1494 0.0833 0.0516 0.0400 0.0356 0.0337 0.0316 0.0301 0.0286 2 0.4444 0.3118 0.2446 0.2578 0.3196 0.4085 0.5017 0.5830 0.6469 0.6946 0.7284 0.7513 0.7533 0.7191 0.6492 0.5624 0.4813 0.4259 0.3884 0.3522 0.3160 0.2857 0.2305 0.1488 0.0830 0.0519 0.0404 0.0356 0.0339 0.0322 0.0303 0.0288 3 0.4462 0.3145 0.2484 0.2620 0.3232 0.4116 0.5061 0.5885 0.6502 0.6973 0.7282 0.7518 0.7495 0.7145 0.6451 0.5571 0.4759 0.4210 0.3849 0.3477 0.3153 0.2839 0.2290 0.1489 0.0836 0.0521 0.0408 0.0363 0.0345 0.0326 0.0308 0.0294 4 0.4483 0.3194 0.2534 0.2677 0.3278 0.4176 0.5094 0.5920 0.6540 0.6978 0.7302 0.7478 0.7456 0.7089 0.6393 0.5516 0.4709 0.4167 0.3816 0.3467 0.3137 0.2827 0.2295 0.1488 0.0840 0.0532 0.0422 0.0377 0.0360 0.0337 0.0318 0.0302 5 0.4499 0.3243 0.2601 0.2744 0.3331 0.4226 0.5140 0.5936 0.6560 0.7004 0.7301 0.7493 0.7442 0.7031 0.6305 0.5444 0.4646 0.4093 0.3755 0.3423 0.3089 0.2802 0.2275 0.1493 0.0850 0.0547 0.0439 0.0394 0.0373 0.0352 0.0332 0.0313 6 0.4536 0.3303 0.2688 0.2809 0.3383 0.4256 0.5162 0.5971 0.6576 0.7017 0.7306 0.7462 0.7395 0.7000 0.6268 0.5392 0.4572 0.4043 0.3718 0.3375 0.3070 0.2781 0.2269 0.1492 0.0870 0.0574 0.0468 0.0421 0.0400 0.0375 0.0352 0.0328 7 0.4551 0.3380 0.2791 0.2897 0.3440 0.4294 0.5201 0.5986 0.6579 0.7001 0.7303 0.7439 0.7368 0.6950 0.6204 0.5322 0.4531 0.3995 0.3651 0.3333 0.3024 0.2755 0.2257 0.1498 0.0890 0.0602 0.0496 0.0452 0.0429 0.0402 0.0372 0.0344 8 0.4578 0.3475 0.2915 0.3007 0.3506 0.4336 0.5224 0.6010 0.6598 0.7025 0.7281 0.7445 0.7367 0.6917 0.6171 0.5268 0.4462 0.3933 0.3598 0.3279 0.3006 0.2727 0.2250 0.1512 0.0922 0.0644 0.0542 0.0498 0.0471 0.0440 0.0408 0.0373 9 0.4617 0.3573 0.3059 0.3132 0.3577 0.4360 0.5235 0.6014 0.6583 0.7007 0.7275 0.7414 0.7313 0.6887 0.6133 0.5213 0.4394 0.3834 0.3515 0.3208 0.2950 0.2691 0.2233 0.1525 0.0963 0.0696 0.0599 0.0553 0.0524 0.0486 0.0446 0.0403 10 0.4655 0.3725 0.3256 0.3289 0.3672 0.4423 0.5255 0.6007 0.6596 0.6979 0.7262 0.7396 0.7289 0.6840 0.6065 0.5144 0.4328 0.3765 0.3430 0.3126 0.2881 0.2641 0.2217 0.1548 0.1014 0.0765 0.0672 0.0626 0.0590 0.0548 0.0498 0.0446 11 0.4694 0.3828 0.3390 0.3404 0.3745 0.4453 0.5283 0.6012 0.6606 0.6976 0.7244 0.7387 0.7285 0.6827 0.6044 0.5096 0.4269 0.3696 0.3366 0.3080 0.2820 0.2616 0.2201 0.1571 0.1056 0.0820 0.0729 0.0681 0.0644 0.0594 0.0537 0.0479 12 0.4732 0.3964 0.3563 0.3549 0.3826 0.4488 0.5299 0.6031 0.6578 0.6978 0.7256 0.7389 0.7261 0.6805 0.6025 0.5070 0.4195 0.3631 0.3298 0.3018 0.2777 0.2572 0.2190 0.1589 0.1106 0.0883 0.0799 0.0751 0.0710 0.0653 0.0588 0.0520 13 0.4776 0.4106 0.3757 0.3707 0.3910 0.4533 0.5316 0.6041 0.6569 0.6965 0.7221 0.7370 0.7260 0.6792 0.5975 0.5018 0.4133 0.3561 0.3205 0.2944 0.2720 0.2537 0.2180 0.1618 0.1168 0.0956 0.0882 0.0830 0.0784 0.0720 0.0647 0.0566 14 0.4840 0.4309 0.4015 0.3924 0.4038 0.4588 0.5341 0.6052 0.6577 0.6948 0.7208 0.7360 0.7233 0.6760 0.5937 0.4962 0.4071 0.3437 0.3105 0.2849 0.2628 0.2483 0.2166 0.1655 0.1248 0.1064 0.0991 0.0939 0.0886 0.0812 0.0727 0.0632 15 0.4921 0.4538 0.4324 0.4182 0.4187 0.4667 0.5382 0.6059 0.6573 0.6956 0.7192 0.7356 0.7234 0.6734 0.5894 0.4888 0.3968 0.3326 0.2966 0.2720 0.2547 0.2419 0.2153 0.1702 0.1346 0.1185 0.1122 0.1068 0.1009 0.0922 0.0820 0.0708 16 0.5044 0.4894 0.4800 0.4571 0.4414 0.4764 0.5434 0.6082 0.6561 0.6922 0.7206 0.7329 0.7208 0.6729 0.5845 0.4798 0.3835 0.3159 0.2786 0.2552 0.2433 0.2326 0.2128 0.1776 0.1497 0.1374 0.1321 0.1267 0.1194 0.1087 0.0965 0.0829 17 0.5474 0.6264 0.6615 0.6058 0.5244 0.5138 0.5571 0.6087 0.6498 0.6826 0.7109 0.7263 0.7152 0.6598 0.5634 0.4422 0.3282 0.2451 0.2040 0.1877 0.1881 0.1951 0.2029 0.2057 0.2081 0.2104 0.2104 0.2037 0.1914 0.1736 0.1520 0.1283 TRACE= 6.080048 FOR SECOND MOMENT OF ABSORBANCE MATRIX (SQUARE MATRIX) OF N= 32 COLUMNS AND 17 ROWS I(RANK) EIGENVALUE SUM OF EIGENV. TRACE MINUS SUM OF E. DEGREE OF FR. RESID.STAND.DEV. 1 6.028112 6.028111 0.051936 31 0.040931 2 0.051455 6.079567 0.000481 30 0.004004 3 0.000472 6.080040 0.000009 29 0.000545 4 0.000002 6.080041 0.000007 28 0.000492 5 0.000001 6.080043 0.000005 27 0.000448 6 0.000001 6.080044 0.000005 26 0.000421 7 0.000001 6.080044 0.000004 25 0.000403 8 0.000001 6.080045 0.000004 24 0.000383 9 0.000000 6.080045 0.000003 23 0.000367 10 0.000000 6.080046 0.000003 22 0.000354 11 0.000000 6.080046 0.000002 21 0.000342 12 0.000000 6.080046 0.000002 20 0.000334 13 0.000000 6.080046 0.000002 19 0.000326 14 0.000000 6.080046 0.000002 18 0.000320 15 0.000000 6.080046 0.000002 17 0.000314 16 0.000000 6.080046 0.000002 16 0.000309 17 0.000000 6.080046 0.000001 15 0.000305 18 0.000000 6.080046 0.000001 14 0.000300 19 0.000000 6.080046 0.000001 13 0.000296 20 0.000000 6.080046 0.000001 12 0.000291 21 0.000000 6.080046 0.000001 11 0.000287 22 0.000000 6.080046 0.000001 10 0.000283 23 0.000000 6.080046 0.000001 9 0.000278 24 0.000000 6.080046 0.000001 8 0.000274 25 0.000000 6.080046 0.000001 7 0.000268 26 0.000000 6.080046 0.000000 6 0.000262 27 0.000000 6.080046 0.000000 5 0.000254 28 0.000000 6.080046 0.000000 4 0.000248 29 0.000000 6.080046 0.000000 3 0.000241 30 0.000000 6.080046 0.000000 2 0.000235 31 0.000000 6.080046 0.000000 1 0.000226 SEARCH OF FATAL ABSORBANCE VALUES AND FOLLOWING CORRECTIONS SOL. WAVELENGTH AND CORRECTION 4 12 0.002 8 21 -0.002 9 18 0.002 11 9 -0.002 TRACE= 6.080066 FOR SECOND MOMENT OF ABSORBANCE MATRIX (SQUARE MATRIX) OF N= 32 COLUMNS AND 17 ROWS I(RANK) EIGENVALUE SUM OF EIGENV. TRACE MINUS SUM OF E. DEGREE OF FR. RESID.STAND.DEV. 1 6.028131 6.028131 0.051935 31 0.040931 2 0.051456 6.079587 0.000479 30 0.003994 3 0.000471 6.080058 0.000008 29 0.000520 4 0.000002 6.080060 0.000006 28 0.000463 5 0.000001 6.080060 0.000005 27 0.000423 6 0.000001 6.080061 0.000004 26 0.000408 7 0.000000 6.080061 0.000004 25 0.000396 8 0.000000 6.080062 0.000004 24 0.000384 9 0.000000 6.080062 0.000003 23 0.000373 10 0.000000 6.080063 0.000003 22 0.000362 11 0.000000 6.080063 0.000003 21 0.000352 12 0.000000 6.080064 0.000002 20 0.000343 13 0.000000 6.080064 0.000002 19 0.000335 14 0.000000 6.080064 0.000002 18 0.000327 15 0.000000 6.080064 0.000002 17 0.000320 16 0.000000 6.080064 0.000002 16 0.000313 17 0.000000 6.080064 0.000001 15 0.000309 18 0.000000 6.080064 0.000001 14 0.000304 19 0.000000 6.080064 0.000001 13 0.000299 20 0.000000 6.080064 0.000001 12 0.000295 21 0.000000 6.080064 0.000001 11 0.000289 22 0.000000 6.080064 0.000001 10 0.000283 23 0.000000 6.080064 0.000001 9 0.000279 24 0.000000 6.080064 0.000001 8 0.000273 25 0.000000 6.080064 0.000001 7 0.000267 26 0.000000 6.080064 0.000000 6 0.000260 27 0.000000 6.080064 0.000000 5 0.000255 28 0.000000 6.080064 0.000000 4 0.000249 29 0.000000 6.080064 0.000000 3 0.000242 30 0.000000 6.080064 0.000000 2 0.000236 31 0.000000 6.080064 0.000000 1 0.000227 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 3.8000D-05 0.0000D-01 3.332 1.000 0.00 0.00 0.00 0.00 12.25********** 2 0.0000D-01 0.0000D-01 3.8000D-05 0.0000D-01 3.462 1.000 0.00 0.00 0.00 0.00 9.08********** 3 0.0000D-01 0.0000D-01 3.8000D-05 0.0000D-01 3.618 1.000 0.00 0.00 0.00 0.00 6.34********** 4 0.0000D-01 0.0000D-01 3.8000D-05 0.0000D-01 3.797 1.000 0.00 0.00 0.00 0.00 4.20********** 5 0.0000D-01 0.0000D-01 3.8000D-05 0.0000D-01 3.993 1.000 0.00 0.00 0.00 0.00 2.67********** 6 0.0000D-01 0.0000D-01 3.8000D-05 0.0000D-01 4.187 1.000 0.00 0.00 0.00 0.00 1.71********** 7 0.0000D-01 0.0000D-01 3.8000D-05 0.0000D-01 4.351 1.000 0.00 0.00 0.00 0.00 1.17********** 8 0.0000D-01 0.0000D-01 3.8000D-05 0.0000D-01 4.515 1.000 0.00 0.00 0.00 0.00 0.80********** 9 0.0000D-01 0.0000D-01 3.8000D-05 0.0000D-01 4.675 1.000 0.00 0.00 0.00 0.00 0.56********** 10 0.0000D-01 0.0000D-01 3.8000D-05 0.0000D-01 4.835 1.000 0.00 0.00 0.00 0.00 0.38********** 11 0.0000D-01 0.0000D-01 3.8000D-05 0.0000D-01 4.941 1.000 0.00 0.00 0.00 0.00 0.30********** 12 0.0000D-01 0.0000D-01 3.8000D-05 0.0000D-01 5.044 1.000 0.00 0.00 0.00 0.00 0.24********** 13 0.0000D-01 0.0000D-01 3.8000D-05 0.0000D-01 5.153 1.000 0.00 0.00 0.00 0.00 0.19********** 14 0.0000D-01 0.0000D-01 3.8000D-05 0.0000D-01 5.279 1.000 0.00 0.00 0.00 0.00 0.14********** 15 0.0000D-01 0.0000D-01 3.8000D-05 0.0000D-01 5.412 1.000 0.00 0.00 0.00 0.00 0.10********** 16 0.0000D-01 0.0000D-01 3.8000D-05 0.0000D-01 5.593 1.000 0.00 0.00 0.00 0.00 0.07********** 17 0.0000D-01 0.0000D-01 3.8000D-05 0.0000D-01 6.499 1.000 0.00 0.00 0.00 0.00 0.01********** INTERMEDIATE CALCULATIONS COEFFICIENT MATRIX CC = 0.147439D+00 -0.367259D-03 0.195731D-02 CC = -0.367259D-03 0.143557D-03 0.264117D-04 CC = 0.195731D-02 0.264117D-04 0.150621D-03 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.181472D-01 DE = 0.254965D-01 CK= 0.460467D-04 DE = 0.472922D-03 CK= 0.171177D-03 DE = 0.389607D-03 BC(INVERT) = 0.844805D+01 0.432042D+02 -0.117358D+03 BC(INVERT) = 0.432042D+02 0.741906D+04 -0.186238D+04 BC(INVERT) = -0.117358D+03 -0.186238D+04 0.849081D+04 OVERSHIFT, VARIABLE CONSTANT NO. 2 X(I)= 8.069E-01 OVERSHIFT, VARIABLE CONSTANT NO. 3 X(I)=-7.620E-01 CORRELATION MATRIX 0.100000D+01 0.172573D+00 0.100000D+01 -0.438187D+00 -0.234650D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA WITH THE INPUT#CONSTANTS IS 2.5295D-03 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 8.0363D-04 1 5.6352 0.0023 SHIFT= 0.1352 2 9.4034 0.0692 SHIFT= 0.4034 3 12.1190 0.0741 SHIFT= -0.3810 1 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.135010D+00 -0.481737D-02 0.231050D-03 CC = -0.481737D-02 0.433489D-03 -0.238713D-04 CC = 0.231050D-03 -0.238713D-04 0.362777D-05 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.694926D-04 DE = 0.193886D-01 CK= 0.142285D-03 DE = -0.172566D-03 CK= -0.730466D-05 DE = 0.191564D-04 BC(INVERT) = 0.123506D+02 0.147317D+03 0.182765D+03 BC(INVERT) = 0.147317D+03 0.537496D+04 0.259856D+05 BC(INVERT) = 0.182765D+03 0.259856D+05 0.435001D+06 OVERSHIFT, VARIABLE CONSTANT NO. 2 X(I)= 5.647E-01 