1 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 Metho Irča 10A METAL1 METAL2 LIGAND1 LIGAND2 PROTON HYDROXO ******** ******** ********* ********* ******** ********* ABSENT ABSENT meto ABSENT H ABSENT SPECIES FORMULA LOG BETA F OR V MOL.ABS. 1 meto(1)H(1)................... 10.6600 VARY VARY 2 meto(1)H(2)................... 20.0200 VARY VARY 3 meto(1)H(3)................... 25.9200 VARY VARY 4 meto(1)H(4)................... 29.4000 VARY VARY NUMBER OF METALS = 0 NUMBER OF LIGANDS = 1 NUMBER OF COMPLEXES = 4 NUMBER OF CONSTANT TO BE VARIED = 4 NUMBER OF SETS OF MOLAR ABSORPTIVITIES TO BE FOUND = 5 THE FOLLOWING#MOL. ABS. OF THE COMPONENT(S) WILL BE VARIED. I.E... meto 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 -1.000000000000000 1.000000000000000 2.000000000000000 3.000000000000000 4.000000000000000 *** BRONSTED CONSTANTS WILL BE CALCULATED *** NUMBER OF CYCLES DESIRED = 99 TEMPERATURE IS 25.0DEGREE C SPECIAL REGION COVERED IS 250.3 TO 342.5 AT 5.1 INTERVALS ABSORBANCE MATRIX FOR 38 SOLUTIONS AND 19 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 1 .5028 .4190 .3105 .2309 .1816 .1493 .1345 .1280 .1215 .1147 .1055 .0936 .0797 .0624 .0432 .0278 .0155 .0072 .0037 2 .5146 .4275 .3198 .2436 .1956 .1598 .1426 .1368 .1322 .1279 .1217 .1118 .0981 .0792 .0571 .0371 .0218 .0118 .0075 3 .5173 .4295 .3240 .2493 .2007 .1623 .1440 .1386 .1346 .1318 .1268 .1180 .1046 .0846 .0610 .0389 .0220 .0111 .0062 4 .5149 .4274 .3245 .2519 .2042 .1642 .1458 .1402 .1370 .1346 .1303 .1221 .1089 .0894 .0645 .0422 .0240 .0129 .0080 5 .5114 .4244 .3239 .2532 .2060 .1658 .1462 .1407 .1374 .1355 .1314 .1240 .1110 .0908 .0656 .0430 .0245 .0129 .0077 6 .5065 .4204 .3226 .2545 .2081 .1669 .1471 .1413 .1380 .1361 .1324 .1248 .1122 .0925 .0675 .0440 .0255 .0136 .0083 7 .4992 .4150 .3209 .2562 .2109 .1692 .1480 .1415 .1379 .1359 .1322 .1252 .1130 .0937 .0680 .0452 .0265 .0145 .0093 8 .4929 .4100 .3196 .2574 .2130 .1706 .1488 .1415 .1377 .1355 .1316 .1247 .1128 .0940 .0682 .0460 .0269 .0151 .0094 9 .4847 .4040 .3182 .2610 .2177 .1741 .1502 .1419 .1371 .1343 .1300 .1231 .1117 .0929 .0686 .0464 .0276 .0159 .0104 10 .4753 .3973 .3183 .2645 .2224 .1776 .1524 .1422 .1364 .1323 .1278 .1207 .1097 .0921 .0681 .0466 .0285 .0170 .0114 11 .4643 .3897 .3173 .2704 .2295 .1826 .1547 .1425 .1353 .1300 .1244 .1170 .1069 .0900 .0672 .0465 .0290 .0174 .0123 12 .4526 .3811 .3161 .2739 .2349 .1866 .1564 .1424 .1334 .1271 .1206 .1134 .1034 .0874 .0666 .0459 .0294 .0183 .0131 13 .4316 .3643 .3050 .2668 .2292 .1830 .1527 .1380 .1287 .1221 .1153 .1081 .0990 .0839 .0642 .0448 .0292 .0186 .0134 14 .4224 .3566 .2993 .2626 .2267 .1801 .1503 .1360 .1264 .1200 .1132 .1062 .0971 .0827 .0629 .0448 .0292 .0187 .0138 15 .4106 .3469 .2916 .2566 .2218 .1764 .1470 .1331 .1238 .1170 .1107 .1036 .0948 .0807 .0618 .0439 .0287 .0187 .0138 16 .3938 .3328 .2803 .2464 .2134 .1693 .1422 .1283 .1196 .1133 .1070 .1000 .0916 .0780 .0600 .0430 .0281 .0186 .0139 17 .3769 .3186 .2688 .2367 .2045 .1635 .1365 .1237 .1153 .1092 .1033 .0967 .0885 .0754 .0578 .0413 .0278 .0185 .0139 18 .3661 .3097 .2613 .2304 .1994 .1587 .1335 .1207 .1127 .1070 .1011 .0944 .0864 .0737 .0566 .0409 .0274 .0186 .0142 19 .3568 .3020 .2548 .2247 .1945 .1550 .1307 .1183 .1101 .1047 .0988 .0923 .0844 .0717 .0554 .0400 .0272 .0186 .0144 20 .3493 .2954 .2492 .2193 .1900 .1524 .1278 .1158 .1076 .1021 .0958 .0894 .0814 .0695 .0534 .0389 .0268 .0184 .0145 21 .3485 .2942 .2479 .2186 .1887 .1526 .1281 .1155 .1073 .1014 .0956 .0890 .0810 .0696 .0537 .0394 .0275 .0193 .0150 22 .3511 .2961 .2497 .2200 .1908 .1536 .1292 .1161 .1078 .1017 .0957 .0892 .0816 .0697 .0542 .0399 .0279 .0198 .0156 23 .3546 .2978 .2515 .2218 .1925 .1559 .1310 .1174 .1087 .1028 .0970 .0912 .0836 .0721 .0565 .0419 .0297 .0211 .0164 24 .3572 .2984 .2523 .2229 .1944 .1578 .1323 .1183 .1091 .1033 .0983 .0931 .0864 .0746 .0591 .0439 .0316 .0224 .0172 25 .3647 .3034 .2567 .2275 .1994 .1616 .1351 .1205 .1106 .1050 .1004 .0960 .0894 .0783 .0618 .0465 .0332 .0236 .0183 26 .3819 .3136 .2661 .2373 .2090 .1704 .1418 .1248 .1145 .1091 .1064 .1039 .0983 .0873 .0699 .0532 .0383 .0274 .0208 27 .4000 .3255 .2768 .2478 .2200 .1790 .1485 .1301 .1182 .1136 .1120 .1111 .1065 .0953 .0770 .0590 .0423 .0303 .0226 28 .4274 .3460 .2946 .2645 .2351 .1912 .1586 .1379 .1257 .1209 .1202 .1202 .1160 .1042 .0849 .0641 .0464 .0328 .0246 29 .4562 .3686 .3141 .2825 .2513 .2043 .1690 .1471 .1341 .1295 .1293 .1301 .1259 .1132 .0916 .0693 .0501 .0350 .0260 30 .4773 .3854 .3290 .2965 .2631 .2143 .1766 .1538 .1406 .1360 .1367 .1376 .1336 .1199 .0974 .0733 .0525 .0365 .0267 31 .4929 .3976 .3400 .3066 .2726 .2210 .1823 .1588 .1458 .1415 .1427 .1442 .1397 .1260 .1011 .0764 .0539 .0374 .0276 32 .5023 .4050 .3466 .3127 .2790 .2251 .1859 .1622 .1494 .1454 .1470 .1489 .1447 .1297 .1047 .0788 .0552 .0383 .0281 33 .5119 .4119 .3539 .3203 .2856 .2307 .1893 .1662 .1529 .1498 .1518 .1540 .1497 .1347 .1078 .0808 .0568 .0391 .0284 34 .5188 .4181 .3588 .3249 .2896 .2341 .1921 .1689 .1557 .1529 .1554 .1579 .1535 .1381 .1107 .0825 .0580 .0396 .0288 35 .5247 .4227 .3630 .3294 .2937 .2365 .1948 .1708 .1583 .1557 .1587 .1614 .1570 .1410 .1132 .0837 .0588 .0403 .0296 36 .5300 .4268 .3669 .3332 .2972 .2386 .1971 .1729 .1606 .1582 .1617 .1647 .1603 .1437 .1154 .0857 .0600 .0410 .0300 37 .5334 .4288 .3700 .3364 .3003 .2410 .1989 .1749 .1625 .1606 .1643 .1673 .1630 .1464 .1170 .0868 .0608 .0417 .0306 38 .5373 .4329 .3729 .3388 .3029 .2429 .2005 .1765 .1646 .1627 .1668 .1699 .1656 .1484 .1187 .0885 .0615 .0425 .0315 TRACE= .746401 FOR SECOND MOMENT OF ABSORBANCE MATRIX (SQUARE MATRIX) OF N= 19 COLUMNS AND 38 ROWS I(RANK) EIGENVALUE SUM OF EIGENV. TRACE MINUS SUM OF E. DEGREE OF FR. RESID.STAND.DEV. 1 .743344 .743344 .003058 18 .013033 2 .002660 .746003 .000398 17 .004839 3 .000357 .746360 .000041 16 .001599 4 .000036 .746396 .000005 15 .000595 5 .000005 .746401 .000000 14 .000181 6 .000000 .746401 .000000 13 .000159 7 .000000 .746401 .000000 12 .000145 8 .000000 .746401 .000000 11 .000135 9 .000000 .746401 .000000 10 .000126 10 .000000 .746401 .000000 9 .000121 11 .000000 .746401 .000000 8 .000117 12 .000000 .746401 .000000 7 .000113 13 .000000 .746401 .000000 6 .000110 14 .000000 .746401 .000000 5 .000108 15 .000000 .746401 .000000 4 .000104 16 .000000 .746401 .000000 3 .000098 17 .000000 .746401 .000000 2 .000097 18 .000000 .746401 .000000 1 .000095 SEARCH OF FATAL ABSORBANCE VALUES AND FOLLOWING CORRECTIONS SOL. WAVELENGTH AND CORRECTION 9 3 .001 19 6 .001 34 6 -.001 TRACE= .746410 FOR SECOND MOMENT OF ABSORBANCE MATRIX (SQUARE MATRIX) OF N= 19 COLUMNS AND 38 ROWS I(RANK) EIGENVALUE SUM OF EIGENV. TRACE MINUS SUM OF E. DEGREE OF FR. RESID.STAND.DEV. 1 .743353 .743353 .003057 18 .013033 2 .002659 .746012 .000398 17 .004840 3 .000357 .746370 .000041 16 .001598 4 .000036 .746405 .000005 15 .000593 5 .000005 .746410 .000000 14 .000173 6 .000000 .746410 .000000 13 .000156 7 .000000 .746410 .000000 12 .000145 8 .000000 .746410 .000000 11 .000135 9 .000000 .746410 .000000 10 .000127 10 .000000 .746410 .000000 9 .000120 11 .000000 .746410 .000000 8 .000116 12 .000000 .746410 .000000 7 .000110 13 .000000 .746410 .000000 6 .000106 14 .000000 .746410 .000000 5 .000104 15 .000000 .746410 .000000 4 .000100 16 .000000 .746410 .000000 3 .000095 17 .000000 .746410 .000000 2 .000094 18 .000000 .746410 .000000 1 .000094 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/LITER ------------- (CMS.) ------------------CONCENTRATION RATIO------------------ 1 0.0000D+00 0.0000D+00 4.2000D-05 0.0000D+00 2.210 1.000 .00 .00 .00 .00 146.81********** 2 0.0000D+00 0.0000D+00 4.2000D-05 0.0000D+00 2.291 1.000 .00 .00 .00 .00 121.83********** 3 0.0000D+00 0.0000D+00 4.2000D-05 0.0000D+00 2.419 1.000 .00 .00 .00 .00 90.73********** 4 0.0000D+00 0.0000D+00 4.2000D-05 0.0000D+00 2.613 1.000 .00 .00 .00 .00 58.04********** 5 0.0000D+00 0.0000D+00 4.2000D-05 0.0000D+00 2.765 1.000 .00 .00 .00 .00 40.90********** 6 0.0000D+00 0.0000D+00 4.2000D-05 0.0000D+00 2.941 1.000 .00 .00 .00 .00 27.27********** 7 0.0000D+00 0.0000D+00 4.2000D-05 0.0000D+00 3.150 1.000 .00 .00 .00 .00 16.86********** 8 0.0000D+00 0.0000D+00 4.2000D-05 0.0000D+00 3.301 1.000 .00 .00 .00 .00 11.91********** 9 0.0000D+00 0.0000D+00 4.2000D-05 0.0000D+00 3.537 1.000 .00 .00 .00 .00 6.91********** 10 0.0000D+00 0.0000D+00 4.2000D-05 0.0000D+00 3.782 1.000 .00 .00 .00 .00 3.93********** 11 0.0000D+00 0.0000D+00 4.2000D-05 0.0000D+00 4.123 1.000 .00 .00 .00 .00 1.79********** 12 0.0000D+00 0.0000D+00 4.2000D-05 0.0000D+00 4.566 1.000 .00 .00 .00 .00 .65********** 13 0.0000D+00 0.0000D+00 4.2000D-05 0.0000D+00 5.040 1.000 .00 .00 .00 .00 .22********** 14 0.0000D+00 0.0000D+00 4.2000D-05 0.0000D+00 5.295 1.000 .00 .00 .00 .00 .12********** 15 0.0000D+00 0.0000D+00 4.2000D-05 0.0000D+00 5.710 1.000 .00 .00 .00 .00 .05********** 16 0.0000D+00 0.0000D+00 4.2000D-05 0.0000D+00 5.998 1.000 .00 .00 .00 .00 .02********** 17 0.0000D+00 0.0000D+00 4.2000D-05 0.0000D+00 6.598 1.000 .00 .00 .00 .00 .01********** 18 0.0000D+00 0.0000D+00 4.2000D-05 0.0000D+00 6.904 1.000 .00 .00 .00 .00 .00********** 19 0.0000D+00 0.0000D+00 4.2000D-05 0.0000D+00 7.108 1.000 .00 .00 .00 .00 .00********** 20 0.0000D+00 0.0000D+00 4.2000D-05 0.0000D+00 7.538 1.000 .00 .00 .00 .00 .00********** 21 0.0000D+00 0.0000D+00 4.2000D-05 0.0000D+00 8.003 1.000 .00 .00 .00 .00 .00********** 22 0.0000D+00 0.0000D+00 4.2000D-05 0.0000D+00 8.143 1.000 .00 .00 .00 .00 .00********** 23 0.0000D+00 0.0000D+00 4.2000D-05 