OVERSHIFT, VARIABLE CONSTANT NO. 3 X(I)= 5.071E-01 CORRELATION MATRIX 0.100000D+01 0.571769D+00 0.100000D+01 0.788505D-01 0.537402D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 7.0949D-04 1 5.6540 0.0025 SHIFT= 0.0188 2 9.6858 0.0520 SHIFT= 0.2824 3 12.3725 0.4679 SHIFT= 0.2536 2 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.116760D+00 -0.693382D-02 0.306876D-03 CC = -0.693382D-02 0.774386D-03 -0.526755D-04 CC = 0.306876D-03 -0.526755D-04 0.683254D-05 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.732528D-03 DE = 0.166681D-01 CK= 0.133787D-03 DE = -0.412204D-03 CK= -0.704561D-05 DE = 0.138771D-04 BC(INVERT) = 0.215894D+02 0.267781D+03 0.109480D+04 BC(INVERT) = 0.267781D+03 0.603669D+04 0.345128D+05 BC(INVERT) = 0.109480D+04 0.345128D+05 0.363264D+06 EXTREME OVERSHIFT, VARIABLE CONSTANT NO. 3 X(I)= 1.256E+00 CORRELATION MATRIX 0.100000D+01 0.741755D+00 0.100000D+01 0.390934D+00 0.737004D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 6.6691D-04 1 5.6663 0.0031 SHIFT= 0.0123 2 10.0541 0.0518 SHIFT= 0.3683 3 12.8725 0.4020 SHIFT= 0.5000 3 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.891140D-01 -0.922052D-02 0.629217D-03 CC = -0.922052D-02 0.138273D-02 -0.155632D-03 CC = 0.629217D-03 -0.155632D-03 0.319828D-04 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.776652D-03 DE = 0.130354D-01 CK= -0.101606D-03 DE = -0.696518D-03 CK= 0.132045D-04 DE = 0.256965D-04 BC(INVERT) = 0.621595D+02 0.612114D+03 0.175572D+04 BC(INVERT) = 0.612114D+03 0.762674D+04 0.250702D+05 BC(INVERT) = 0.175572D+04 0.250702D+05 0.118720D+06 CORRELATION MATRIX 0.100000D+01 0.889015D+00 0.100000D+01 0.646309D+00 0.833155D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 6.5128D-04 1 5.6755 0.0051 SHIFT= 0.0093 2 10.0856 0.0569 SHIFT= 0.0315 3 13.2565 0.2244 SHIFT= 0.3839 4 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.830024D-01 -0.927371D-02 0.112027D-02 CC = -0.927371D-02 0.153543D-02 -0.314473D-03 CC = 0.112027D-02 -0.314473D-03 0.104598D-03 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.760402D-04 DE = 0.121855D-01 CK= 0.207545D-04 DE = -0.775424D-03 CK= -0.744493D-05 DE = 0.358650D-04 BC(INVERT) = 0.841179D+02 0.842029D+03 0.163063D+04 BC(INVERT) = 0.842029D+03 0.101238D+05 0.214188D+05 BC(INVERT) = 0.163063D+04 0.214188D+05 0.564916D+05 CORRELATION MATRIX 0.100000D+01 0.912454D+00 0.100000D+01 0.748032D+00 0.895637D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 6.5029D-04 1 5.6745 0.0060 SHIFT= -0.0011 2 10.0722 0.0654 SHIFT= -0.0134 3 13.1565 0.1546 SHIFT= -0.1000 5 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.851785D-01 -0.930977D-02 0.970212D-03 CC = -0.930977D-02 0.149834D-02 -0.264547D-03 CC = 0.970212D-03 -0.264547D-03 0.782655D-04 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.804235D-05 DE = 0.124456D-01 CK= 0.274920D-05 DE = -0.765064D-03 CK= -0.528025D-06 DE = 0.315543D-04 BC(INVERT) = 0.771720D+02 0.770311D+03 0.164709D+04 BC(INVERT) = 0.770311D+03 0.934430D+04 0.220357D+05 BC(INVERT) = 0.164709D+04 0.220357D+05 0.668424D+05 CORRELATION MATRIX 0.100000D+01 0.907116D+00 0.100000D+01 0.725204D+00 0.881715D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 6.5028D-04 1 5.6751 0.0057 SHIFT= 0.0006 2 10.0801 0.0629 SHIFT= 0.0079 3 13.1685 0.1681 SHIFT= 0.0120 6 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.845700D-01 -0.936233D-02 0.982090D-03 CC = -0.936233D-02 0.151994D-02 -0.270257D-03 CC = 0.982090D-03 -0.270257D-03 0.806352D-04 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.225302D-06 DE = 0.123582D-01 CK= -0.149879D-06 DE = -0.773823D-03 CK= -0.273514D-07 DE = 0.317135D-04 BC(INVERT) = 0.793621D+02 0.784480D+03 0.166268D+04 BC(INVERT) = 0.784480D+03 0.938270D+04 0.218926D+05 BC(INVERT) = 0.166268D+04 0.218926D+05 0.655263D+05 CORRELATION MATRIX 0.100000D+01 0.909099D+00 0.100000D+01 0.729112D+00 0.882928D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 6.5028D-04 1 5.6749 0.0058 SHIFT= -0.0002 2 10.0779 0.0630 SHIFT= -0.0022 3 13.1630 0.1665 SHIFT= -0.0054 7 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.847669D-01 -0.935057D-02 0.975534D-03 CC = -0.935057D-02 0.151383D-02 -0.267664D-03 CC = 0.975534D-03 -0.267664D-03 0.794525D-04 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.156381D-06 DE = 0.123854D-01 CK= 0.456812D-07 DE = -0.771446D-03 CK= 0.628362D-08 DE = 0.315739D-04 BC(INVERT) = 0.786670D+02 0.779353D+03 0.165964D+04 BC(INVERT) = 0.779353D+03 0.935474D+04 0.219458D+05 BC(INVERT) = 0.165964D+04 0.219458D+05 0.661409D+05 CORRELATION MATRIX 0.100000D+01 0.908494D+00 0.100000D+01 0.727584D+00 0.882266D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 6.5028D-04 1 5.6750 0.0058 SHIFT= 0.0001 2 10.0786 0.0629 SHIFT= 0.0007 3 13.1647 0.1672 SHIFT= 0.0017 8 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.847055D-01 -0.935438D-02 0.977528D-03 CC = -0.935438D-02 0.151576D-02 -0.268460D-03 CC = 0.977528D-03 -0.268460D-03 0.798133D-04 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.443069D-07 DE = 0.123768D-01 CK= -0.137282D-07 DE = -0.772207D-03 CK= -0.236052D-08 DE = 0.316141D-04 BC(INVERT) = 0.788840D+02 0.780940D+03 0.166062D+04 BC(INVERT) = 0.780940D+03 0.936312D+04 0.219291D+05 BC(INVERT) = 0.166062D+04 0.219291D+05 0.659511D+05 CORRELATION MATRIX 0.100000D+01 0.908684D+00 0.100000D+01 0.728058D+00 0.882468D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 6.5028D-04 1 5.6750 0.0058 SHIFT= 0.0000 2 10.0784 0.0629 SHIFT= -0.0002 3 13.1642 0.1670 SHIFT= -0.0005 9 CYCLE(S) CALCULATED *** CONVERGENCE ACHIEVED IN 9 CYCLES *** ***************************************************************************************************************************** ABSORBANCE MATRIX FOR 17 SOLUTIONS AND 32 WAVELENGTHES SOLN. A B S O R B A N C E S M O O T H E D 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 1 0.4422 0.3088 0.2406 0.2542 0.3151 0.4042 0.4973 0.5810 0.6444 0.6933 0.7292 0.7534 0.7542 0.7231 0.6553 0.5677 0.4860 0.4290 0.3919 0.3530 0.3185 0.2867 0.2316 0.1494 0.0833 0.0516 0.0400 0.0356 0.0337 0.0316 0.0301 0.0286 2 0.4444 0.3118 0.2446 0.2578 0.3196 0.4085 0.5017 0.5830 0.6469 0.6946 0.7284 0.7513 0.7533 0.7191 0.6492 0.5624 0.4813 0.4259 0.3884 0.3522 0.3160 0.2857 0.2305 0.1488 0.0830 0.0519 0.0404 0.0356 0.0339 0.0322 0.0303 0.0288 3 0.4462 0.3145 0.2484 0.2620 0.3232 0.4116 0.5061 0.5885 0.6502 0.6973 0.7282 0.7518 0.7495 0.7145 0.6451 0.5571 0.4759 0.4210 0.3849 0.3477 0.3153 0.2839 0.2290 0.1489 0.0836 0.0521 0.0408 0.0363 0.0345 0.0326 0.0308 0.0294 4 0.4483 0.3194 0.2534 0.2677 0.3278 0.4176 0.5094 0.5920 0.6540 0.6978 0.7302 0.7493 0.7456 0.7089 0.6393 0.5516 0.4709 0.4167 0.3816 0.3467 0.3137 0.2827 0.2295 0.1488 0.0840 0.0532 0.0422 0.0377 0.0360 0.0337 0.0318 0.0302 5 0.4499 0.3243 0.2601 0.2744 0.3331 0.4226 0.5140 0.5936 0.6560 0.7004 0.7301 0.7493 0.7442 0.7031 0.6305 0.5444 0.4646 0.4093 0.3755 0.3423 0.3089 0.2802 0.2275 0.1493 0.0850 0.0547 0.0439 0.0394 0.0373 0.0352 0.0332 0.0313 6 0.4536 0.3303 0.2688 0.2809 0.3383 0.4256 0.5162 0.5971 0.6576 0.7017 0.7306 0.7462 0.7395 0.7000 0.6268 0.5392 0.4572 0.4043 0.3718 0.3375 0.3070 0.2781 0.2269 0.1492 0.0870 0.0574 0.0468 0.0421 0.0400 0.0375 0.0352 0.0328 7 0.4551 0.3380 0.2791 0.2897 0.3440 0.4294 0.5201 0.5986 0.6579 0.7001 0.7303 0.7439 0.7368 0.6950 0.6204 0.5322 0.4531 0.3995 0.3651 0.3333 0.3024 0.2755 0.2257 0.1498 0.0890 0.0602 0.0496 0.0452 0.0429 0.0402 0.0372 0.0344 8 0.4578 0.3475 0.2915 0.3007 0.3506 0.4336 0.5224 0.6010 0.6598 0.7025 0.7281 0.7445 0.7367 0.6917 0.6171 0.5268 0.4462 0.3933 0.3598 0.3279 0.2988 0.2727 0.2250 0.1512 0.0922 0.0644 0.0542 0.0498 0.0471 0.0440 0.0408 0.0373 9 0.4617 0.3573 0.3059 0.3132 0.3577 0.4360 0.5235 0.6014 0.6583 0.7007 0.7275 0.7414 0.7313 0.6887 0.6133 0.5213 0.4394 0.3850 0.3515 0.3208 0.2950 0.2691 0.2233 0.1525 0.0963 0.0696 0.0599 0.0553 0.0524 0.0486 0.0446 0.0403 10 0.4655 0.3725 0.3256 0.3289 0.3672 0.4423 0.5255 0.6007 0.6596 0.6979 0.7262 0.7396 0.7289 0.6840 0.6065 0.5144 0.4328 0.3765 0.3430 0.3126 0.2881 0.2641 0.2217 0.1548 0.1014 0.0765 0.0672 0.0626 0.0590 0.0548 0.0498 0.0446 11 0.4694 0.3828 0.3390 0.3404 0.3745 0.4453 0.5283 0.6012 0.6590 0.6976 0.7244 0.7387 0.7285 0.6827 0.6044 0.5096 0.4269 0.3696 0.3366 0.3080 0.2820 0.2616 0.2201 0.1571 0.1056 0.0820 0.0729 0.0681 0.0644 0.0594 0.0537 0.0479 12 0.4732 0.3964 0.3563 0.3549 0.3826 0.4488 0.5299 0.6031 0.6578 0.6978 0.7256 0.7389 0.7261 0.6805 0.6025 0.5070 0.4195 0.3631 0.3298 0.3018 0.2777 0.2572 0.2190 0.1589 0.1106 0.0883 0.0799 0.0751 0.0710 0.0653 0.0588 0.0520 13 0.4776 0.4106 0.3757 0.3707 0.3910 0.4533 0.5316 0.6041 0.6569 0.6965 0.7221 0.7370 0.7260 0.6792 0.5975 0.5018 0.4133 0.3561 0.3205 0.2944 0.2720 0.2537 0.2180 0.1618 0.1168 0.0956 0.0882 0.0830 0.0784 0.0720 0.0647 0.0566 14 0.4840 0.4309 0.4015 0.3924 0.4038 0.4588 0.5341 0.6052 0.6577 0.6948 0.7208 0.7360 0.7233 0.6760 0.5937 0.4962 0.4071 0.3437 0.3105 0.2849 0.2628 0.2483 0.2166 0.1655 0.1248 0.1064 0.0991 0.0939 0.0886 0.0812 0.0727 0.0632 15 0.4921 0.4538 0.4324 0.4182 0.4187 0.4667 0.5382 0.6059 0.6573 0.6956 0.7192 0.7356 0.7234 0.6734 0.5894 0.4888 0.3968 0.3326 0.2966 0.2720 0.2547 0.2419 0.2153 0.1702 0.1346 0.1185 0.1122 0.1068 0.1009 0.0922 0.0820 0.0708 16 0.5044 0.4894 0.4800 0.4571 0.4414 0.4764 0.5434 0.6082 0.6561 0.6922 0.7206 0.7329 0.7208 0.6729 0.5845 0.4798 0.3835 0.3159 0.2786 0.2552 0.2433 0.2326 0.2128 0.1776 0.1497 0.1374 0.1321 0.1267 0.1194 0.1087 0.0965 0.0829 17 0.5474 0.6264 0.6615 0.6058 0.5244 0.5138 0.5571 0.6087 0.6498 0.6826 0.7109 0.7263 0.7152 0.6598 0.5634 0.4422 0.3282 0.2451 0.2040 0.1877 0.1881 0.1951 0.2029 0.2057 0.2081 0.2104 0.2104 0.2037 0.1914 0.1736 0.1520 0.1283 ***************************************************************************************************************************** RESIDUAL MATRIX FOR 17 SOLUTIONS AND 32 WAVELENGTHES SOLN. R E S I D U A L S 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 1 0.0002 0.0002 0.0003 0.0001 0.0004 -0.0001 0.0003 -0.0003 -0.0003 -0.0005 -0.0012 -0.0003 0.0004 0.0002 -0.0002 -0.0001 -0.0001 0.0002 -0.0004 0.0004 -0.0003 -0.0001 -0.0004 -0.0002 -0.0002 -0.0001 -0.0001 -0.0003 -0.0001 0.0000 -0.0001 -0.0001 2 -0.0003 -0.0002 -0.0005 0.0000 -0.0006 -0.0003 -0.0002 0.0011 0.0004 0.0004 0.0005 0.0009 -0.0009 -0.0001 0.0009 0.0004 0.0001 -0.0004 0.0003 -0.0009 0.0008 -0.0001 0.0001 0.0003 0.0002 -0.0001 -0.0001 0.0002 0.0001 -0.0001 0.0001 0.0001 3 -0.0001 0.0003 -0.0002 0.0000 0.0000 0.0011 -0.0004 -0.0008 0.0003 -0.0002 0.0015 -0.0007 0.0002 -0.0003 -0.0007 0.0000 0.0003 0.0002 0.0004 0.0012 -0.0002 0.0003 0.0009 0.0000 -0.0001 0.0003 0.0003 0.0002 0.0002 0.0001 0.0002 0.0001 4 0.0000 -0.0005 0.0001 -0.0004 0.0000 -0.0003 0.0004 -0.0007 -0.0005 0.0011 0.0001 0.0005 0.0011 0.0001 -0.0010 -0.0006 -0.0004 -0.0006 -0.0004 -0.0008 -0.0009 -0.0002 -0.0005 0.0001 0.0001 0.0001 0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 5 0.0006 -0.0001 0.0005 -0.0005 -0.0001 -0.0008 -0.0004 0.0008 -0.0001 -0.0002 0.0002 -0.0011 -0.0008 0.0008 0.0017 0.0002 -0.0003 0.0012 0.0008 -0.0002 0.0011 0.0002 0.0004 -0.0003 0.0002 0.0002 0.0001 0.0000 0.0002 0.0002 0.0000 0.0000 6 -0.0007 0.0005 0.0006 0.0009 0.0002 0.0003 0.0007 -0.0002 0.0000 -0.0009 -0.0007 0.0003 0.0006 -0.0009 -0.0006 -0.0009 0.0008 0.0002 -0.0010 0.0001 -0.0004 -0.0002 -0.0002 0.0001 -0.0001 -0.0001 -0.0002 0.0000 0.0000 0.0001 -0.0001 0.0000 7 0.0001 -0.0001 -0.0002 0.0004 0.0000 0.0000 -0.0007 0.0000 0.0006 0.0008 -0.0011 0.0010 0.0005 0.0003 0.0010 0.0005 -0.0008 -0.0007 0.0003 -0.0002 0.0006 0.0000 -0.0001 0.0002 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0002 0.0001 8 0.0002 -0.0006 -0.0005 -0.0003 -0.0002 -0.0005 -0.0007 -0.0010 -0.0009 -0.0018 0.0002 -0.0011 -0.0022 -0.0002 -0.0005 0.0003 0.0000 -0.0009 -0.0006 -0.0001 -0.0001 -0.0003 -0.0006 -0.0002 -0.0002 -0.0002 -0.0002 -0.0003 -0.0002 -0.0003 -0.0004 -0.0003 9 -0.0003 0.0008 -0.0002 -0.0004 0.0003 0.0011 0.0005 -0.0003 0.0008 -0.0006 -0.0003 0.0004 0.0007 -0.0006 -0.0014 0.0000 0.0002 0.0002 0.0005 0.0007 -0.0012 -0.0002 -0.0003 0.0001 -0.0004 -0.0003 -0.0003 -0.0003 -0.0003 -0.0002 -0.0002 -0.0001 10 0.0003 -0.0004 -0.0011 -0.0004 0.0000 -0.0005 0.0010 0.0015 -0.0006 0.0014 -0.0002 0.0006 0.0007 0.0008 0.0008 0.0007 -0.0006 0.0002 0.0003 0.0013 -0.0004 0.0006 -0.0001 0.0000 -0.0001 -0.0003 -0.0002 -0.0003 -0.0001 -0.0002 -0.0001 -0.0001 11 0.0000 0.0005 0.0004 0.0005 -0.0001 0.0000 0.0000 0.0016 -0.0002 0.0010 0.0007 0.0006 -0.0004 0.0001 -0.0001 0.0012 -0.0001 0.0007 0.0001 0.0000 0.0010 -0.0002 0.0005 -0.0003 0.0001 0.0000 0.0002 0.0002 0.0002 0.0002 0.0003 0.0001 12 0.0001 -0.0005 -0.0002 -0.0002 -0.0003 0.0003 0.0002 0.0003 0.0007 -0.0001 -0.0014 -0.0006 0.0007 0.0003 -0.0012 -0.0006 0.0015 0.0002 -0.0004 -0.0003 0.0002 0.0006 0.0005 0.0001 0.0002 0.0000 0.0000 -0.0001 -0.0001 0.0000 0.0001 0.0000 13 0.0005 0.0004 0.0005 0.0006 0.0008 0.0003 0.0005 -0.0001 0.0011 0.0003 0.0011 0.0002 -0.0006 -0.0003 0.0005 -0.0002 0.0011 -0.0009 0.0004 -0.0006 -0.0001 -0.0001 0.0003 0.0001 0.0001 0.0005 0.0001 0.0003 0.0003 0.0002 0.0002 0.0002 14 0.0005 -0.0001 0.0009 0.0006 0.0004 0.0005 0.0005 -0.0005 -0.0003 0.0007 0.0011 0.0000 0.0008 0.0006 0.0005 -0.0007 -0.0011 0.0010 -0.0006 -0.0010 0.0012 -0.0002 0.0001 0.0002 0.0003 0.0001 0.0003 0.0003 0.0003 0.0002 0.0001 0.0001 15 -0.0002 0.0003 0.0008 0.0001 0.0000 -0.0008 -0.0007 -0.0005 -0.0007 -0.0016 0.0013 -0.0010 -0.0007 0.0008 0.0007 -0.0001 -0.0003 0.0001 0.0005 0.0003 0.0002 -0.0001 -0.0003 0.0002 0.0003 0.0003 0.0002 0.0004 0.0001 0.0001 0.0001 0.0002 16 -0.0014 -0.0008 -0.0011 -0.0012 -0.0014 -0.0007 -0.0017 -0.0019 -0.0007 -0.0004 -0.0021 0.0000 0.0001 -0.0019 -0.0002 -0.0006 -0.0009 -0.0009 -0.0002 0.0001 -0.0018 -0.0002 -0.0003 -0.0003 -0.0004 -0.0004 -0.0002 -0.0004 -0.0005 -0.0003 -0.0005 -0.0006 17 0.0004 0.0003 0.0000 0.0003 0.0004 0.0004 0.0007 0.0009 0.0004 0.0003 0.0002 0.0003 0.0000 0.0004 -0.0002 0.0005 0.0004 0.0002 0.0000 0.0002 0.0004 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0001 ***************************************************************************************************************************** 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 -8.86211D-05 2.61571D-04 3.52638D-04 1.24354D-07 -1.51895D+00 5.50853D+00 3.60625D-06 7.70525D-04 2 6.00622D-05 3.60228D-04 4.93358D-04 2.43402D-07 4.67789D-01 2.79604D+00 7.05866D-06 1.07918D-03 3 1.28401D-04 3.62132D-04 5.41284D-04 2.92989D-07 1.33226D+00 4.22673D+00 8.49667D-06 1.18488D-03 4 -1.32699D-04 3.71491D-04 5.24808D-04 2.75423D-07 -1.76133D-01 2.70109D+00 7.98728D-06 1.14966D-03 5 1.39720D-04 4.52815D-04 6.34973D-04 4.03190D-07 9.11432D-01 3.21435D+00 1.16925D-05 1.39342D-03 6 -4.63163D-05 4.01665D-04 5.40754D-04 2.92415D-07 -3.79105D-01 2.18183D+00 8.48005D-06 1.18779D-03 7 9.53296D-05 3.40976D-04 5.02187D-04 2.52192D-07 2.98379D-01 2.86442D+00 7.31357D-06 1.10493D-03 8 -4.64844D-04 5.03458D-04 7.30322D-04 5.33370D-07 -1.99187D+00 4.90917D+00 1.54677D-05 1.60603D-03 9 -4.40757D-05 4.37116D-04 5.77169D-04 3.33124D-07 -3.32345D-01 2.95072D+00 9.66060D-06 1.27139D-03 10 1.43524D-04 5.01457D-04 6.74048D-04 4.54341D-07 1.04000D+00 2.65608D+00 1.31759D-05 1.48547D-03 11 2.68543D-04 3.64308D-04 5.57154D-04 3.10420D-07 1.84778D+00 4.18140D+00 9.00219D-06 1.22709D-03 12 1.35828D-05 3.80663D-04 5.65249D-04 3.19506D-07 -6.11867D-02 4.19687D+00 9.26568D-06 1.24266D-03 13 2.39422D-04 4.25500D-04 5.48317D-04 3.00651D-07 9.88851D-01 2.55847D+00 8.71888D-06 1.20398D-03 14 2.14394D-04 4.95090D-04 6.29575D-04 3.96365D-07 5.39979D-01 2.06773D+00 1.14946D-05 1.37825D-03 15 4.91676D-07 4.33168D-04 5.98838D-04 3.58606D-07 -4.57287D-01 3.40433D+00 1.03996D-05 1.30435D-03 16 -7.45104D-04 7.57171D-04 1.00920D-03 1.01848D-06 -1.50311D+00 2.49956D+00 2.95360D-05 2.17782D-03 17 2.18189D-04 2.37045D-04 3.36594D-04 1.13295D-07 1.67444D+00 3.39122D+00 3.28556D-06 6.96200D-04 ***************************************************************************************************************************** 544 -1.11297D-16 4.16815D-04 6.50278D-04 4.22861D-07 -2.82879D-01 3.31579D+00 1.74642D-04 1.25922D-03 ***************************************************************************************************************************** 1 CONCENTRATION MATRIX Q(NUMPH,NSPECIES) FREE M1 FREE M2 FREE L1 FREE L2 SOLN. 1 0.0000E-01 0.0000E-01 8.8563E-09 0.0000E-01 SOLN. 2 0.0000E-01 0.0000E-01 1.7342E-08 0.0000E-01 SOLN. 3 0.0000E-01 0.0000E-01 3.7441E-08 0.0000E-01 SOLN. 4 0.0000E-01 0.0000E-01 8.6190E-08 0.0000E-01 SOLN. 5 0.0000E-01 0.0000E-01 2.0202E-07 0.0000E-01 SOLN. 6 0.0000E-01 0.0000E-01 4.3983E-07 0.0000E-01 SOLN. 7 0.0000E-01 0.0000E-01 8.0566E-07 0.0000E-01 SOLN. 8 0.0000E-01 0.0000E-01 1.4049E-06 0.0000E-01 SOLN. 9 0.0000E-01 0.0000E-01 2.3048E-06 0.0000E-01 SOLN. 10 0.0000E-01 0.0000E-01 3.6107E-06 0.0000E-01 SOLN. 11 0.0000E-01 0.0000E-01 4.7421E-06 0.0000E-01 SOLN. 12 0.0000E-01 0.0000E-01 6.0662E-06 0.0000E-01 SOLN. 13 0.0000E-01 0.0000E-01 7.7181E-06 0.0000E-01 SOLN. 14 0.0000E-01 0.0000E-01 9.9419E-06 0.0000E-01 SOLN. 15 0.0000E-01 0.0000E-01 1.2613E-05 0.0000E-01 SOLN. 16 0.0000E-01 0.0000E-01 1.6623E-05 0.0000E-01 SOLN. 17 0.0000E-01 0.0000E-01 3.3010E-05 0.0000E-01 NSPECIES 1 2 3 SOLN. 1 1.9508E-06 2.2995E-05 1.3045E-05 SOLN. 2 2.8318E-06 2.4745E-05 1.0406E-05 SOLN. 3 4.2689E-06 2.6046E-05 7.6479E-06 SOLN. 4 6.5076E-06 2.6293E-05 5.1127E-06 SOLN. 5 9.7130E-06 2.4991E-05 3.0944E-06 SOLN. 6 1.3529E-05 2.2268E-05 1.7639E-06 SOLN. 7 1.6987E-05 1.9167E-05 1.0407E-06 SOLN. 8 2.0306E-05 1.5705E-05 5.8457E-07 SOLN. 9 2.3046E-05 1.2332E-05 3.1756E-07 SOLN. 10 2.4978E-05 9.2466E-06 1.6473E-07 SOLN. 11 2.5700E-05 7.4535E-06 1.0403E-07 SOLN. 12 2.5935E-05 5.9335E-06 6.5330E-08 SOLN. 13 2.5673E-05 4.5698E-06 3.9147E-08 SOLN. 14 2.4742E-05 3.2950E-06 2.1118E-08 SOLN. 15 2.3110E-05 2.2658E-06 1.0691E-08 SOLN. 16 2.0076E-05 1.2975E-06 4.0355E-09 SOLN. 17 4.9501E-06 3.9723E-08 1.5340E-11 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(1)H(2) HEADING 3#REFERS TO THE SPECIES rasa(1)H(3) HEADING 4#REFERS TO THE SPECIES rasa WAVELENGTH 1 2 3 4 250.40 1.2060D+04 1.1826D+04 1.1253D+04 1.4774D+04 255.20 9.2337D+03 8.2935D+03 7.6761D+03 1.7589D+04 260.00 7.8119D+03 6.5196D+03 5.7976D+03 1.8860D+04 264.80 8.0629D+03 6.9393D+03 6.0495D+03 1.7144D+04 269.60 9.3615D+03 8.6311D+03 7.5668D+03 1.4486D+04 274.40 1.1520D+04 1.1087D+04 9.7039D+03 1.3835D+04 279.20 1.3845D+04 1.3544D+04 1.2196D+04 1.4806D+04 284.00 1.5881D+04 1.5693D+04 1.4464D+04 1.6068D+04 288.80 1.7389D+04 1.7344D+04 1.6197D+04 1.7066D+04 293.60 1.8438D+04 1.8517D+04 1.7703D+04 1.7901D+04 298.40 1.9095D+04 1.9315D+04 1.8889D+04 1.8656D+04 303.20 1.9435D+04 1.9755D+04 1.9988D+04 1.9071D+04 308.00 1.9081D+04 1.9662D+04 2.0320D+04 1.8782D+04 312.80 1.7902D+04 1.8595D+04 1.9976D+04 1.7294D+04 317.60 1.5882D+04 1.6733D+04 1.8334D+04 1.4659D+04 322.40 1.3519D+04 1.4468D+04 1.5976D+04 1.1365D+04 327.20 1.1448D+04 1.2363D+04 1.3734D+04 8.2244D+03 332.00 1.0090D+04 1.0962D+04 1.2071D+04 5.9052D+03 336.80 9.2517D+03 1.0078D+04 1.0863D+04 4.7828D+03 341.60 8.4722D+03 9.1619D+03 9.6652D+03 4.4108D+03 346.40 7.7350D+03 8.2953D+03 8.6071D+03 4.5390D+03 351.20 7.0801D+03 7.4706D+03 7.7419D+03 4.8428D+03 356.00 5.8314D+03 6.0452D+03 6.1910D+03 5.2686D+03 360.80 3.9088D+03 3.9088D+03 3.9535D+03 5.6414D+03 365.60 2.3765D+03 2.1680D+03 2.1896D+03 5.9455D+03 370.40 1.6668D+03 1.3320D+03 1.3463D+03 6.1228D+03 375.20 1.3988D+03 1.0441D+03 1.0052D+03 6.1606D+03 380.00 1.2824D+03 9.2467D+02 8.8056D+02 5.9778D+03 384.80 1.2178D+03 8.7831D+02 8.3792D+02 5.6165D+03 389.60 1.1339D+03 8.3525D+02 7.7704D+02 5.0893D+03 394.40 1.0480D+03 7.9278D+02 7.4042D+02 4.4480D+03 399.20 9.5180D+02 7.6639D+02 6.8860D+02 