0.0000D+00 8.435 1.000 .00 .00 .00 .00 .00********** 24 0.0000D+00 0.0000D+00 4.2000D-05 0.0000D+00 8.692 1.000 .00 .00 .00 .00 .00********** 25 0.0000D+00 0.0000D+00 4.2000D-05 0.0000D+00 9.044 1.000 .00 .00 .00 .00 .00********** 26 0.0000D+00 0.0000D+00 4.2000D-05 0.0000D+00 9.338 1.000 .00 .00 .00 .00 .00********** 27 0.0000D+00 0.0000D+00 4.2000D-05 0.0000D+00 9.770 1.000 .00 .00 .00 .00 .00********** 28 0.0000D+00 0.0000D+00 4.2000D-05 0.0000D+00 10.201 1.000 .00 .00 .00 .00 .00********** 29 0.0000D+00 0.0000D+00 4.2000D-05 0.0000D+00 10.510 1.000 .00 .00 .00 .00 .00********** 30 0.0000D+00 0.0000D+00 4.2000D-05 0.0000D+00 10.714 1.000 .00 .00 .00 .00 .00********** 31 0.0000D+00 0.0000D+00 4.2000D-05 0.0000D+00 10.862 1.000 .00 .00 .00 .00 .00********** 32 0.0000D+00 0.0000D+00 4.1000D-05 0.0000D+00 11.070 1.000 .00 .00 .00 .00 .00********** 33 0.0000D+00 0.0000D+00 4.1000D-05 0.0000D+00 11.252 1.000 .00 .00 .00 .00 .00********** 34 0.0000D+00 0.0000D+00 4.1000D-05 0.0000D+00 11.408 1.000 .00 .00 .00 .00 .00********** 35 0.0000D+00 0.0000D+00 4.1000D-05 0.0000D+00 11.616 1.000 .00 .00 .00 .00 .00********** 36 0.0000D+00 0.0000D+00 4.1000D-05 0.0000D+00 11.756 1.000 .00 .00 .00 .00 .00********** 37 0.0000D+00 0.0000D+00 4.1000D-05 0.0000D+00 11.945 1.000 .00 .00 .00 .00 .00********** 38 0.0000D+00 0.0000D+00 4.1000D-05 0.0000D+00 12.146 1.000 .00 .00 .00 .00 .00********** INTERMEDIATE CALCULATIONS COEFFICIENT MATRIX CC = .489159D-01 -.482192D-02 -.480921D-02 .109047D-03 CC = -.482192D-02 .148352D-01 -.149294D-01 .119857D-02 CC = -.480921D-02 -.149294D-01 .241209D-01 -.779982D-02 CC = .109047D-03 .119857D-02 -.779982D-02 .658796D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= .230345D-02 DE = .220179D-02 CK= -.258590D-03 DE = -.652879D-03 CK= -.255592D-03 DE = .648487D-04 CK= .395206D-04 DE = -.277147D-04 BC(INVERT) = .808497D+02 .311986D+03 .308568D+03 .307231D+03 BC(INVERT) = .311986D+03 .162845D+04 .157602D+04 .156450D+04 BC(INVERT) = .308568D+03 .157602D+04 .159454D+04 .159602D+04 BC(INVERT) = .307231D+03 .156450D+04 .159602D+04 .175168D+04 CORRELATION MATRIX .100000D+01 .859822D+00 .100000D+01 .859397D+00 .978041D+00 .100000D+01 .816390D+00 .926319D+00 .954977D+00 .100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA WITH THE INPUT#CONSTANTS IS 3.6091D-03 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 3.5863D-03 1 10.6988 .0322 SHIFT= .0388 2 19.9766 .1447 SHIFT= -.0434 3 25.8788 .1432 SHIFT= -.0412 4 29.3644 .1501 SHIFT= -.0356 1 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = .532609D-01 -.549409D-02 -.515624D-02 .120861D-03 CC = -.549409D-02 .148726D-01 -.148036D-01 .117667D-02 CC = -.515624D-02 -.148036D-01 .242454D-01 -.778241D-02 CC = .120861D-03 .117667D-02 -.778241D-02 .657433D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -.193516D-03 DE = .231280D-02 CK= .626391D-04 DE = -.694680D-03 CK= .238167D-04 DE = .600888D-04 CK= .567868D-06 DE = -.281713D-04 BC(INVERT) = .684077D+02 .253200D+03 .248690D+03 .247813D+03 BC(INVERT) = .253200D+03 .130776D+04 .125107D+04 .124225D+04 BC(INVERT) = .248690D+03 .125107D+04 .126553D+04 .126959D+04 BC(INVERT) = .247813D+03 .124225D+04 .126959D+04 .142809D+04 CORRELATION MATRIX .100000D+01 .846539D+00 .100000D+01 .845220D+00 .972488D+00 .100000D+01 .792854D+00 .909008D+00 .944383D+00 .100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 3.5860D-03 1 10.7075 .0297 SHIFT= .0087 2 20.0400 .1297 SHIFT= .0634 3 25.9399 .1276 SHIFT= .0611 4 29.4253 .1355 SHIFT= .0609 2 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = .513106D-01 -.589101D-02 -.504882D-02 .116223D-03 CC = -.589101D-02 .150666D-01 -.148300D-01 .118029D-02 CC = -.504882D-02 -.148300D-01 .242800D-01 -.777894D-02 CC = .116223D-03 .118029D-02 -.777894D-02 .656894D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= .725168D-04 DE = .226717D-02 CK= -.307404D-04 DE = -.692229D-03 CK= -.442262D-05 DE = .627828D-04 CK= -.111777D-05 DE = -.278572D-04 BC(INVERT) = .772324D+02 .275906D+03 .271126D+03 .270127D+03 BC(INVERT) = .275906D+03 .133283D+04 .127806D+04 .126912D+04 BC(INVERT) = .271126D+03 .127806D+04 .129405D+04 .129798D+04 BC(INVERT) = .270127D+03 .126912D+04 .129798D+04 .145649D+04 CORRELATION MATRIX .100000D+01 .859953D+00 .100000D+01 .857623D+00 .973172D+00 .100000D+01 .805407D+00 .910884D+00 .945450D+00 .100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 3.5858D-03 1 10.7031 .0315 SHIFT= -.0044 2 20.0119 .1309 SHIFT= -.0280 3 25.9131 .1290 SHIFT= -.0268 4 29.3985 .1368 SHIFT= -.0268 3 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = .521375D-01 -.570617D-02 -.509426D-02 .118259D-03 CC = -.570617D-02 .149763D-01 -.148194D-01 .117932D-02 CC = -.509426D-02 -.148194D-01 .242645D-01 -.778205D-02 CC = .118259D-03 .117932D-02 -.778205D-02 .657246D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -.166557D-04 DE = .228652D-02 CK= .930664D-05 DE = -.692988D-03 CK= .247827D-05 DE = .616349D-04 CK= .737439D-06 DE = -.279946D-04 BC(INVERT) = .732785D+02 .266203D+03 .261544D+03 .260594D+03 BC(INVERT) = .266203D+03 .132510D+04 .126946D+04 .126054D+04 BC(INVERT) = .261544D+03 .126946D+04 .128475D+04 .128871D+04 BC(INVERT) = .260594D+03 .126054D+04 .128871D+04 .144716D+04 CORRELATION MATRIX .100000D+01 .854281D+00 .100000D+01 .852406D+00 .972940D+00 .100000D+01 .800236D+00 .910277D+00 .945119D+00 .100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 3.5858D-03 1 10.7052 .0307 SHIFT= .0021 2 20.0239 .1305 SHIFT= .0120 3 25.9246 .1285 SHIFT= .0116 4 29.4102 .1364 SHIFT= .0117 4 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = .517997D-01 -.579053D-02 -.507673D-02 .117506D-03 CC = -.579053D-02 .150145D-01 -.148224D-01 .117987D-02 CC = -.507673D-02 -.148224D-01 .242720D-01 -.778148D-02 CC = .117506D-03 .117987D-02 -.778148D-02 .657147D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= .939705D-05 DE = .227867D-02 CK= -.501917D-05 DE = -.692889D-03 CK= -.637002D-06 DE = .621126D-04 CK= -.142832D-07 DE = -.279369D-04 BC(INVERT) = .748954D+02 .270037D+03 .265321D+03 .264352D+03 BC(INVERT) = .270037D+03 .132662D+04 .127135D+04 .126243D+04 BC(INVERT) = .265321D+03 .127135D+04 .128694D+04 .129089D+04 BC(INVERT) = .264352D+03 .126243D+04 .129089D+04 .144937D+04 CORRELATION MATRIX .100000D+01 .856686D+00 .100000D+01 .854605D+00 .973001D+00 .100000D+01 .802353D+00 .910424D+00 .945196D+00 .100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 3.5858D-03 1 10.7044 .0310 SHIFT= -.0008 2 20.0190 .1306 SHIFT= -.0049 3 25.9199 .1286 SHIFT= -.0047 4 29.4055 .1365 SHIFT= -.0047 5 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = .519422D-01 -.575679D-02 -.508438D-02 .117865D-03 CC = -.575679D-02 .149980D-01 -.148203D-01 .117974D-02 CC = -.508438D-02 -.148203D-01 .242687D-01 -.778208D-02 CC = .117865D-03 .117974D-02 -.778208D-02 .657212D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -.349691D-05 DE = .228199D-02 CK= .163278D-05 DE = -.692970D-03 CK= .442464D-06 DE = .619128D-04 CK= .220564D-06 DE = -.279604D-04 BC(INVERT) = .742152D+02 .268397D+03 .263703D+03 .262742D+03 BC(INVERT) = .268397D+03 .132565D+04 .127022D+04 .126130D+04 BC(INVERT) = .263703D+03 .127022D+04 .128569D+04 .128965D+04 BC(INVERT) = .262742D+03 .126130D+04 .128965D+04 .144811D+04 CORRELATION MATRIX .100000D+01 .855690D+00 .100000D+01 .853692D+00 .972967D+00 .100000D+01 .801462D+00 .910340D+00 .945153D+00 .100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 3.5858D-03 1 10.7048 .0309 SHIFT= .0004 2 20.0210 .1306 SHIFT= .0021 3 25.9219 .1286 SHIFT= .0020 4 29.4075 .1365 SHIFT= .0020 6 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = .518834D-01 -.577117D-02 -.508129D-02 .117739D-03 CC = -.577117D-02 .150044D-01 -.148206D-01 .117985D-02 CC = -.508129D-02 -.148206D-01 .242698D-01 -.778201D-02 CC = .117739D-03 .117985D-02 -.778201D-02 .657196D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= .151010D-05 DE = .228061D-02 CK= -.902301D-06 DE = -.692943D-03 CK= -.982643D-07 DE = .619956D-04 CK= .418472D-07 DE = -.279501D-04 BC(INVERT) = .744973D+02 .269071D+03 .264367D+03 .263403D+03 BC(INVERT) = .269071D+03 .132598D+04 .127062D+04 .126170D+04 BC(INVERT) = .264367D+03 .127062D+04 .128613D+04 .129009D+04 BC(INVERT) = .263403D+03 .126170D+04 .129009D+04 .144856D+04 CORRELATION MATRIX .100000D+01 .856106D+00 .100000D+01 .854073D+00 .972979D+00 .100000D+01 .801831D+00 .910370D+00 .945169D+00 .100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 3.5858D-03 1 10.7046 .0309 SHIFT= -.0001 2 20.0202 .1306 SHIFT= -.0009 3 25.9211 .1286 SHIFT= -.0008 4 29.4067 .1365 SHIFT= -.0008 7 CYCLE(S) CALCULATED *** CONVERGENCE ACHIEVED IN 7 CYCLES *** *************************************************************************************************************************************** ABSORBANCE MATRIX FOR 38 SOLUTIONS AND 19 WAVELENGTHES SOLN. A B S O R B A N C E C A L C U L A T E D 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 .5165 .4284 .3212 .2450 .1965 .1593 .1424 .1376 .1342 .1315 .1266 .1177 .1042 .0844 .0604 .0391 .0220 .0113 .0065 2 .5158 .4279 .3212 .2453 .1969 .1596 .1425 .1377 .1342 .1315 .1265 .1177 .1042 .0845 .0604 .0392 .0221 .0114 .0066 3 .5144 .4269 .3211 .2460 .1977 .1602 .1428 .1378 .1342 .1315 .1265 .1177 .1043 .0847 .0606 .0393 .0223 .0115 .0067 4 .5116 .4248 .3209 .2473 .1995 .1614 .1435 .1380 .1343 .1314 .1263 .1177 .1044 .0849 .0610 .0397 .0227 .0119 .0070 5 .5087 .4226 .3207 .2487 .2014 .1628 .1442 .1383 .1343 .1313 .1262 .1176 .1046 .0853 .0614 .0401 .0231 .0122 .0074 6 .5042 .4193 .3204 .2508 .2042 .1647 .1452 .1387 .1344 .1311 .1260 .1176 .1048 .0857 .0620 .0408 .0236 .0127 .0078 7 .4975 .4143 .3199 .2541 .2084 .1677 .1468 .1393 .1345 .1309 .1257 .1175 .1051 .0864 .0629 .0417 .0245 .0135 .0085 8 .4918 .4100 .3195 .2568 .2120 .1702 .1481 .1399 .1345 .1307 .1254 .1174 .1054 .0870 .0637 .0425 .0252 .0142 .0091 9 .4821 .4028 .3187 .2613 .2180 .1745 .1503 .1407 .1346 .1304 .1250 .1173 .1058 .0880 .0649 .0438 .0265 .0153 .0102 10 .4722 .3954 .3179 .2658 .2239 .1787 .1525 .1415 .1347 .1300 .1245 .1171 .1062 .0889 .0662 .0452 .0277 .0164 .0112 11 .4608 .3869 .3166 .2704 .2302 .1831 .1547 .1423 .1346 .1294 .1238 .1167 .1065 .0898 .0675 .0466 .0291 .0177 .0123 12 .4501 .3787 .3142 .2727 .2339 .1857 .1557 .1422 .1340 .1284 .1226 .1159 .1062 .0901 .0681 .0474 .0300 .0186 .0132 13 .4389 .3697 .3088 .2699 .2324 .1844 .1543 .1404 .1319 .1262 .1204 .1137 .1044 .0887 .0674 .0472 .0302 .0190 .0137 14 .4304 .3627 .3036 .2659 .2292 .1820 .1522 .1384 .1298 .1241 .1182 .1115 .1024 .0871 .0663 .0466 .0300 .0190 .0138 15 .4105 .3463 .2906 .2551 .2201 .1752 .1466 .1331 .1246 .1188 .1128 .1062 .0973 .0829 .0633 .0449 .0293 .0191 .0141 16 .3940 .3326 .2796 .2457 .2123 .1693 .1418 .1285 .1201 .1143 .1083 .1016 .0930 .0793 .0607 .0433 .0287 .0190 .0143 17 .3664 .3097 .2611 .2299 .1989 .1592 .1336 .1209 .1126 .1068 .1007 .0940 .0858 .0732 .0563 .0408 .0277 .0189 .0146 18 .3588 .3034 .2560 .2255 .1952 .1565 .1314 .1188 .1105 .1047 .0986 .0919 .0839 .0715 .0552 .0401 .0275 .0189 .0147 19 .3558 .3009 .2539 .2238 .1937 .1554 .1305 .1179 .1097 .1038 .0977 .0911 .0831 .0709 .0547 .0398 .0274 .0190 .0147 20 .3527 .2982 .2518 .2220 .1923 .1544 .1297 .1171 .1088 .1029 .0969 .0903 .0824 .0703 .0544 .0397 .0274 .0191 .0149 21 .3528 .2978 .2515 .2219 .1924 .1546 .1298 .1170 .1086 .1027 .0968 .0904 .0827 .0708 .0549 .0402 .0279 .0195 .0152 22 .3534 .2980 .2518 .2221 .1927 .1550 .1301 .1171 .1086 .1028 .0969 .0907 .0830 .0711 .0552 .0405 .0282 .0197 .0153 23 .3559 .2993 .2529 .2233 .1940 .1563 .1311 .1177 .1089 .1031 .0975 .0916 .0842 .0724 .0565 .0417 .0291 .0204 .0158 24 .3598 .3013 .2547 .2252 .1961 .1583 .1326 .1186 .1095 .1037 .0985 .0931 .0860 .0744 .0584 .0433 .0305 .0214 .0165 25 .3686 .3062 .2590 .2296 .2009 .1629 .1360 .1208 .1108 .1051 .1007 .0964 .0900 .0787 .0625 .0468 .0333 .0236 .0181 26 .3792 .3124 .2645 .2351 .2067 .1683 .1402 .1235 .1127 .1071 .1035 .1004 .0947 .0837 .0671 .0508 .0366 .0260 .0197 27 .4001 .3259 .2764 .2469 .2185 .1786 .1482 .1293 .1174 .1120 .1099 .1085 .1039 .0929 .0753 .0575 .0417 .0298 .0223 28 .4293 .3473 .2955 .2652 .2357 .1924 .1592 .1385 .1259 .1210 .1203 .1203 .1162 .1045 .0849 .0648 .0468 .0332 .0247 29 .4569 .3687 .3146 .2833 .2521 .2051 .1695 .1476 .1348 .1304 .1308 .1317 .1276 .1148 .0930 .0705 .0506 .0356 .0264 30 .4768 .3844 .3287 .2965 .2641 .2143 .1769 .1544 .1415 .1375 .1385 .1399 .1358 .1221 .0987 .0745 .0531 .0371 .0274 31 .4909 .3957 .3388 .3060 .2727 .2208 .1822 .1592 .1463 .1426 .1441 .1458 .1416 .1273 .1027 .0772 .0548 .0381 .0281 32 .4968 .4003 .3433 .3105 .2768 .2236 .1844 .1614 .1488 .1455 .1476 .1496 .1454 .1307 .1051 .0788 .0556 .0385 .0283 33 .5096 .4105 .3524 .3191 .2846 .2294 .1892 .1658 .1531 .1502 .1526 .1549 .1507 .1353 .1087 .0812 .0571 .0393 .0289 34 .5183 .4175 .3587 .3250 .2899 .2334 .1924 .1688 .1562 .1533 .1561 .1586 .1543 .1385 .1111 .0829 .0581 .0399 .0293 35 .5271 .4246 .3650 .3310 .2952 .2374 .1957 .1718 .1592 .1565 .1595 .1622 .1578 .1417 .1135 .0845 .0591 .0405 .0297 36 .5314 .4280 .3681 .3339 .2978 .2394 .1973 .1732 .1606 .1581 .1612 .1640 .1596 .1432 .1147 .0853 .0596 .0408 .0299 37 .5356 .4314 .3711 .3367 .3003 .2413 .1989 .1747 .1621 .1596 .1629 .1658 .1613 .1447 .1159 .0861 .0601 .0411 .0301 38 .5386 .4338 .3732 .3387 .3022 .2427 .2000 .1757 .1631 .1607 .1641 .1670 .1626 .1458 .1167 .0867 .0605 .0413 .0303 *************************************************************************************************************************************** RESIDUAL MATRIX FOR 38 SOLUTIONS AND 19 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 1 .0137 .0094 .0107 .0141 .0149 .0100 .0079 .0096 .0127 .0168 .0210 .0241 .0245 .0221 .0171 .0113 .0066 .0041 .0028 2 .0012 .0003 .0014 .0017 .0013 -.0002 -.0001 .0008 .0021 .0036 .0048 .0059 .0061 .0053 .0034 .0020 .0003 -.0005 -.0009 3 -.0029 -.0026 -.0029 -.0033 -.0030 -.0021 -.0012 -.0009 -.0004 -.0003 -.0003 -.0003 -.0004 .0001 -.0003 .0005 .0003 .0004 .0006 4 -.0032 -.0026 -.0036 -.0046 -.0047 -.0028 -.0023 -.0022 -.0027 -.0032 -.0039 -.0044 -.0045 -.0044 -.0034 -.0025 -.0013 -.0010 -.0009 5 -.0027 -.0018 -.0032 -.0045 -.0046 -.0031 -.0020 -.0024 -.0031 -.0043 -.0052 -.0064 -.0065 -.0055 -.0042 -.0028 -.0014 -.0007 -.0004 6 -.0022 -.0011 -.0023 -.0036 -.0039 -.0022 -.0019 -.0025 -.0036 -.0050 -.0063 -.0072 -.0074 -.0068 -.0055 -.0032 -.0019 -.0009 -.0005 7 -.0017 -.0007 -.0011 -.0022 -.0025 -.0015 -.0012 -.0022 -.0034 -.0050 -.0065 -.0077 -.0079 -.0072 -.0051 -.0035 -.0020 -.0010 -.0008 8 -.0011 .0001 -.0002 -.0006 -.0010 -.0004 -.0007 -.0017 -.0031 -.0048 -.0062 -.0073 -.0074 -.0070 -.0046 -.0035 -.0016 -.0009 -.0003 9 -.0026 -.0012 -.0001 .0003 .0003 .0004 .0001 -.0012 -.0025 -.0039 -.0050 -.0059 -.0059 -.0049 -.0037 -.0025 -.0012 -.0006 -.0003 10 -.0031 -.0019 -.0005 .0012 .0015 .0011 .0001 -.0006 -.0017 -.0024 -.0033 -.0036 -.0035 -.0032 -.0019 -.0014 -.0007 -.0006 -.0002 11 -.0035 -.0028 -.0008 .0001 .0007 .0005 .0000 -.0002 -.0006 -.0006 -.0006 -.0003 -.0004 -.0001 .0003 .0001 .0001 .0003 .0000 12 -.0024 -.0024 -.0019 -.0012 -.0010 -.0009 -.0007 -.0002 .0006 .0013 .0020 .0024 .0028 .0027 .0016 .0016 .0006 .0003 .0001 13 .0073 .0054 .0039 .0032 .0032 .0014 .0016 .0024 .0033 .0041 .0051 .0055 .0054 .0049 .0032 .0024 .0010 .0004 .0002 14 .0079 .0061 .0043 .0032 .0025 .0019 .0019 .0024 .0034 .0040 .0050 .0053 .0053 .0044 .0034 .0018 .0008 .0003 .0000 15 -.0002 -.0006 -.0010 -.0015 -.0017 -.0012 -.0004 .0000 .0008 .0017 .0021 .0026 .0025 .0022 .0015 .0009 .0007 .0003 .0002 16 .0002 -.0002 -.0007 -.0007 -.0012 .0000 -.0004 .0002 .0006 .0010 .0013 .0016 .0015 .0012 .0007 .0004 .0006 .0004 .0004 17 -.0105 -.0089 -.0076 -.0068 -.0056 -.0042 -.0029 -.0028 -.0027 -.0025 -.0026 -.0027 -.0026 -.0022 -.0015 -.0006 -.0001 .0004 .0007 18 -.0073 -.0063 -.0053 -.0049 -.0042 -.0022 -.0021 -.0019 -.0022 -.0023 -.0025 -.0025 -.0025 -.0022 -.0014 -.0009 .0001 .0004 .0005 19 -.0010 -.0012 -.0009 -.0009 -.0008 -.0001 -.0002 -.0004 -.0004 -.0009 -.0011 -.0013 -.0013 -.0008 -.0007 -.0002 .0002 .0003 .0003 20 .0034 .0028 .0026 .0027 .0022 .0020 .0019 .0012 .0012 .0008 .0011 .0009 .0010 .0008 .0010 .0008 .0006 .0007 .0003 21 .0043 .0036 .0036 .0032 .0036 .0020 .0017 .0015 .0013 .0013 .0013 .0014 .0017 .0012 .0012 .0008 .0004 .0001 .0002 22 .0023 .0019 .0020 .0022 .0019 .0014 .0008 .0011 .0009 .0011 .0012 .0015 .0014 .0015 .0010 .0006 .0003 -.0001 -.0003 23 .0012 .0015 .0014 .0015 .0015 .0004 .0000 .0003 .0002 .0004 .0005 .0005 .0006 .0003 .0000 -.0002 -.0006 -.0007 -.0006 24 .0026 .0029 .0024 .0024 .0017 .0005 .0003 .0004 .0004 .0004 .0001 .0000 -.0004 -.0002 -.0008 -.0006 -.0012 -.0010 -.0007 25 .0039 .0028 .0022 .0021 .0015 .0012 .0010 .0003 .0002 .0001 .0002 .0004 .0006 .0004 .0007 .0003 .0001 .0000 -.0003 26 -.0027 -.0012 -.0016 -.0022 -.0023 -.0022 -.0016 -.0014 -.0018 -.0020 -.0029 -.0035 -.0036 -.0036 -.0028 -.0024 -.0018 -.0014 -.0011 27 .0001 .0004 -.0004 -.0009 -.0015 -.0005 -.0004 -.0008 -.0008 -.0016 -.0021 -.0026 -.0026 -.0024 -.0017 -.0014 -.0005 -.0005 -.0003 28 .0019 .0013 .0009 .0006 .0006 .0012 .0006 .0006 .0002 .0001 .0000 .0001 .0002 .0003 .0000 .0006 .0004 .0004 .0002 29 .0006 .0001 .0006 .0008 .0009 .0008 .0005 .0005 .0008 .0009 .0014 .0016 .0017 .0016 .0014 .0013 .0006 .0005 .0004 30 -.0006 -.0010 -.0003 .0000 .0011 .0000 .0004 .0006 .0009 .0014 .0018 .0024 .0021 .0023 .0013 .0012 .0007 .0006 .0007 31 -.0020 -.0019 -.0012 -.0006 .0001 -.0002 -.0001 .0004 .0004 .0010 .0013 .0016 .0018 .0014 .0016 .0008 .0009 .0007 .0005 32 -.0054 -.0047 -.0033 -.0022 -.0022 -.0015 -.0015 -.0008 -.0006 .0001 .0006 .0007 .0008 .0010 .0005 .0000 .0004 .0001 .0002 33 -.0023 -.0014 -.0015 -.0011 -.0010 -.0013 -.0001 -.0004 .0003 .0003 .0008 .0009 .0009 .0006 .0008 .0004 .0003 .0002 .0005 34 -.0005 -.0005 -.0001 .0002 .0003 -.0001 .0003 -.0001 .0004 .0004 .0006 .0007 .0007 .0004 .0005 .0003 .0002 .0003 .0005 35 .0024 .0018 .0020 .0016 .0015 .0010 .0009 .0010 .0008 .0008 .0008 .0008 .0008 .0007 .0003 .0008 .0003 .0003 .0001 36 .0014 .0012 .0011 .0006 .0006 .0008 .0002 .0003 .0000 -.0001 -.0005 -.0007 -.0007 -.0005 -.0007 -.0004 -.0004 -.0001 -.0001 37 .0023 .0026 .0011 .0003 .0000 .0003 .0000 -.0002 -.0005 -.0010 -.0013 -.0016 -.0017 -.0016 -.0011 -.0007 -.0007 -.0005 -.0005 38 .0013 .0010 .0003 -.0001 -.0007 -.0002 -.0005 -.0008 -.0014 -.0020 -.0027 -.0029 -.0030 -.0026 -.0020 -.0019 -.0011 -.0012 -.0013 *************************************************************************************************************************************** STATISTICAL ANALYSIS OF RESIDUALS - - - EACH SPECTRUM HAS 15 DEGREES OF FREEDOM SOLN. ARITH. MEAN MEAN DEVIAT. STAND. DEV. VARIANCE SKEWNESS CURTOSIS ERROR SQ.SUM RFACTOR 1 1.333D-02 1.333D-02 1.655D-02 2.738D-04 1.111D+00 1.341D+00 4.107D-03 7.507D-02 2 2.030D-03 2.208D-03 3.326D-03 1.106D-05 1.460D+00 2.324D+00 1.659D-04 1.445D-02 3 -9.979D-04 1.196D-03 1.851D-03 3.426D-06 -1.474D+00 2.318D+00 5.139D-05 7.940D-03 4 -3.068D-03 3.068D-03 3.693D-03 1.364D-05 -1.028D+00 