3.7467D+03 1Titrace Zuzka mETHOTREXÁT 25 S9 STANDARD DEVN. OF CALCULATED MOLAR ABSORPTIVITIES WAVELENGTH 1 2 3 4 250.40 1.2213D+01 1.8855D+01 5.5143D+01 1.6315D+01 255.20 1.1406D+01 1.7608D+01 5.1497D+01 1.5236D+01 260.00 1.4941D+01 2.3067D+01 6.7461D+01 1.9960D+01 264.80 1.3101D+01 2.0225D+01 5.9151D+01 1.7501D+01 269.60 1.2016D+01 1.8551D+01 5.4254D+01 1.6052D+01 274.40 1.4679D+01 2.2662D+01 6.6276D+01 1.9609D+01 279.20 1.7207D+01 2.6565D+01 7.7691D+01 2.2986D+01 284.00 2.3007D+01 3.5519D+01 1.0388D+02 3.0734D+01 288.80 1.4752D+01 2.2775D+01 6.6606D+01 1.9707D+01 293.60 2.2752D+01 3.5125D+01 1.0273D+02 3.0393D+01 298.40 2.5512D+01 3.9386D+01 1.1519D+02 3.4080D+01 303.20 1.7227D+01 2.6596D+01 7.7781D+01 2.3013D+01 308.00 2.1100D+01 3.2575D+01 9.5269D+01 2.8187D+01 312.80 1.7107D+01 2.6410D+01 7.7237D+01 2.2852D+01 317.60 2.1304D+01 3.2889D+01 9.6188D+01 2.8459D+01 322.40 1.4336D+01 2.2132D+01 6.4726D+01 1.9150D+01 327.20 1.7223D+01 2.6589D+01 7.7761D+01 2.3007D+01 332.00 1.5960D+01 2.4639D+01 7.2060D+01 2.1320D+01 336.80 1.2353D+01 1.9071D+01 5.5774D+01 1.6502D+01 341.60 1.6196D+01 2.5004D+01 7.3127D+01 2.1636D+01 346.40 2.0435D+01 3.1549D+01 9.2267D+01 2.7299D+01 351.20 6.9546D+00 1.0737D+01 3.1400D+01 9.2903D+00 356.00 1.0037D+01 1.5496D+01 4.5320D+01 1.3409D+01 360.80 5.0816D+00 7.8452D+00 2.2944D+01 6.7883D+00 365.60 5.4487D+00 8.4118D+00 2.4601D+01 7.2786D+00 370.40 5.9386D+00 9.1682D+00 2.6813D+01 7.9332D+00 375.20 4.4497D+00 6.8696D+00 2.0091D+01 5.9442D+00 380.00 6.2212D+00 9.6045D+00 2.8089D+01 8.3106D+00 384.80 5.2018D+00 8.0307D+00 2.3487D+01 6.9489D+00 389.60 4.0341D+00 6.2280D+00 1.8214D+01 5.3890D+00 394.40 4.8947D+00 7.5566D+00 2.2100D+01 6.5387D+00 399.20 4.7719D+00 7.3671D+00 2.1546D+01 6.3746D+00 1Titrace Zuzka mETHOTREXÁT 25 S9 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) CHARACTER 2 IS USED TO REPRESENT THE SPECIES rasa(1)H(2) CHARACTER 3 IS USED TO REPRESENT THE SPECIES rasa(1)H(3) 1 COMPARISON SPECTRA NUMBER 1 RESIDUAL 250.40 *1 3 2 S * 2.0137D-04 255.20 *1 3 2 S * 1.9836D-04 260.00 *1 3 2 S * 3.4098D-04 264.80 *1 3 2 S * 1.2117D-04 269.60 *1 3 2 S * 4.4216D-04 274.40 *1 3+ 2 + S+ + + + + + + *-1.1619D-04 279.20 *1 3 2 S * 3.2666D-04 284.00 * 1 3 2 S *-2.9711D-04 288.80 * 1 3 2 S *-2.5618D-04 293.60 * 1 3 2 S *-4.6239D-04 298.40 * 1 3 2 S *-1.2194D-03 303.20 * 1 3 2 S *-3.0839D-04 308.00 * 1 3 2 S * 3.7982D-04 312.80 * 1 3 2 S * 1.5489D-04 317.60 * 1 3 2 S *-2.4147D-04 322.40 *1 + 3 + 2 + +S + + + + + *-7.4268D-05 327.20 *1 3 2 S *-1.1341D-04 332.00 *1 3 2 S * 2.2976D-04 336.80 *1 3 2 S *-3.8107D-04 341.60 *1 3 2 S * 3.6455D-04 346.40 *1 3 2 S *-3.4313D-04 351.20 *1 3 2 S *-5.1081D-05 356.00 * 3 2 S *-4.1989D-04 360.80 * 3 2 S *-2.2581D-04 365.60 * 32 S *-2.2106D-04 370.40 *32S + + + + + + + + + *-8.5477D-05 375.20 *2S *-1.1959D-04 380.00 *2S *-3.0038D-04 384.80 *2S *-1.2798D-04 389.60 *2S * 7.4862D-06 394.40 *2S *-1.3903D-04 399.20 *2S *-9.9750D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 1 = 3.5264D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 250.400 0.000 0.000 0.030 0.000 5.318 61.472 33.181 255.200 0.000 0.000 0.050 0.000 5.829 61.716 32.404 260.000 0.000 0.000 0.069 0.000 6.325 62.219 31.387 264.800 0.000 0.000 0.060 0.000 6.184 62.733 31.024 269.600 0.000 0.000 0.041 0.000 5.787 62.893 31.279 274.400 0.000 0.000 0.030 0.000 5.561 63.085 31.324 279.200 0.000 0.000 0.026 0.000 5.427 62.580 31.967 284.000 0.000 0.000 0.025 0.000 5.335 62.147 32.493 288.800 0.000 0.000 0.023 0.000 5.266 61.912 32.799 293.600 0.000 0.000 0.023 0.000 5.191 61.455 33.330 298.400 0.000 0.000 0.023 0.000 5.117 61.012 33.848 303.200 0.000 0.000 0.022 0.000 5.034 60.321 34.622 308.000 0.000 0.000 0.022 0.000 4.933 59.918 35.127 312.800 0.000 0.000 0.021 0.000 4.829 59.121 36.029 317.600 0.000 0.000 0.020 0.000 4.730 58.739 36.511 322.400 0.000 0.000 0.018 0.000 4.647 58.618 36.717 327.200 0.000 0.000 0.015 0.000 4.597 58.513 36.875 332.000 0.000 0.000 0.012 0.000 4.585 58.720 36.682 336.800 0.000 0.000 0.011 0.000 4.610 59.188 36.191 341.600 0.000 0.000 0.011 0.000 4.678 59.628 35.684 346.400 0.000 0.000 0.013 0.000 4.743 59.955 35.290 351.200 0.000 0.000 0.015 0.000 4.819 59.933 35.234 356.000 0.000 0.000 0.020 0.000 4.920 60.127 34.932 360.800 0.000 0.000 0.034 0.000 5.113 60.272 34.582 365.600 0.000 0.000 0.063 0.000 5.579 59.989 34.369 370.400 0.000 0.000 0.105 0.000 6.314 59.478 34.103 375.200 0.000 0.000 0.137 0.000 6.838 60.166 32.859 380.000 0.000 0.000 0.150 0.000 7.086 60.228 32.536 384.800 0.000 0.000 0.148 0.000 7.080 60.194 32.577 389.600 0.000 0.000 0.143 0.000 7.000 60.781 32.077 394.400 0.000 0.000 0.131 0.000 6.821 60.823 32.225 399.200 0.000 0.000 0.116 0.000 6.516 61.845 31.523 1 COMPARISON SPECTRA NUMBER 2 RESIDUAL 250.40 * 1 3 2 S *-2.5435D-04 255.20 *1 3 2 S *-2.3215D-04 260.00 *1 3 2 S *-4.8961D-04 264.80 *1 3 2 S * 1.8618D-06 269.60 *1 3 2 S *-5.6410D-04 274.40 * 1 3 + + S+ + + + + + + *-2.8263D-04 279.20 * 1 3 2 S *-2.2967D-04 284.00 * 1 3 2 S * 1.1015D-03 288.80 * 1 3 2 S * 3.8104D-04 293.60 * 1 3 2 S * 3.6739D-04 298.40 * 1 3 2 S * 5.0212D-04 303.20 * 1 3 2 S * 9.1500D-04 308.00 * 1 3 2 S *-9.4874D-04 312.80 * 1 3 2 S *-1.1398D-04 317.60 * 1 3 2 S * 8.5418D-04 322.40 * 1 + 3 + 2 + +S + + + + + * 3.6258D-04 327.20 * 1 3 2 S * 1.0071D-04 332.00 * 1 3 2 S *-3.9154D-04 336.80 *1 3 2 S * 3.4039D-04 341.60 *1 3 2 S *-8.6932D-04 346.40 *1 3 2 S * 7.8158D-04 351.20 *1 3 2 S *-9.4317D-05 356.00 *1 3 2 S * 7.9357D-05 360.80 * 3 2 S * 2.7509D-04 365.60 *3 2 S * 2.2076D-04 370.40 *32S + + + + + + + + + *-1.4858D-04 375.20 *2S *-7.3933D-05 380.00 *2S * 2.2705D-04 384.80 *2S * 7.1852D-05 389.60 *2S *-1.0974D-04 394.40 *2S * 5.3999D-05 399.20 *2S * 8.8168D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 2 = 4.9336D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 250.400 0.000 0.000 0.058 0.000 7.689 65.889 26.365 255.200 0.000 0.000 0.098 0.000 8.393 65.871 25.639 260.000 0.000 0.000 0.134 0.000 9.062 66.089 24.715 264.800 0.000 0.000 0.115 0.000 8.857 66.609 24.419 269.600 0.000 0.000 0.079 0.000 8.308 66.935 24.678 274.400 0.000 0.000 0.059 0.000 7.992 67.210 24.739 279.200 0.000 0.000 0.051 0.000 7.818 66.826 25.305 284.000 0.000 0.000 0.048 0.000 7.700 66.485 25.768 288.800 0.000 0.000 0.046 0.000 7.608 66.306 26.040 293.600 0.000 0.000 0.045 0.000 7.513 65.934 26.509 298.400 0.000 0.000 0.044 0.000 7.418 65.571 26.967 303.200 0.000 0.000 0.044 0.000 7.317 64.988 27.652 308.000 0.000 0.000 0.043 0.000 7.182 64.669 28.105 312.800 0.000 0.000 0.042 0.000 7.051 63.996 28.911 317.600 0.000 0.000 0.039 0.000 6.918 63.694 29.349 322.400 0.000 0.000 0.035 0.000 6.803 63.620 29.542 327.200 0.000 0.000 0.030 0.000 6.734 63.548 29.688 332.000 0.000 0.000 0.024 0.000 6.715 63.742 29.519 336.800 0.000 0.000 0.021 0.000 6.740 64.157 29.081 341.600 0.000 0.000 0.022 0.000 6.828 64.525 28.625 346.400 0.000 0.000 0.025 0.000 6.914 64.791 28.271 351.200 0.000 0.000 0.029 0.000 7.021 64.737 28.213 356.000 0.000 0.000 0.040 0.000 7.160 64.864 27.936 360.800 0.000 0.000 0.066 0.000 7.427 64.902 27.605 365.600 0.000 0.000 0.124 0.000 8.082 64.430 27.364 370.400 0.000 0.000 0.205 0.000 9.113 63.634 27.048 375.200 0.000 0.000 0.265 0.000 9.813 64.008 25.914 380.000 0.000 0.000 0.290 0.000 10.150 63.950 25.610 384.800 0.000 0.000 0.286 0.000 10.143 63.924 25.646 389.600 0.000 0.000 0.275 0.000 10.017 64.481 25.227 394.400 0.000 0.000 0.254 0.000 9.773 64.601 25.372 399.200 0.000 0.000 0.225 0.000 9.329 65.643 24.803 1 COMPARISON SPECTRA NUMBER 3 RESIDUAL 250.40 * 1 3 2 S *-8.4547D-05 255.20 * 1 3 2 S * 2.5278D-04 260.00 * 13 2 S *-2.1504D-04 264.80 * 13 2 S * 3.3079D-05 269.60 * 1 3 2 S * 1.4823D-05 274.40 * 1 3 + +2 + + + + + + + * 1.0546D-03 279.20 * 1 3 2 S *-4.1408D-04 284.00 * 1 3 2 S *-7.7937D-04 288.80 * 1 3 2 S * 2.7115D-04 293.60 * 1 3 2 S *-2.0396D-04 298.40 * 1 3 2 S * 1.5494D-03 303.20 * 1 3 2 S *-7.2250D-04 308.00 * 1 3 2 S * 1.7891D-04 312.80 * 1 3 2 S *-3.4435D-04 317.60 * 1 3 2 S *-6.8054D-04 322.40 * 1 3 + + 2 + + + + + + + * 3.1633D-05 327.20 * 1 3 2 S * 3.2457D-04 332.00 * 1 3 2 S * 1.6242D-04 336.80 * 1 3 2 S * 3.5424D-04 341.60 * 1 3 2 S * 1.1800D-03 346.40 * 1 3 2 S *-2.4215D-04 351.20 * 1 3 2 S * 2.9836D-04 356.00 *1 3 2 S * 8.8627D-04 360.80 *13 2 S * 3.1813D-05 365.60 *3 2 S *-5.3166D-05 370.40 * 2S + + + + + + + + + * 2.5546D-04 375.20 *2ET * 2.6305D-04 380.00 *2S * 1.9837D-04 384.80 *2S * 1.9332D-04 389.60 *2S * 8.0441D-05 394.40 *2S * 1.5366D-04 399.20 *2S * 8.0089D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 3 = 5.4128D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 250.400 0.000 0.000 0.124 0.000 11.540 69.045 19.291 255.200 0.000 0.000 0.209 0.000 12.522 68.620 18.649 260.000 0.000 0.000 0.285 0.000 13.436 68.415 17.864 264.800 0.000 0.000 0.245 0.000 13.134 68.967 17.654 269.600 0.000 0.000 0.168 0.000 12.366 69.560 17.906 274.400 0.000 0.000 0.126 0.000 11.917 69.974 17.984 279.200 0.000 0.000 0.110 0.000 11.687 69.759 18.444 284.000 0.000 0.000 0.102 0.000 11.534 69.543 18.820 288.800 0.000 0.000 0.098 0.000 11.412 69.447 19.043 293.600 0.000 0.000 0.096 0.000 11.292 69.189 19.423 298.400 0.000 0.000 0.096 0.000 11.170 68.938 19.796 303.200 0.000 0.000 0.095 0.000 11.046 68.506 20.353 308.000 0.000 0.000 0.094 0.000 10.865 68.312 20.729 312.800 0.000 0.000 0.091 0.000 10.701 67.817 21.392 317.600 0.000 0.000 0.085 0.000 10.521 67.634 21.760 322.400 0.000 0.000 0.076 0.000 10.358 67.636 21.929 327.200 0.000 0.000 0.065 0.000 10.262 67.617 22.056 332.000 0.000 0.000 0.053 0.000 10.228 67.797 21.922 336.800 0.000 0.000 0.046 0.000 10.252 68.137 21.565 341.600 0.000 0.000 0.047 0.000 10.367 68.399 21.187 346.400 0.000 0.000 0.054 0.000 10.480 68.574 20.892 351.200 0.000 0.000 0.064 0.000 10.635 68.467 20.834 356.000 0.000 0.000 0.086 0.000 10.828 68.490 20.596 360.800 0.000 0.000 0.142 0.000 11.203 68.355 20.300 365.600 0.000 0.000 0.266 0.000 12.138 67.561 20.035 370.400 0.000 0.000 0.438 0.000 13.596 66.291 19.674 375.200 0.000 0.000 0.561 0.000 14.534 66.193 18.711 380.000 0.000 0.000 0.613 0.000 14.992 65.953 18.442 384.800 0.000 0.000 0.606 0.000 14.984 65.938 18.471 389.600 0.000 0.000 0.582 0.000 14.789 66.471 18.158 394.400 0.000 0.000 0.538 0.000 14.454 66.713 18.295 399.200 0.000 0.000 0.477 0.000 13.806 67.824 17.894 1 COMPARISON SPECTRA NUMBER 4 RESIDUAL 250.40 * 31 2 S *-1.0027D-05 255.20 * 3 1 2 S *-5.2905D-04 260.00 * 31 2 S * 9.1105D-05 264.80 * 31 2 S *-3.8506D-04 269.60 * 3 1 2 S * 8.6730D-06 274.40 * 3 1 + +2 + + + + + + + *-3.2462D-04 279.20 * 3 1 2 S * 3.8729D-04 284.00 * 3 1 2 S *-6.6118D-04 288.80 * 3 1 2 S *-5.0403D-04 293.60 * 3 1 2 S * 1.1450D-03 298.40 * 3 1 2 S * 7.4488D-05 303.20 * 3 1 2 S * 4.5271D-04 308.00 * 3 1 2 S * 1.0742D-03 312.80 * 31 2 S * 1.3405D-04 317.60 * 31 2 S *-9.8166D-04 322.40 * 31 + + 2 + + + + + + + *-5.8311D-04 327.20 * * 2 S *-3.7056D-04 332.00 * * 2 S *-6.3573D-04 336.80 * * 2 S *-4.1399D-04 341.60 * 31 2 S *-8.4242D-04 346.40 * * 2 TE *-8.8615D-04 351.20 * 31 2 S *-1.7083D-04 356.00 * * 2 S *-5.3296D-04 360.80 ** 2 S * 1.0918D-04 365.60 *1 2 S * 1.3008D-04 370.40 * 2S + + + + + + + + + * 8.3355D-05 375.20 * 2S * 7.3283D-05 380.00 *2S * 2.4057D-06 384.80 *2S *-2.0334D-04 389.60 *2S * 5.8960D-06 394.40 *2S * 4.8968D-05 399.20 *2S *-3.2320D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 4 = 5.2481D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 250.400 0.000 0.000 0.284 0.000 17.509 69.372 12.835 255.200 0.000 0.000 0.475 0.000 18.842 68.377 12.306 260.000 0.000 0.000 0.641 0.000 20.052 67.615 11.692 264.800 0.000 0.000 0.553 0.000 19.627 68.251 11.569 269.600 0.000 0.000 0.381 0.000 18.585 69.232 11.802 274.400 0.000 0.000 0.286 0.000 17.965 69.859 11.890 279.200 0.000 0.000 0.250 0.000 17.672 69.848 12.230 284.000 0.000 0.000 0.234 0.000 17.478 69.782 12.506 288.800 0.000 0.000 0.225 0.000 17.317 69.785 12.672 293.600 0.000 0.000 0.221 0.000 17.167 69.662 12.950 298.400 0.000 0.000 0.220 0.000 17.015 69.541 13.224 303.200 0.000 0.000 0.219 0.000 16.869 69.281 13.630 308.000 0.000 0.000 0.217 0.000 16.630 69.239 13.914 312.800 0.000 0.000 0.210 0.000 16.430 68.956 14.404 317.600 0.000 0.000 0.198 0.000 16.192 68.925 14.685 322.400 0.000 0.000 0.178 0.000 15.965 69.035 14.822 327.200 0.000 0.000 0.151 0.000 15.835 69.090 14.924 332.000 0.000 0.000 0.122 0.000 15.780 69.266 14.832 336.800 0.000 0.000 0.108 0.000 15.796 69.524 14.571 341.600 0.000 0.000 0.110 0.000 15.943 69.659 14.289 346.400 0.000 0.000 0.125 0.000 16.090 69.719 14.066 351.200 0.000 0.000 0.148 0.000 16.309 69.532 14.011 356.000 0.000 0.000 0.198 0.000 16.571 69.409 13.822 360.800 0.000 0.000 0.327 0.000 17.082 69.018 13.574 365.600 0.000 0.000 0.609 0.000 18.373 67.720 13.299 370.400 0.000 0.000 0.990 0.000 20.358 65.732 12.919 375.200 0.000 0.000 1.257 0.000 21.557 65.015 12.170 380.000 0.000 0.000 1.368 0.000 22.151 64.532 11.949 384.800 0.000 0.000 1.353 0.000 22.145 64.532 11.971 389.600 0.000 0.000 1.300 0.000 21.862 65.068 11.771 394.400 0.000 0.000 1.204 0.000 21.424 65.480 11.892 399.200 0.000 0.000 1.070 0.000 20.518 66.751 11.662 1 COMPARISON SPECTRA NUMBER 5 RESIDUAL 250.40 * 3 1 2 ET * 5.9344D-04 255.20 *3 1 2 S *-5.4857D-05 260.00 *3 1 2 S * 4.6601D-04 264.80 *3 1 2 S *-5.2563D-04 269.60 *3 1 2 S *-1.4887D-04 274.40 * 3 1 + + + + + + + + + *-8.1164D-04 279.20 * 3 1 2 S *-3.6457D-04 284.00 * 3 1 2 S * 7.9210D-04 288.80 * 3 1 2 S *-1.0869D-04 293.60 * 3 1 2 S *-1.6767D-04 298.40 * 3 1 2 S * 2.4149D-04 303.20 * 3 1 2 S *-1.1387D-03 308.00 * 3 1 2 S *-8.0323D-04 312.80 * 3 1 2 S * 8.2562D-04 317.60 * 3 1 2 S * 1.6584D-03 322.40 * 3 1+ + 2 + S+ + + + + + * 2.2144D-04 327.20 * 3 1 2 S *-2.7861D-04 332.00 * 3 1 2 S * 1.2280D-03 336.80 * 3 1 2 S * 7.7558D-04 341.60 * 3 1 2 S *-2.4711D-04 346.40 *3 1 2 S * 1.0515D-03 351.20 *3 1 2 S * 2.3742D-04 356.00 *3 1 2 S * 4.4039D-04 360.80 * 1 2 S *-3.2310D-04 365.60 *1 2 S * 2.2537D-04 370.40 *12 S + + + + + + + + + * 2.2663D-04 375.20 *2 S * 9.2434D-05 380.00 *2S * 4.9355D-05 384.80 *2S * 1.8808D-04 389.60 *2S * 1.5123D-04 394.40 *2S * 1.6077D-05 399.20 *2S *-3.6823D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 5 = 6.3497D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 250.400 0.000 0.000 0.663 0.000 26.002 65.606 7.730 255.200 0.000 0.000 1.096 0.000 27.659 63.919 7.325 260.000 0.000 0.000 1.462 0.000 29.121 62.531 6.885 264.800 0.000 0.000 1.264 0.000 28.591 63.311 6.834 269.600 0.000 0.000 0.879 0.000 27.309 64.780 7.032 274.400 0.000 0.000 0.663 0.000 26.528 65.689 7.119 279.200 0.000 0.000 0.582 0.000 26.179 65.892 7.347 284.000 0.000 0.000 0.546 0.000 25.949 65.975 7.529 288.800 0.000 0.000 0.526 0.000 25.751 66.082 7.641 293.600 0.000 0.000 0.516 0.000 25.575 66.085 7.823 298.400 0.000 0.000 0.516 0.000 25.393 66.088 8.003 303.200 0.000 0.000 0.515 0.000 25.231 65.987 8.267 308.000 0.000 0.000 0.510 0.000 24.932 66.100 8.458 312.800 0.000 0.000 0.496 0.000 24.703 66.019 8.782 317.600 0.000 0.000 0.468 0.000 24.404 66.153 8.975 322.400 0.000 0.000 0.422 0.000 24.111 66.391 9.077 327.200 0.000 0.000 0.358 0.000 23.949 66.540 9.153 332.000 0.000 0.000 0.291 0.000 23.875 66.735 9.100 336.800 0.000 0.000 0.257 0.000 23.881 66.930 8.933 341.600 0.000 0.000 0.261 0.000 24.058 66.938 8.744 346.400 0.000 0.000 0.296 0.000 24.237 66.876 8.592 351.200 0.000 0.000 0.349 0.000 24.525 66.582 8.544 356.000 0.000 0.000 0.467 0.000 24.849 66.279 8.405 360.800 0.000 0.000 0.765 0.000 25.477 65.549 8.209 365.600 0.000 0.000 1.409 0.000 27.080 63.562 7.949 370.400 0.000 0.000 2.254 0.000 29.500 60.655 7.591 375.200 0.000 0.000 2.826 0.000 30.854 59.256 7.064 380.000 0.000 0.000 3.058 0.000 31.537 58.507 6.899 384.800 0.000 0.000 3.025 0.000 31.538 58.524 6.913 389.600 0.000 0.000 2.911 0.000 31.182 59.100 6.808 394.400 0.000 0.000 2.708 0.000 30.678 59.709 6.905 399.200 0.000 0.000 2.419 0.000 29.550 61.220 6.811 1 COMPARISON SPECTRA NUMBER 6 RESIDUAL 250.40 *3 1 2 S *-7.1951D-04 255.20 * 1 2 S * 5.4325D-04 260.00 * 1 2 S * 6.2742D-04 264.80 * 1 2 S * 9.4931D-04 269.60 * 1 2 S * 2.1954D-04 274.40 *3 +1 2 + +S + + + + + + * 2.8192D-04 279.20 *3 1 2 S * 6.9600D-04 284.00 *3 1 2 S *-2.4403D-04 288.80 * 3 1 2 S *-4.0245D-05 293.60 * 3 1 2 S *-8.6962D-04 298.40 * 3 1 2 S *-6.8812D-04 303.20 * 3 1 2 S * 3.2331D-04 308.00 * 3 1 2 S * 5.6665D-04 312.80 * 3 1 2 S *-8.8203D-04 317.60 * 3 1 2 S *-6.0028D-04 322.40 * 3 + 1 + 2 + S+ + + + + + *-9.2929D-04 327.20 *3 1 2 S * 8.1738D-04 332.00 *3 1 2 S * 2.0914D-04 336.80 *3 1 2 S *-9.9032D-04 341.60 *3 1 2 S * 1.2583D-04 346.40 *3 1 2 S *-4.3663D-04 351.20 *3 1 2 S *-1.9464D-04 356.00 * 1 2 S *-1.6421D-04 360.80 * 1 2 S * 1.4672D-04 365.60 * 12 S *-7.7482D-05 370.40 *12 S + + + + + + + + + *-7.8526D-05 375.20 ** S *-1.6659D-04 380.00 ** S * 4.1691D-05 384.80 **S * 2.4871D-05 389.60 **S * 7.0686D-05 394.40 **S *-8.6192D-05 399.20 *2S * 4.1869D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 6 = 5.4075D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 250.400 0.000 0.000 1.435 0.000 36.028 58.154 4.383 255.200 0.000 0.000 2.338 0.000 37.754 55.816 4.092 260.000 0.000 0.000 3.079 0.000 39.232 53.892 3.796 264.800 0.000 0.000 2.676 0.000 38.706 54.832 3.786 269.600 0.000 0.000 1.882 0.000 37.408 56.768 3.942 274.400 0.000 0.000 1.429 0.000 36.590 57.962 4.019 279.200 0.000 0.000 1.260 0.000 36.234 58.344 4.162 284.000 0.000 0.000 1.184 0.000 35.995 58.546 4.274 288.800 0.000 0.000 1.142 0.000 35.778 58.736 4.345 293.600 0.000 0.000 1.123 0.000 35.590 58.832 4.455 298.400 0.000 0.000 1.124 0.000 35.390 58.922 4.564 303.200 0.000 0.000 1.124 0.000 35.222 58.931 4.723 308.000 0.000 0.000 1.116 0.000 34.880 59.160 4.843 312.800 0.000 0.000 1.088 0.000 34.642 59.229 5.040 317.600 0.000 0.000 1.030 0.000 34.309 59.497 5.164 322.400 0.000 0.000 0.929 0.000 33.979 59.857 5.235 327.200 0.000 0.000 0.790 0.000 33.815 60.106 5.289 332.000 0.000 0.000 0.642 0.000 33.748 60.346 5.264 336.800 0.000 0.000 0.567 0.000 33.751 60.515 5.167 341.600 0.000 0.000 0.575 0.000 33.948 60.427 5.050 346.400 0.000 0.000 0.651 0.000 34.137 60.259 4.953 351.200 0.000 0.000 0.766 0.000 34.464 59.856 4.914 356.000 0.000 0.000 1.022 0.000 34.793 59.369 4.816 360.800 0.000 0.000 1.661 0.000 35.401 58.269 4.668 365.600 0.000 0.000 3.009 0.000 36.995 55.551 4.444 370.400 0.000 0.000 4.702 0.000 39.369 51.783 4.146 375.200 0.000 0.000 5.807 0.000 40.560 49.832 3.800 380.000 0.000 0.000 6.242 0.000 41.188 48.883 3.687 384.800 0.000 0.000 6.179 0.000 41.206 48.918 3.697 389.600 0.000 0.000 5.962 0.000 40.853 49.535 3.650 394.400 0.000 0.000 5.575 0.000 40.400 50.304 3.722 399.200 0.000 0.000 5.023 0.000 39.252 52.022 3.703 1 COMPARISON SPECTRA NUMBER 7 RESIDUAL 250.40 * 12 S * 8.0171D-05 255.20 *L * S *-5.7370D-05 260.00 *L * S *-2.2425D-04 264.80 *L 21 S * 3.8708D-04 269.60 * 12 S * 3.1297D-05 274.40 * + 12 + +S + + + + + + * 3.9022D-05 279.20 * 1 2 S *-7.2711D-04 284.00 *3 1 2 S *-5.0850D-06 288.80 ** 1 2 S * 5.5693D-04 293.60 ** 1 2 S * 8.4258D-04 298.40 ** 1 2 S *-1.0592D-03 303.20 ** 1 2 S * 1.0276D-03 308.00 ** 1 2 S * 4.9967D-04 312.80 ** 1 2 S * 2.6294D-04 317.60 *3 1 2 S * 1.0200D-03 322.40 *3 + 1 + + S+ + + + + + * 5.3098D-04 327.20 *3 1 2 S *-7.8417D-04 332.00 * 1 2 S *-7.1212D-04 336.80 * 1 2 S * 3.3648D-04 341.60 * 1 2 S *-1.7458D-04 346.40 * 1 2 S * 5.9382D-04 351.20 * 1 2 S *-3.7926D-05 356.00 * 12 S *-1.1331D-04 360.80 * 12 S * 1.5144D-04 365.60 * 12 S * 2.8908D-05 370.40 *21 S + + + + + + + + + *-3.5235D-05 375.20 ** S * 1.4108D-04 380.00 ** S * 7.7407D-05 384.80 ** S * 4.5502D-05 389.60 **S * 2.0774D-05 394.40 **S * 1.6255D-04 399.20 **S * 1.4464D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 7 = 5.0219D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 