1.110D+00 2.045D-04 1.578D-02 5 -3.406D-03 3.406D-03 4.298D-03 1.847D-05 -1.125D+00 1.369D+00 2.770D-04 1.839D-02 6 -3.582D-03 3.582D-03 4.696D-03 2.205D-05 -1.219D+00 1.622D+00 3.307D-04 2.016D-02 7 -3.325D-03 3.325D-03 4.628D-03 2.141D-05 -1.349D+00 1.989D+00 3.212D-04 1.998D-02 8 -2.746D-03 2.756D-03 4.243D-03 1.800D-05 -1.448D+00 2.240D+00 2.700D-04 1.842D-02 9 -2.132D-03 2.237D-03 3.389D-03 1.148D-05 -1.407D+00 2.124D+00 1.723D-04 1.480D-02 10 -1.293D-03 1.707D-03 2.310D-03 5.335D-06 -1.171D+00 1.668D+00 8.003D-05 1.016D-02 11 -4.181D-04 6.326D-04 1.245D-03 1.549D-06 -2.298D+00 6.013D+00 2.324D-05 5.518D-03 12 2.796D-04 1.406D-03 1.854D-03 3.437D-06 3.817D-01 1.499D+00 5.155D-05 8.306D-03 13 3.356D-03 3.356D-03 4.330D-03 1.875D-05 1.156D+00 1.454D+00 2.812D-04 2.015D-02 14 3.360D-03 3.361D-03 4.405D-03 1.940D-05 1.196D+00 1.584D+00 2.911D-04 2.089D-02 15 4.747D-04 1.167D-03 1.587D-03 2.518D-06 8.819D-01 1.690D+00 3.777D-05 7.718D-03 16 3.594D-04 6.898D-04 9.296D-04 8.642D-07 8.868D-01 1.751D+00 1.296D-05 4.704D-03 17 -3.461D-03 3.577D-03 5.183D-03 2.686D-05 -1.455D+00 2.389D+00 4.029D-04 2.733D-02 18 -2.622D-03 2.714D-03 3.759D-03 1.413D-05 -1.360D+00 2.094D+00 2.120D-04 2.037D-02 19 -5.955D-04 6.861D-04 8.897D-04 7.915D-07 -1.142D+00 1.419D+00 1.187D-05 4.939D-03 20 1.465D-03 1.465D-03 1.916D-03 3.671D-06 1.252D+00 1.745D+00 5.506D-05 1.088D-02 21 1.800D-03 1.800D-03 2.447D-03 5.987D-06 1.298D+00 1.860D+00 8.981D-05 1.394D-02 22 1.194D-03 1.236D-03 1.563D-03 2.442D-06 1.114D+00 1.331D+00 3.663D-05 8.843D-03 23 4.263D-04 6.529D-04 9.193D-04 8.451D-07 1.232D+00 2.016D+00 1.268D-05 5.149D-03 24 4.919D-04 1.002D-03 1.519D-03 2.307D-06 1.366D+00 2.476D+00 3.460D-05 8.444D-03 25 9.283D-04 9.593D-04 1.591D-03 2.532D-06 1.739D+00 3.430D+00 3.798D-05 8.663D-03 26 -2.208D-03 2.208D-03 2.634D-03 6.935D-06 -1.036D+00 1.155D+00 1.040D-04 1.370D-02 27 -1.079D-03 1.129D-03 1.565D-03 2.448D-06 -1.311D+00 1.874D+00 3.672D-05 7.770D-03 28 5.389D-04 5.389D-04 8.123D-04 6.599D-07 1.572D+00 2.899D+00 9.899D-06 3.777D-03 29 8.849D-04 8.849D-04 1.120D-03 1.255D-06 1.153D+00 1.447D+00 1.883D-05 4.876D-03 30 8.121D-04 1.011D-03 1.383D-03 1.913D-06 1.226D+00 1.838D+00 2.869D-05 5.742D-03 31 3.458D-04 9.823D-04 1.299D-03 1.688D-06 1.606D-01 1.525D+00 2.532D-05 5.214D-03 32 -9.446D-04 1.390D-03 2.312D-03 5.345D-06 -1.760D+00 3.587D+00 8.018D-05 9.087D-03 33 -1.662D-04 8.054D-04 1.089D-03 1.186D-06 -1.037D+00 2.144D+00 1.779D-05 4.187D-03 34 2.407D-04 3.873D-04 4.836D-04 2.339D-07 7.618D-01 1.311D+00 3.508D-06 1.831D-03 35 9.840D-04 9.840D-04 1.290D-03 1.664D-06 1.253D+00 1.771D+00 2.496D-05 4.819D-03 36 1.142D-04 5.445D-04 7.472D-04 5.582D-07 8.955D-01 1.946D+00 8.374D-06 2.759D-03 37 -2.555D-04 9.459D-04 1.335D-03 1.782D-06 3.034D-01 2.056D+00 2.674D-05 4.887D-03 38 -1.146D-03 1.422D-03 1.893D-03 3.583D-06 -1.160D+00 1.630D+00 5.374D-05 6.865D-03 *************************************************************************************************************************************** 722 -7.349D-07 1.967D-03 3.586D-03 1.286D-05 2.307D+00 1.572D+01 8.011D-03 1.648D-02 *************************************************************************************************************************************** 1 CONCENTRATION MATRIX Q(NUMPH,NSPECIES) FREE M1 FREE M2 FREE L1 FREE L2 SOLN. 1 0.0000E+00 0.0000E+00 1.0817E-25 0.0000E+00 SOLN. 2 0.0000E+00 0.0000E+00 2.2575E-25 0.0000E+00 SOLN. 3 0.0000E+00 0.0000E+00 7.1908E-25 0.0000E+00 SOLN. 4 0.0000E+00 0.0000E+00 4.1102E-24 0.0000E+00 SOLN. 5 0.0000E+00 0.0000E+00 1.5879E-23 0.0000E+00 SOLN. 6 0.0000E+00 0.0000E+00 7.4371E-23 0.0000E+00 SOLN. 7 0.0000E+00 0.0000E+00 4.4815E-22 0.0000E+00 SOLN. 8 0.0000E+00 0.0000E+00 1.5909E-21 0.0000E+00 SOLN. 9 0.0000E+00 0.0000E+00 1.0866E-20 0.0000E+00 SOLN. 10 0.0000E+00 0.0000E+00 7.3844E-20 0.0000E+00 SOLN. 11 0.0000E+00 0.0000E+00 9.4456E-19 0.0000E+00 SOLN. 12 0.0000E+00 0.0000E+00 2.2249E-17 0.0000E+00 SOLN. 13 0.0000E+00 0.0000E+00 5.6961E-16 0.0000E+00 SOLN. 14 0.0000E+00 0.0000E+00 3.0594E-15 0.0000E+00 SOLN. 15 0.0000E+00 0.0000E+00 4.1168E-14 0.0000E+00 SOLN. 16 0.0000E+00 0.0000E+00 2.2038E-13 0.0000E+00 SOLN. 17 0.0000E+00 0.0000E+00 5.2340E-12 0.0000E+00 SOLN. 18 0.0000E+00 0.0000E+00 2.3357E-11 0.0000E+00 SOLN. 19 0.0000E+00 0.0000E+00 6.1715E-11 0.0000E+00 SOLN. 20 0.0000E+00 0.0000E+00 4.5935E-10 0.0000E+00 SOLN. 21 0.0000E+00 0.0000E+00 3.8471E-09 0.0000E+00 SOLN. 22 0.0000E+00 0.0000E+00 7.2182E-09 0.0000E+00 SOLN. 23 0.0000E+00 0.0000E+00 2.6180E-08 0.0000E+00 SOLN. 24 0.0000E+00 0.0000E+00 7.8164E-08 0.0000E+00 SOLN. 25 0.0000E+00 0.0000E+00 3.1728E-07 0.0000E+00 SOLN. 26 0.0000E+00 0.0000E+00 9.0601E-07 0.0000E+00 SOLN. 27 0.0000E+00 0.0000E+00 3.3270E-06 0.0000E+00 SOLN. 28 0.0000E+00 