250.400 0.000 0.000 2.615 0.000 45.010 49.802 2.573 255.200 0.000 0.000 4.193 0.000 46.410 47.033 2.364 260.000 0.000 0.000 5.448 0.000 47.582 44.806 2.164 264.800 0.000 0.000 4.762 0.000 47.217 45.851 2.170 269.600 0.000 0.000 3.393 0.000 46.228 48.090 2.289 274.400 0.000 0.000 2.596 0.000 45.569 49.483 2.352 279.200 0.000 0.000 2.297 0.000 45.280 49.979 2.444 284.000 0.000 0.000 2.163 0.000 45.071 50.252 2.515 288.800 0.000 0.000 2.088 0.000 44.864 50.488 2.560 293.600 0.000 0.000 2.058 0.000 44.682 50.632 2.628 298.400 0.000 0.000 2.061 0.000 44.479 50.764 2.696 303.200 0.000 0.000 2.063 0.000 44.317 50.828 2.792 308.000 0.000 0.000 2.052 0.000 43.964 51.115 2.868 312.800 0.000 0.000 2.004 0.000 43.741 51.265 2.990 317.600 0.000 0.000 1.901 0.000 43.417 51.612 3.071 322.400 0.000 0.000 1.719 0.000 43.107 52.053 3.121 327.200 0.000 0.000 1.465 0.000 42.992 52.383 3.160 332.000 0.000 0.000 1.193 0.000 42.977 52.680 3.150 336.800 0.000 0.000 1.054 0.000 43.001 52.851 3.093 341.600 0.000 0.000 1.067 0.000 43.201 52.712 3.019 346.400 0.000 0.000 1.207 0.000 43.364 52.472 2.956 351.200 0.000 0.000 1.417 0.000 43.669 51.989 2.926 356.000 0.000 0.000 1.881 0.000 43.906 51.356 2.856 360.800 0.000 0.000 3.030 0.000 44.273 49.953 2.743 365.600 0.000 0.000 5.383 0.000 45.363 46.693 2.561 370.400 0.000 0.000 8.197 0.000 47.051 42.423 2.328 375.200 0.000 0.000 9.970 0.000 47.730 40.198 2.101 380.000 0.000 0.000 10.646 0.000 48.153 39.175 2.026 384.800 0.000 0.000 10.543 0.000 48.200 39.224 2.032 389.600 0.000 0.000 10.205 0.000 47.938 39.844 2.013 394.400 0.000 0.000 9.594 0.000 47.662 40.681 2.063 399.200 0.000 0.000 8.726 0.000 46.739 42.463 2.072 1 COMPARISON SPECTRA NUMBER 8 RESIDUAL 250.40 *L 2 1 S * 1.6201D-04 255.20 *L 2 1 S *-5.9793D-04 260.00 *L 2 1 S *-5.4924D-04 264.80 *L 2 1 S *-3.4615D-04 269.60 *L 2 1 S *-1.7685D-04 274.40 *L + 2 1 + +S + + + + + + *-4.9210D-04 279.20 *L 2 1 S *-6.5868D-04 284.00 *L 2 1 TE *-9.8934D-04 288.80 *L 2 1 S *-8.7221D-04 293.60 *L 2 1 S *-1.8192D-03 298.40 *L 2 1 S * 1.7307D-04 303.20 *L 2 1 S *-1.1258D-03 308.00 *L 2 1 TE *-2.2348D-03 312.80 *L 2 1 S *-2.1003D-04 317.60 *L 2 1 S *-5.1780D-04 322.40 *L + 2 + + S + + + + + + * 2.6918D-04 327.20 * 2 1 S * 1.3571D-05 332.00 * 2 1 S *-8.6636D-04 336.80 * 2 1 S *-6.1544D-04 341.60 * 2 1 S *-1.2097D-04 346.40 * 2 1 S *-8.5886D-05 351.20 * 2 1 S *-2.8545D-04 356.00 * 2 1 S *-6.0480D-04 360.80 * 21 S *-2.4851D-04 365.60 * 21 S *-2.4644D-04 370.40 *21 S + + + + + + + + + *-2.4779D-04 375.20 *21S *-1.6208D-04 380.00 ** S *-2.8629D-04 384.80 ** S *-1.9925D-04 389.60 *1 S *-2.7255D-04 394.40 *1S *-3.8828D-04 399.20 *1S *-2.7269D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 8 = 7.3032D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 250.400 0.000 0.000 4.532 0.000 53.474 40.558 1.436 255.200 0.000 0.000 7.122 0.000 54.042 37.542 1.293 260.000 0.000 0.000 9.109 0.000 54.529 35.198 1.165 264.800 0.000 0.000 8.020 0.000 54.514 36.288 1.178 269.600 0.000 0.000 5.808 0.000 54.247 38.683 1.262 274.400 0.000 0.000 4.488 0.000 54.004 40.199 1.310 279.200 0.000 0.000 3.987 0.000 53.880 40.767 1.366 284.000 0.000 0.000 3.763 0.000 53.749 41.079 1.409 288.800 0.000 0.000 3.639 0.000 53.587 41.338 1.437 293.600 0.000 0.000 3.589 0.000 53.431 41.503 1.477 298.400 0.000 0.000 3.599 0.000 53.236 41.649 1.516 303.200 0.000 0.000 3.604 0.000 53.087 41.737 1.572 308.000 0.000 0.000 3.592 0.000 52.750 42.041 1.617 312.800 0.000 0.000 3.513 0.000 52.566 42.232 1.689 317.600 0.000 0.000 3.340 0.000 52.302 42.620 1.738 322.400 0.000 0.000 3.029 0.000 52.085 43.113 1.772 327.200 0.000 0.000 2.590 0.000 52.098 43.513 1.799 332.000 0.000 0.000 2.114 0.000 52.215 43.873 1.798 336.800 0.000 0.000 1.871 0.000 52.299 44.062 1.768 341.600 0.000 0.000 1.891 0.000 52.486 43.899 1.724 346.400 0.000 0.000 2.135 0.000 52.574 43.608 1.684 351.200 0.000 0.000 2.497 0.000 52.773 43.068 1.661 356.000 0.000 0.000 3.299 0.000 52.774 42.314 1.613 360.800 0.000 0.000 5.249 0.000 52.565 40.655 1.531 365.600 0.000 0.000 9.085 0.000 52.488 37.035 1.392 370.400 0.000 0.000 13.409 0.000 52.757 32.607 1.227 375.200 0.000 0.000 16.015 0.000 52.556 30.342 1.087 380.000 0.000 0.000 16.975 0.000 52.632 29.352 1.040 384.800 0.000 0.000 16.824 0.000 52.722 29.410 1.044 389.600 0.000 0.000 16.345 0.000 52.631 29.986 1.038 394.400 0.000 0.000 15.463 0.000 52.657 30.809 1.071 399.200 0.000 0.000 14.215 0.000 52.193 32.505 1.087 1 COMPARISON SPECTRA NUMBER 9 RESIDUAL 250.40 * L 2 1 S *-3.4444D-04 255.20 * L 2 1 S * 7.7183D-04 260.00 * L 2 1 S *-1.7969D-04 264.80 * L 2 1 S *-4.0407D-04 269.60 * L 2 1 S * 2.5970D-04 274.40 * L + 1+ +ET + + + + + + * 1.1444D-03 279.20 * L 2 1 S * 5.4830D-04 284.00 * L 2 1 S *-2.6213D-04 288.80 * L 2 1 S * 8.0008D-04 293.60 * L 2 1 S *-6.1021D-04 298.40 * L 2 1 S *-3.1416D-04 303.20 * L 2 1 S * 4.1345D-04 308.00 * L 2 1 S * 6.9132D-04 312.80 * L 2 1 S *-6.2631D-04 317.60 * L 2 1 S *-1.3763D-03 322.40 *L + 2 + 1 + S + + + + + + *-1.8040D-05 327.20 *L 2 1 S * 2.3214D-04 332.00 * 2 1 S * 2.0388D-04 336.80 * 2 1 S * 4.5267D-04 341.60 * 2 1 S * 6.9109D-04 346.40 * 2 1 S *-1.2438D-03 351.20 * 2 1 S *-1.5197D-04 356.00 * 2 1 S *-2.5161D-04 360.80 * 2 1 S * 7.9825D-05 365.60 ** 1 S *-4.0558D-04 370.40 **1 S + + + + + + + + + *-2.6089D-04 375.20 *L1 S *-2.8444D-04 380.00 *L1 S *-3.0292D-04 384.80 * 1S *-2.8340D-04 389.60 *1 S *-1.6155D-04 394.40 *1 S *-1.5563D-04 399.20 *1S *-6.1938D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 9 = 5.7717D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 250.400 0.000 0.000 7.380 0.000 60.237 31.608 0.774 255.200 0.000 0.000 11.322 0.000 59.433 28.564 0.681 260.000 0.000 0.000 14.218 0.000 58.885 26.296 0.602 264.800 0.000 0.000 12.631 0.000 59.400 27.355 0.614 269.600 0.000 0.000 9.327 0.000 60.269 29.733 0.671 274.400 0.000 0.000 7.294 0.000 60.728 31.273 0.705 279.200 0.000 0.000 6.511 0.000 60.881 31.868 0.739 284.000 0.000 0.000 6.160 0.000 60.883 32.192 0.764 288.800 0.000 0.000 5.968 0.000 60.802 32.449 0.780 293.600 0.000 0.000 5.893 0.000 60.690 32.614 0.803 298.400 0.000 0.000 5.913 0.000 60.511 32.752 0.825 303.200 0.000 0.000 5.925 0.000 60.379 32.840 0.856 308.000 0.000 0.000 5.914 0.000 60.078 33.126 0.882 312.800 0.000 0.000 5.793 0.000 59.959 33.326 0.922 317.600 0.000 0.000 5.521 0.000 59.810 33.718 0.951 322.400 0.000 0.000 5.025 0.000 59.772 34.229 0.973 327.200 0.000 0.000 4.312 0.000 60.016 34.680 0.992 332.000 0.000 0.000 3.534 0.000 60.375 35.096 0.995 336.800 0.000 0.000 3.132 0.000 60.578 35.310 0.980 341.600 0.000 0.000 3.162 0.000 60.737 35.145 0.955 346.400 0.000 0.000 3.561 0.000 60.685 34.824 0.930 351.200 0.000 0.000 4.151 0.000 60.677 34.258 0.914 356.000 0.000 0.000 5.444 0.000 60.252 33.422 0.881 360.800 0.000 0.000 8.524 0.000 59.055 31.599 0.823 365.600 0.000 0.000 14.289 0.000 57.109 27.877 0.725 370.400 0.000 0.000 20.341 0.000 55.368 23.675 0.616 375.200 0.000 0.000 23.811 0.000 54.061 21.592 0.535 380.000 0.000 0.000 25.044 0.000 53.721 20.727 0.508 384.800 0.000 0.000 24.843 0.000 53.860 20.786 0.511 389.600 0.000 0.000 24.231 0.000 53.981 21.278 0.510 394.400 0.000 0.000 23.081 0.000 54.378 22.011 0.529 399.200 0.000 0.000 21.459 0.000 54.511 23.486 0.543 1 COMPARISON SPECTRA NUMBER 10 RESIDUAL 250.40 * L 2 1 S * 3.1965D-04 255.20 * L2 1 S *-3.7986D-04 260.00 * * 1 S *-1.1037D-03 264.80 * * 1 S *-4.1443D-04 269.60 * L 2 1 S *-1.8601D-05 274.40 * L 2 + +1 + S + + + + + + *-4.9805D-04 279.20 * L 2 1 S * 9.7553D-04 284.00 * L 2 1 S * 1.4619D-03 288.80 * L 2 1 S *-5.6294D-04 293.60 * L 2 1 S * 1.4198D-03 298.40 * L 2 1 S *-2.2064D-04 303.20 * L 2 1 S * 6.1854D-04 308.00 * L 2 1 S * 7.2294D-04 312.80 * L 2 1 S * 8.2037D-04 317.60 * L 2 1 S * 8.4025D-04 322.40 * L 2+ + 1 + S + + + + + + * 7.3114D-04 327.20 * L 2 1 S *-6.2748D-04 332.00 *L 2 1 S * 1.9906D-04 336.80 *L 2 1 S * 3.3940D-04 341.60 *L 2 1 ET * 1.2782D-03 346.40 *L 2 1 S *-4.2040D-04 351.20 *L 2 1 S * 5.7126D-04 356.00 *L 2 1 S *-5.7196D-05 360.80 *L2 1 S * 2.1708D-05 365.60 ** 1 S *-1.2003D-04 370.40 *L 1 S + + + + + + + + + *-2.5282D-04 375.20 *L1 S *-2.3456D-04 380.00 *L1 S *-3.2705D-04 384.80 *L1 S *-8.4765D-05 389.60 *L1 S *-2.1231D-04 394.40 ** S *-6.5164D-05 399.20 *1 S *-1.2687D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 10 = 6.7405D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 250.400 0.000 0.000 11.453 0.000 64.672 23.477 0.398 255.200 0.000 0.000 17.067 0.000 61.983 20.609 0.340 260.000 0.000 0.000 20.988 0.000 60.138 18.580 0.294 264.800 0.000 0.000 18.847 0.000 61.315 19.535 0.303 269.600 0.000 0.000 14.244 0.000 63.681 21.735 0.339 274.400 0.000 0.000 11.307 0.000 65.128 23.203 0.362 279.200 0.000 0.000 10.154 0.000 65.680 23.785 0.382 284.000 0.000 0.000 9.634 0.000 65.873 24.097 0.396 288.800 0.000 0.000 9.351 0.000 65.909 24.335 0.405 293.600 0.000 0.000 9.243 0.000 65.856 24.484 0.417 298.400 0.000 0.000 9.278 0.000 65.694 24.599 0.429 303.200 0.000 0.000 9.302 0.000 65.577 24.676 0.445 308.000 0.000 0.000 9.295 0.000 65.326 24.920 0.459 312.800 0.000 0.000 9.118 0.000 65.294 25.107 0.481 317.600 0.000 0.000 8.715 0.000 65.314 25.474 0.497 322.400 0.000 0.000 7.966 0.000 65.553 25.971 0.511 327.200 0.000 0.000 6.871 0.000 66.158 26.448 0.523 332.000 0.000 0.000 5.660 0.000 66.905 26.907 0.528 336.800 0.000 0.000 5.030 0.000 67.307 27.142 0.521 341.600 0.000 0.000 5.074 0.000 67.426 26.992 0.507 346.400 0.000 0.000 5.696 0.000 67.151 26.659 0.493 351.200 0.000 0.000 6.606 0.000 66.814 26.098 0.482 356.000 0.000 0.000 8.585 0.000 65.730 25.225 0.460 360.800 0.000 0.000 13.159 0.000 63.072 23.348 0.421 365.600 0.000 0.000 21.205 0.000 58.636 19.802 0.356 370.400 0.000 0.000 28.983 0.000 54.580 16.146 0.291 375.200 0.000 0.000 33.198 0.000 52.146 14.409 0.247 380.000 0.000 0.000 34.640 0.000 51.406 13.722 0.233 384.800 0.000 0.000 34.397 0.000 51.593 13.775 0.234 389.600 0.000 0.000 33.687 0.000 51.919 14.158 0.235 394.400 0.000 0.000 32.321 0.000 52.681 14.753 0.245 399.200 0.000 0.000 30.399 0.000 53.422 15.924 0.255 1 COMPARISON SPECTRA NUMBER 11 RESIDUAL 250.40 * L2 1 S *-4.5896D-05 255.20 * 2 L 1 S * 5.4143D-04 260.00 * 2 L 1 S * 4.2504D-04 264.80 * 2 L 1 S * 4.6739D-04 269.60 * 2L 1 S *-1.0113D-04 274.40 * L 2 + +1 + S + + + + + + *-2.3274D-05 279.20 * L 2 1 S *-1.9836D-05 284.00 * L 2 1 S * 1.5780D-03 288.80 * L 2 1 S *-1.7895D-04 293.60 * L 2 1 S * 1.0492D-03 298.40 * L 2 1 S * 6.9680D-04 303.20 * L 2 1 S * 5.9700D-04 308.00 * L 2 1 S *-4.0048D-04 312.80 * L 2 1 S * 7.0161D-05 317.60 * L 2 1 S *-7.4552D-05 322.40 * L 2 + + 1 + S + + + + + + * 1.2421D-03 327.20 * L 2 1 S *-1.0338D-04 332.00 * L 2 1 S * 6.6311D-04 336.80 *L 2 1 S * 8.5842D-05 341.60 *L 2 1 S *-1.0076D-05 346.40 *L 2 1 S * 1.0160D-03 351.20 *L 2 1 S *-2.1455D-04 356.00 *L 2 1 S * 4.6882D-04 360.80 *L2 1 S *-3.3869D-04 365.60 *2L 1 S * 7.0157D-05 370.40 * L1 S + + + + + + + + + *-2.1431D-05 375.20 * * S * 1.5287D-04 380.00 * * ET * 2.1629D-04 384.80 *L1 S * 1.8573D-04 389.60 *L1 S * 1.8306D-04 394.40 ** S * 3.0094D-04 399.20 ** S * 1.1571D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 11 = 5.5715D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 250.400 0.000 0.000 14.928 0.000 66.041 18.782 0.249 255.200 0.000 0.000 21.759 0.000 61.907 16.126 0.208 260.000 0.000 0.000 26.351 0.000 59.153 14.317 0.178 264.800 0.000 0.000 23.851 0.000 60.791 15.174 0.185 269.600 0.000 0.000 18.347 0.000 64.260 17.182 0.210 274.400 0.000 0.000 14.733 0.000 66.483 18.557 0.227 279.200 0.000 0.000 13.292 0.000 67.358 19.110 0.240 284.000 0.000 0.000 12.640 0.000 67.707 19.404 0.250 288.800 0.000 0.000 12.285 0.000 67.837 19.622 0.256 293.600 0.000 0.000 12.151 0.000 67.829 19.756 0.264 298.400 0.000 0.000 12.200 0.000 67.676 19.853 0.271 303.200 0.000 0.000 12.234 0.000 67.566 19.918 0.281 308.000 0.000 0.000 12.232 0.000 67.350 20.127 0.290 312.800 0.000 0.000 12.011 0.000 67.385 20.300 0.304 317.600 0.000 0.000 11.503 0.000 67.543 20.638 0.316 322.400 0.000 0.000 10.550 0.000 68.014 21.110 0.325 327.200 0.000 0.000 9.138 0.000 68.937 21.590 0.335 332.000 0.000 0.000 7.563 0.000 70.033 22.065 0.339 336.800 0.000 0.000 6.736 0.000 70.619 22.310 0.336 341.600 0.000 0.000 6.792 0.000 70.706 22.175 0.327 346.400 0.000 0.000 7.605 0.000 70.234 21.845 0.316 351.200 0.000 0.000 8.785 0.000 69.606 21.301 0.308 356.000 0.000 0.000 11.328 0.000 67.951 20.429 0.292 360.800 0.000 0.000 17.066 0.000 64.086 18.586 0.262 365.600 0.000 0.000 26.684 0.000 57.806 15.294 0.216 370.400 0.000 0.000 35.435 0.000 52.279 12.116 0.171 375.200 0.000 0.000 39.991 0.000 49.212 10.653 0.143 380.000 0.000 0.000 41.511 0.000 48.262 10.092 0.134 384.800 0.000 0.000 41.252 0.000 48.474 10.139 0.135 389.600 0.000 0.000 40.507 0.000 48.909 10.449 0.136 394.400 0.000 0.000 39.052 0.000 49.866 10.940 0.143 399.200 0.000 0.000 37.005 0.000 50.948 11.898 0.149 1 COMPARISON SPECTRA NUMBER 12 RESIDUAL 250.40 * 2L 1 S * 1.4407D-04 255.20 * 2 L 1 S *-4.7316D-04 260.00 * 2 L 1 S *-2.2028D-04 264.80 * 2 L 1 S *-2.3480D-04 269.60 * 2 L 1 S *-2.5107D-04 274.40 * 2 L + +1 + S + + + + + + * 3.4160D-04 279.20 * 2L 1 S * 1.5260D-04 284.00 * 2L 1 S * 3.3969D-04 288.80 * * 1 S * 7.2367D-04 293.60 * L2 1 S *-5.3336D-05 298.40 * * 1 S *-1.3928D-03 303.20 * * 1 S *-6.2299D-04 308.00 * * 1 S * 7.1133D-04 312.80 * L2 1 S * 3.1674D-04 317.60 * L2 1 S *-1.2087D-03 322.40 * L2 + + 1 + S + + + + + + *-5.7696D-04 327.20 * L 2 1 S * 1.5235D-03 332.00 * L 2 1 S * 2.2718D-04 336.80 * L 2 1 S *-3.5089D-04 341.60 *L 2 1 S *-2.9341D-04 346.40 * L2 1 S * 2.4160D-04 351.20 * L2 1 S * 6.4568D-04 356.00 * * 1 S * 4.6668D-04 360.80 *2L 1 S * 1.1973D-04 365.60 * L 1 S * 1.5406D-04 370.40 * L1 S + + + + + + + + + * 2.2176D-05 375.20 * * S * 3.2399D-05 380.00 * * S *-7.6059D-05 384.80 * * S *-9.1168D-05 389.60 * * S *-2.7710D-05 394.40 ** S * 1.1978D-04 399.20 ** S * 2.5451D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 12 = 5.6525D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 250.400 0.000 0.000 18.936 0.000 66.083 14.826 0.155 255.200 0.000 0.000 26.952 0.000 60.491 12.430 0.127 260.000 0.000 0.000 32.131 0.000 56.899 10.864 0.106 264.800 0.000 0.000 29.323 0.000 58.957 11.609 0.111 269.600 0.000 0.000 22.982 0.000 63.496 13.393 0.129 274.400 0.000 0.000 18.688 0.000 66.523 14.647 0.141 279.200 0.000 0.000 16.946 0.000 67.743 15.161 0.150 284.000 0.000 0.000 16.154 0.000 68.258 15.432 0.157 288.800 0.000 0.000 15.722 0.000 68.489 15.628 0.161 293.600 0.000 0.000 15.562 0.000 68.527 15.745 0.166 298.400 0.000 0.000 15.626 0.000 68.379 15.824 0.170 303.200 0.000 0.000 15.671 0.000 68.275 15.878 0.177 308.000 0.000 0.000 15.676 0.000 68.089 16.052 0.183 312.800 0.000 0.000 15.409 0.000 68.194 16.206 0.192 317.600 0.000 0.000 14.789 0.000 68.500 16.511 0.199 322.400 0.000 0.000 13.612 0.000 69.231 16.951 0.206 327.200 0.000 0.000 11.849 0.000 70.516 17.422 0.213 332.000 0.000 0.000 9.859 0.000 72.023 17.901 0.217 336.800 0.000 0.000 8.806 0.000 72.828 18.150 0.215 341.600 0.000 0.000 8.875 0.000 72.883 18.032 0.209 346.400 0.000 0.000 9.907 0.000 72.180 17.710 0.202 351.200 0.000 0.000 11.394 0.000 71.218 17.192 0.196 356.000 0.000 0.000 14.563 0.000 68.910 16.343 0.184 360.800 0.000 0.000 21.517 0.000 63.739 14.582 0.162 365.600 0.000 0.000 32.578 0.000 55.673 11.620 0.129 370.400 0.000 0.000 42.034 0.000 48.922 8.944 0.100 375.200 0.000 0.000 46.766 0.000 45.399 7.753 0.082 380.000 0.000 0.000 48.308 0.000 44.306 7.309 0.077 384.800 0.000 0.000 48.041 0.000 44.533 7.348 0.077 389.600 0.000 0.000 47.289 0.000 45.042 7.591 0.078 394.400 0.000 0.000 45.799 0.000 46.134 7.984 0.082 399.200 0.000 0.000 43.703 0.000 47.466 8.744 0.087 1 COMPARISON SPECTRA NUMBER 13 RESIDUAL 250.40 * 2 L 1 S * 5.3690D-04 255.20 * 2 L 1 S * 3.6991D-04 260.00 * 2 L 1 S * 4.5990D-04 264.80 * 2 L 1 S * 5.5734D-04 269.60 * 2 L 1 S * 8.4769D-04 274.40 * 2 L + +1 + S + + + + + + * 2.7298D-04 279.20 * 2 L 1 ET * 4.5141D-04 284.00 * 2 L 1 S *-9.5559D-05 288.80 * 2 L 1 S * 1.1377D-03 293.60 * 2 L 1 S * 2.9146D-04 298.40 * 2 L 1 ET * 1.1437D-03 303.20 * 2 L 1 S * 2.4886D-04 308.00 * 2 L 1 S *-5.6552D-04 312.80 * 2 L 1 S *-3.4451D-04 317.60 * 2 L 1 S * 5.3035D-04 322.40 * 2 L + + 1 + S + + + + + + *-2.1891D-04 327.20 * * 1 S * 1.0756D-03 332.00 * * 1 S *-9.1220D-04 336.80 * L2 1 S * 4.1717D-04 341.60 * L2 1 S *-5.9697D-04 346.40 * * 1 S *-1.1162D-04 351.20 * * 1 S *-1.3195D-04 356.00 * * 1 ET * 2.5005D-04 360.80 *2 L 1 S * 8.1507D-05 365.60 * L1 S * 1.3067D-04 370.40 * * S + + + + + + + + + * 5.4975D-04 375.20 * 1L S * 6.8085D-05 380.00 * 1L S * 2.8445D-04 384.80 * 1L S * 2.9066D-04 389.60 * * S * 2.2567D-04 394.40 *1L S * 1.6913D-04 399.20 *1L S * 2.4786D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 13 = 5.4832D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 250.400 0.000 0.000 23.849 0.000 64.756 11.303 0.092 255.200 0.000 0.000 33.029 0.000 57.677 9.221 0.073 260.000 0.000 0.000 38.700 0.000 53.319 7.921 0.060 264.800 0.000 0.000 35.640 0.000 55.754 8.541 0.064 269.600 0.000 0.000 28.530 0.000 61.329 10.065 0.076 274.400 0.000 0.000 23.543 0.000 65.203 11.170 0.084 279.200 0.000 0.000 21.477 0.000 66.801 11.632 0.090 284.000 0.000 0.000 20.532 0.000 67.501 11.873 0.094 288.800 0.000 0.000 20.017 0.000 67.842 12.044 0.096 293.600 0.000 0.000 19.827 0.000 67.930 12.144 0.099 298.400 0.000 0.000 19.910 0.000 67.784 12.205 0.102 303.200 0.000 0.000 19.966 0.000 67.681 12.246 0.106 308.000 0.000 0.000 19.981 0.000 67.524 12.385 0.110 312.800 0.000 0.000 19.663 0.000 67.704 12.518 0.115 317.600 0.000 0.000 18.918 0.000 68.176 12.786 0.120 322.400 0.000 0.000 17.489 0.000 69.203 13.183 0.125 327.200 0.000 0.000 15.317 0.000 70.920 13.633 0.130 332.000 0.000 0.000 12.832 0.000 72.932 14.103 0.133 336.800 0.000 0.000 11.503 0.000 74.014 14.351 0.133 341.600 0.000 0.000 11.587 0.000 74.033 14.251 0.129 346.400 0.000 0.000 12.886 0.000 73.046 13.944 0.124 351.200 0.000 0.000 14.739 0.000 71.678 13.463 0.120 356.000 0.000 0.000 18.633 0.000 68.598 12.658 0.111 360.800 0.000 0.000 26.892 0.000 61.980 11.032 0.096 365.600 0.000 0.000 39.256 0.000 52.195 8.476 0.073 370.400 0.000 0.000 49.129 0.000 44.488 6.328 0.055 375.200 0.000 0.000 53.866 0.000 40.684 5.406 0.045 380.000 0.000 0.000 55.374 0.000 39.514 5.071 0.041 384.800 0.000 0.000 55.109 0.000 39.746 5.103 0.042 389.600 0.000 0.000 54.377 0.000 40.297 5.284 0.042 394.400 0.000 0.000 52.907 0.000 41.465 5.583 0.045 399.200 0.000 0.000 50.837 0.000 42.958 6.157 0.047 1 COMPARISON SPECTRA NUMBER 14 RESIDUAL 250.40 * 2 L 1 S * 5.1171D-04 255.20 * 2 L 1 S *-8.2626D-05 260.00 *2 L1 S * 8.6784D-04 264.80 *2 L 1 S * 5.7734D-04 269.60 * 2 L 1 S * 4.1378D-04 274.40 * 2 + + + S + + + + + + * 5.4658D-04 279.20 * 2 L 1 S * 5.3990D-04 284.00 * 2 L 1 S *-4.8625D-04 288.80 * 2 L 1 S *-3.2554D-04 293.60 * 2 L 1 ET * 7.3442D-04 298.40 * 2 L 1 S * 1.1060D-03 303.20 * 2 L 1 S * 1.2680D-05 308.00 * 2 L 1 S * 7.6827D-04 312.80 * 2 L 1 S * 5.9203D-04 317.60 * 2 L 1 S * 5.3977D-04 322.40 * 2 L + + 1 + S + + + + + + *-7.0579D-04 327.20 * 2 L 1 S *-1.0522D-03 332.00 * 2 L 1 S * 9.9338D-04 336.80 * 2L 1 S *-6.3722D-04 341.60 * 2L 1 S *-1.0234D-03 346.40 * 2L 1 S * 1.2341D-03 351.20 *2 L 1 S *-1.7812D-04 356.00 *2 L 1 S * 7.5467D-05 360.80 * L 1 S * 2.3654D-04 365.60 * * S * 2.7648D-04 370.40 * 1L S + + + + + + + + + * 9.8536D-05 375.20 * 1 L S * 2.5150D-04 380.00 * 1 L S * 2.7843D-04 384.80 * 1 L S * 3.1002D-04 389.60 * 1L S * 1.8492D-04 394.40 *1 L S * 7.5904D-05 399.20 *1L S * 1.2615D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 14 = 6.2958D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 250.400 0.000 0.000 30.318 0.000 61.590 8.043 0.049 255.200 0.000 0.000 40.590 0.000 53.030 6.343 0.038 260.000 0.000 0.000 46.598 0.000 48.033 5.339 0.030 264.800 0.000 0.000 43.378 0.000 50.770 5.819 0.033 269.600 0.000 0.000 35.627 0.000 57.298 7.035 0.040 274.400 0.000 0.000 29.948 0.000 62.054 7.953 0.045 279.200 0.000 0.000 27.533 0.000 64.071 8.347 0.048 284.000 0.000 0.000 26.418 0.000 64.980 8.551 0.051 288.800 0.000 0.000 25.809 0.000 65.446 8.693 0.052 293.600 0.000 0.000 25.587 0.000 65.587 8.772 0.054 298.400 0.000 0.000 25.691 0.000 65.439 8.815 0.055 303.200 0.000 0.000 25.762 0.000 65.336 8.845 0.057 308.000 0.000 0.000 25.789 0.000 65.203 8.948 0.059 312.800 0.000 0.000 25.413 0.000 65.468 9.056 0.062 317.600 0.000 0.000 24.527 0.000 66.129 9.279 0.065 322.400 0.000 0.000 22.803 0.000 67.507 9.622 0.068 327.200 0.000 0.000 20.138 0.000 69.759 10.032 0.071 332.000 0.000 0.000 17.030 0.000 72.419 10.477 0.074 336.800 0.000 0.000 15.344 0.000 73.866 10.716 0.074 341.600 0.000 0.000 15.448 0.000 73.845 10.635 0.072 346.400 0.000 0.000 17.092 0.000 72.486 10.353 0.069 351.200 0.000 0.000 19.406 0.000 70.606 9.922 0.066 356.000 0.000 0.000 24.171 0.000 66.577 9.192 0.060 360.800 0.000 0.000 33.835 0.000 58.344 7.770 0.050 365.600 0.000 0.000 47.250 0.000 47.002 5.710 0.037 370.400 0.000 0.000 57.141 0.000 38.712 4.120 0.027 375.200 0.000 0.000 61.667 0.000 34.847 3.464 0.021 380.000 0.000 0.000 63.073 0.000 33.673 3.234 0.020 384.800 0.000 0.000 62.824 0.000 33.900 3.256 0.020 389.600 0.000 0.000 62.144 0.000 34.456 3.380 0.020 394.400 0.000 0.000 60.761 0.000 35.628 3.589 0.021 399.200 0.000 0.000 58.810 0.000 37.181 3.987 0.023 1 COMPARISON SPECTRA NUMBER 15 RESIDUAL 250.40 *2 L 1 S *-1.6360D-04 255.20 *2 1L S * 3.1447D-04 260.00 *2 1 L S * 8.2544D-04 264.80 *2 1 L S * 1.2875D-04 269.60 *2 L 1 S *-2.5484D-05 274.40 *2 + L 1+ + S + + + + + + *-7.8095D-04 279.20 * 2 L 1 S *-6.7654D-04 284.00 * 2 L 1 S *-4.6321D-04 288.80 * 2 L 1 S *-6.7757D-04 293.60 * 2 L 1 TE *-1.6070D-03 298.40 * 2 L 1 S * 1.3063D-03 303.20 * 2 L 1 S *-9.5547D-04 308.00 * 2 L 1 TE *-7.4778D-04 312.80 * 2 L 1 S * 7.6039D-04 317.60 * 2 L 1 S * 6.6541D-04 322.40 * 2 + + 1 + S + + + + + + *-9.9682D-05 327.20 * 2 L 1 S *-2.9144D-04 332.00 *2 L 1 S * 7.2003D-05 336.80 *2 L 1 S * 4.9437D-04 341.60 *2 L 1 S * 2.6794D-04 346.40 *2 L 1 S * 2.1995D-04 351.20 *2 L 1 S *-1.3819D-04 356.00 *2 L 1 S *-2.9587D-04 360.80 * L1 S * 1.6372D-04 365.60 * 1L S * 2.9284D-04 370.40 * 1 L S + + + + + + + + + * 3.1102D-04 375.20 * 1 L S * 2.3910D-04 380.00 * 1 L S * 3.7410D-04 384.80 * 1 L S * 6.6836D-05 389.60 *1 L S * 1.4438D-04 394.40 *1 L S * 8.8154D-05 399.20 *1 L S * 2.0342D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 15 = 5.9884D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 250.400 0.000 0.000 37.878 0.000 56.650 5.447 0.024 255.200 0.000 0.000 48.854 0.000 46.990 4.138 0.018 260.000 0.000 0.000 54.908 0.000 41.669 3.410 0.014 264.800 0.000 0.000 51.689 0.000 44.538 3.758 0.015 269.600 0.000 0.000 43.639 0.000 51.671 4.671 0.019 274.400 0.000 0.000 37.453 0.000 57.134 5.391 0.022 279.200 0.000 0.000 34.744 0.000 59.523 5.709 0.024 284.000 0.000 0.000 33.477 0.000 60.623 5.874 0.026 288.800 0.000 0.000 32.785 0.000 61.204 5.985 0.026 293.600 0.000 0.000 32.534 0.000 61.394 6.045 0.027 298.400 0.000 0.000 32.657 0.000 61.241 6.074 0.028 303.200 0.000 0.000 32.743 0.000 61.135 6.093 0.029 308.000 0.000 0.000 32.783 0.000 61.021 6.165 0.030 312.800 0.000 0.000 32.355 0.000 61.364 6.249 0.032 317.600 0.000 0.000 31.338 0.000 62.204 6.426 0.033 322.400 0.000 0.000 29.331 0.000 63.927 6.708 0.035 327.200 0.000 0.000 26.166 0.000 66.731 7.065 0.037 332.000 0.000 0.000 22.392 0.000 70.102 7.467 0.039 336.800 0.000 0.000 20.306 0.000 71.968 7.686 0.039 341.600 0.000 0.000 20.433 0.000 71.906 7.624 0.038 346.400 0.000 0.000 22.461 0.000 70.129 7.374 0.036 351.200 0.000 0.000 25.271 0.000 67.692 7.003 0.034 356.000 0.000 0.000 30.912 0.000 62.686 6.371 0.031 360.800 0.000 0.000 41.762 0.000 53.016 5.198 0.025 365.600 0.000 0.000 55.612 0.000 40.728 3.643 0.017 370.400 0.000 0.000 65.018 0.000 32.429 2.541 0.012 375.200 0.000 0.000 69.128 0.000 28.758 2.105 0.010 380.000 0.000 0.000 70.375 0.000 27.661 1.955 0.009 384.800 0.000 0.000 70.152 0.000 27.868 1.971 0.009 389.600 0.000 0.000 69.551 0.000 28.390 2.050 0.009 394.400 0.000 0.000 68.313 0.000 29.490 2.187 0.010 399.200 0.000 0.000 66.563 0.000 30.981 2.446 0.010 1 COMPARISON SPECTRA NUMBER 16 RESIDUAL 250.40 *2 1L S *-1.3624D-03 255.20 * 1 L S *-8.4847D-04 260.00 * 1 L S *-1.1443D-03 264.80 * 1 L S *-1.2210D-03 269.60 * 1 L S *-1.3858D-03 274.40 *2 + * + + S + + + + + + *-7.2070D-04 279.20 *2 L 1 S *-1.7034D-03 284.00 *2 L 1 S *-1.9091D-03 288.80 *2 L 1 S *-7.2362D-04 293.60 *2 L 1 S *-3.9125D-04 298.40 *2 L 1 S *-2.0659D-03 303.20 *2 L 1 S * 9.4276D-06 308.00 *2 L 1 S * 8.8036D-05 312.80 *2 L 1 S *-1.8586D-03 317.60 *2 L 1 S *-2.4432D-04 322.40 *2 + L 1+ + S + + + + + + *-6.4788D-04 327.20 *2 L 1 S *-8.8680D-04 332.00 *2 L 1 S *-8.6446D-04 336.80 * L 1 S *-2.4807D-04 341.60 * L 1 S * 9.5617D-05 346.40 * L 1 S *-1.7573D-03 351.20 * L 1 S *-2.3300D-04 356.00 * L 1 S *-3.1869D-04 360.80 * 1L S *-3.0924D-04 365.60 * 1 L S *-3.8677D-04 370.40 * 1 L + + + + + + + + + *-3.9207D-04 375.20 * 1 L S *-2.2532D-04 380.00 *1 L S *-4.2815D-04 384.80 *1 L S *-4.5407D-04 389.60 *1 LS *-3.0122D-04 394.40 *1 L S *-4.5293D-04 399.20 *1 L S *-5.5174D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 16 = 1.0092D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 250.400 0.000 0.000 48.816 0.000 48.125 3.050 0.009 255.200 0.000 0.000 59.847 0.000 37.944 2.203 0.006 260.000 0.000 0.000 65.475 0.000 32.753 1.767 0.005 264.800 0.000 0.000 62.513 0.000 35.506 1.975 0.005 269.600 0.000 0.000 54.731 0.000 42.717 2.545 0.007 274.400 0.000 0.000 48.349 0.000 48.618 3.024 0.008 279.200 0.000 0.000 45.436 0.000 51.311 3.244 0.009 284.000 0.000 0.000 44.050 0.000 52.582 3.358 0.010 288.800 0.000 0.000 43.288 0.000 53.268 3.434 0.010 293.600 0.000 0.000 43.013 0.000 53.504 3.473 0.010 298.400 0.000 0.000 43.156 0.000 53.346 3.487 0.011 303.200 0.000 0.000 43.255 0.000 53.236 3.497 0.011 308.000 0.000 0.000 43.310 0.000 53.140 3.539 0.011 312.800 0.000 0.000 42.838 0.000 53.555 3.595 0.012 317.600 0.000 0.000 41.704 0.000 54.567 3.716 0.013 322.400 0.000 0.000 39.426 0.000 56.643 3.918 0.013 327.200 0.000 0.000 35.729 0.000 60.064 4.192 0.014 332.000 0.000 0.000 31.162 0.000 64.307 4.515 0.015 336.800 0.000 0.000 28.562 0.000 66.725 4.697 0.016 341.600 0.000 0.000 28.716 0.000 66.613 4.656 0.015 346.400 0.000 0.000 31.238 0.000 64.291 4.456 0.014 351.200 0.000 0.000 34.644 0.000 61.171 4.171 0.013 356.000 0.000 0.000 41.211 0.000 55.087 3.691 0.012 360.800 0.000 0.000 52.880 0.000 44.251 2.860 0.009 365.600 0.000 0.000 66.168 0.000 31.942 1.883 0.006 370.400 0.000 0.000 74.305 0.000 24.429 1.262 0.004 375.200 0.000 0.000 77.670 0.000 21.299 1.027 0.003 380.000 0.000 0.000 78.666 0.000 20.381 0.950 0.003 384.800 0.000 0.000 78.487 0.000 20.553 0.958 0.003 389.600 0.000 0.000 78.008 0.000 20.990 0.999 0.003 394.400 0.000 0.000 77.012 0.000 21.914 1.071 0.003 399.200 0.000 0.000 75.596 0.000 23.194 1.207 0.003 1 COMPARISON SPECTRA NUMBER 17 RESIDUAL 250.40 * 1 L S * 4.3541D-04 255.20 * 1 L S * 2.6344D-04 260.00 * 1 L S * 2.2412D-05 264.80 * 1 L S * 3.0779D-04 269.60 * 1 L S * 4.3421D-04 274.40 * 1 + + + L S + + + + + + * 3.6906D-04 279.20 * 1 L S * 7.1617D-04 284.00 * 1 L S * 9.1919D-04 288.80 * 1 L S * 3.7937D-04 293.60 * 1 L S * 3.3477D-04 298.40 * 1 L S * 1.6689D-04 303.20 * 1 L S * 2.5527D-04 308.00 * 1 L S * 1.9381D-05 312.80 * 1 L S * 4.4259D-04 317.60 * 1 L S *-1.8284D-04 322.40 * 1 + + L + S + + + + + + * 4.6490D-04 327.20 * 1 L S * 4.2060D-04 332.00 * 1 L S * 1.9445D-04 336.80 * 1 L S * 4.0843D-05 341.60 * 1 L S * 1.7505D-04 346.40 * 1 L S * 3.8858D-04 351.20 * 1 L S * 1.2931D-04 356.00 * 1 L S * 9.1515D-05 360.80 *1 L S * 2.8068D-05 365.60 * LS *-1.8800D-05 370.40 * + LS + + + + + + + + *-2.4089D-05 375.20 * LS *-4.7270D-05 380.00 * S *-2.8713D-05 384.80 * LS * 6.7114D-05 389.60 * S * 1.0528D-05 394.40 * LS * 9.8054D-05 399.20 * S * 1.0878D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 17 = 3.3659D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 250.400 0.000 0.000 89.018 0.000 10.897 0.086 0.000 255.200 0.000 0.000 92.653 0.000 7.294 0.053 0.000 260.000 0.000 0.000 94.115 0.000 5.846 0.039 0.000 264.800 0.000 0.000 93.370 0.000 6.585 0.045 0.000 269.600 0.000 0.000 91.106 0.000 8.829 0.065 0.000 274.400 0.000 0.000 88.824 0.000 11.090 0.086 0.000 279.200 0.000 0.000 87.618 0.000 12.286 0.096 0.000 284.000 0.000 0.000 87.003 0.000 12.895 0.102 0.000 288.800 0.000 0.000 86.654 0.000 13.240 0.106 0.000 293.600 0.000 0.000 86.528 0.000 13.364 0.108 0.000 298.400 0.000 0.000 86.600 0.000 13.292 0.108 0.000 303.200 0.000 0.000 86.650 0.000 13.242 0.108 0.000 308.000 0.000 0.000 86.685 0.000 13.206 0.109 0.000 312.800 0.000 0.000 86.466 0.000 13.422 0.112 0.000 317.600 0.000 0.000 85.923 0.000 13.959 0.118 0.000 322.400 0.000 0.000 84.752 0.000 15.119 0.130 0.000 327.200 0.000 0.000 82.608 0.000 17.243 0.149 0.000 332.000 0.000 0.000 79.462 0.000 20.361 0.177 0.000 336.800 0.000 0.000 77.363 0.000 22.441 0.196 0.000 341.600 0.000 0.000 77.487 0.000 22.319 0.194 0.000 346.400 0.000 0.000 79.507 0.000 20.318 0.175 0.000 351.200 0.000 0.000 81.894 0.000 17.954 0.152 0.000 356.000 0.000 0.000 85.664 0.000 14.218 0.118 0.000 360.800 0.000 0.000 90.519 0.000 9.405 0.075 0.000 365.600 0.000 0.000 94.306 0.000 5.653 0.041 0.000 370.400 0.000 0.000 96.054 0.000 3.921 0.025 0.000 375.200 0.000 0.000 96.688 0.000 3.292 0.020 0.000 380.000 0.000 0.000 96.866 0.000 3.116 0.018 0.000 384.800 0.000 0.000 96.833 0.000 3.148 0.018 0.000 389.600 0.000 0.000 96.749 0.000 3.232 0.019 0.000 394.400 0.000 0.000 96.567 0.000 3.412 0.021 0.000 399.200 0.000 0.000 96.307 0.000 3.669 0.024 0.000