0.0000E+00 9.1228E-06 0.0000E+00 SOLN. 29 0.0000E+00 0.0000E+00 1.5757E-05 0.0000E+00 SOLN. 30 0.0000E+00 0.0000E+00 2.0816E-05 0.0000E+00 SOLN. 31 0.0000E+00 0.0000E+00 2.4479E-05 0.0000E+00 SOLN. 32 0.0000E+00 0.0000E+00 2.8497E-05 0.0000E+00 SOLN. 33 0.0000E+00 0.0000E+00 3.1861E-05 0.0000E+00 SOLN. 34 0.0000E+00 0.0000E+00 3.4179E-05 0.0000E+00 SOLN. 35 0.0000E+00 0.0000E+00 3.6501E-05 0.0000E+00 SOLN. 36 0.0000E+00 0.0000E+00 3.7644E-05 0.0000E+00 SOLN. 37 0.0000E+00 0.0000E+00 3.8766E-05 0.0000E+00 SOLN. 38 0.0000E+00 0.0000E+00 3.9566E-05 0.0000E+00 NSPECIES 1 2 3 4 SOLN. 1 3.3784E-17 4.3079E-10 2.1145E-06 3.9885E-05 SOLN. 2 5.8512E-17 6.1916E-10 2.5219E-06 3.9477E-05 SOLN. 3 1.3880E-16 1.0938E-09 3.3181E-06 3.8681E-05 SOLN. 4 5.0755E-16 2.5587E-09 4.9655E-06 3.7032E-05 SOLN. 5 1.3818E-15 4.9091E-09 6.7133E-06 3.5282E-05 SOLN. 6 4.3154E-15 1.0223E-08 9.3220E-06 3.2668E-05 SOLN. 7 1.6071E-14 2.3528E-08 1.3259E-05 2.8717E-05 SOLN. 8 4.0296E-14 4.1669E-08 1.6586E-05 2.5372E-05 SOLN. 9 1.5983E-13 9.5989E-08 2.2190E-05 1.9714E-05 SOLN. 10 6.1792E-13 2.1110E-07 2.7760E-05 1.4029E-05 SOLN. 11 3.6045E-12 5.6156E-07 3.3677E-05 7.7615E-06 SOLN. 12 3.0615E-11 1.7198E-06 3.7190E-05 3.0905E-06 SOLN. 13 2.6314E-10 4.9630E-06 3.6031E-05 1.0053E-06 SOLN. 14 7.8569E-10 8.2376E-06 3.3246E-05 5.1565E-07 SOLN. 15 4.0661E-09 1.6396E-05 2.5449E-05 1.5180E-07 SOLN. 16 1.1215E-08 2.3299E-05 1.8633E-05 5.7264E-08 SOLN. 17 6.6904E-08 3.4914E-05 7.0135E-06 5.4144E-09 SOLN. 18 1.4758E-07 3.8071E-05 3.7803E-06 1.4426E-09 SOLN. 19 2.4378E-07 3.9315E-05 2.4406E-06 5.8225E-10 SOLN. 20 6.7416E-07 4.0394E-05 9.3164E-07 8.2578E-11 SOLN. 21 1.9353E-06 3.9747E-05 3.1422E-07 9.5466E-12 SOLN. 22 2.6306E-06 3.9138E-05 2.2415E-07 4.9334E-12 SOLN. 23 4.8707E-06 3.6995E-05 1.0816E-07 1.2153E-12 SOLN. 24 8.0468E-06 3.3820E-05 5.4716E-08 3.4019E-13 SOLN. 25 1.4523E-05 2.7140E-05 1.9523E-08 5.3971E-14 SOLN. 26 2.1074E-05 2.0013E-05 7.3154E-09 1.0277E-14 SOLN. 27 2.8620E-05 1.0051E-05 1.3588E-09 7.0595E-16 SOLN. 28 2.9090E-05 3.7870E-06 1.8977E-10 3.6546E-17 SOLN. 29 2.4666E-05 1.5764E-06 3.8778E-11 3.6661E-18 SOLN. 30 2.0371E-05 8.1387E-07 1.2517E-11 7.3978E-19 SOLN. 31 1.7037E-05 4.8412E-07 5.2953E-12 2.2259E-19 SOLN. 32 1.2286E-05 2.1626E-07 1.4652E-12 3.8152E-20 SOLN. 33 9.0340E-06 1.0458E-07 4.6598E-13 7.9796E-21 SOLN. 34 6.7666E-06 5.4692E-08 1.7016E-13 2.0346E-21 SOLN. 35 4.4763E-06 2.2412E-08 4.3193E-14 3.1991E-22 SOLN. 36 3.3443E-06 1.2130E-08 1.6935E-14 9.0867E-23 SOLN. 37 2.2288E-06 5.2314E-09 4.7267E-15 1.6412E-23 SOLN. 38 1.4320E-06 2.1159E-09 1.2034E-15 2.6305E-24 MOLAR ABSORPTIVITIES OF INDIVIDUAL SPECIES CALCULATED BY PROGRAM USING MULTIPLE REGRESSION ALGORITHM. HEADING 1#REFERS TO THE SPECIES meto(1)H(1) HEADING 2#REFERS TO THE SPECIES meto(1)H(2) HEADING 3#REFERS TO THE SPECIES meto(1)H(3) HEADING 4#REFERS TO THE SPECIES meto(1)H(4) HEADING 5#REFERS TO THE SPECIES meto WAVELENGTH 1 2 3 4 5 250.32 9.5127D+03 8.3267D+03 1.0689D+04 1.2382D+04 1.3269D+04 255.44 7.6696D+03 7.0461D+03 9.0047D+03 1.0263D+04 1.0687D+04 260.56 6.4997D+03 5.9507D+03 7.5377D+03 7.6536D+03 9.1980D+03 265.68 5.8144D+03 5.2455D+03 6.6076D+03 5.7916D+03 8.3507D+03 270.80 5.1732D+03 4.5418D+03 5.6957D+03 4.6235D+03 7.4496D+03 275.92 4.2629D+03 3.6460D+03 4.5117D+03 3.7541D+03 5.9800D+03 281.04 3.5285D+03 3.0640D+03 3.7661D+03 3.3698D+03 4.9267D+03 286.16 3.0423D+03 2.7681D+03 3.4252D+03 3.2684D+03 4.3308D+03 291.28 2.7301D+03 2.5732D+03 3.2180D+03 3.1945D+03 4.0240D+03 296.40 2.5970D+03 2.4338D+03 3.0797D+03 3.1341D+03 3.9686D+03 301.52 2.5645D+03 2.2871D+03 2.9413D+03 3.0173D+03 4.0550D+03 306.64 2.5653D+03 2.1276D+03 2.7838D+03 2.8040D+03 4.1280D+03 311.76 2.4806D+03 1.9386D+03 2.5604D+03 2.4761D+03 4.0190D+03 316.88 2.2464D+03 1.6533D+03 2.1790D+03 2.0016D+03 3.6044D+03 322.00 1.8482D+03 1.2771D+03 1.6548D+03 1.4255D+03 2.8826D+03 327.12 1.4340D+03 9.3235D+02 1.1560D+03 9.1785D+02 2.1387D+03 332.24 1.0592D+03 6.4401D+02 7.3450D+02 5.1363D+02 1.4897D+03 337.36 7.6388D+02 4.4927D+02 4.5754D+02 2.5878D+02 1.0167D+03 342.48 5.7075D+02 3.5086D+02 3.2652D+02 1.4621D+02 7.4391D+02 1Titrace Metho Irča 10A 1 VERTICAL UNIT = .437E+03 HORIZONTAL UNIT = .144E+01 I---I---I---I---I---I---I---I---I---I---I---I---I---I---I---I---I .133E+05I I .128E+05I I .124E+05I4 I .120E+05I I .115E+05I I .111E+05I3 5 I .106E+05I 4 I .102E+05I I .977E+04I1 I .933E+04I 3 5 I .889E+04I I .846E+04I2 5 I .802E+04I 1 4 I .758E+04I 3 5 I .714E+04I 2 I .671E+04I 1 3 I .627E+04I 2 5 I .583E+04I = 3 I .540E+04I 2 1 I .496E+04I = 5 I .452E+04I = 5 5 I .408E+04I = 3 5 5 5 5 I .365E+04I = = 3 5 I .321E+04I 2 1 4 = = = 5 I .277E+04I 2 = = 1 1 = I .233E+04I 2 2 2 = 5 I .190E+04I 2 = 5 I .146E+04I = = 1 I .102E+04I = = = 5I .584E+03I 4 = =I .146E+03I 4I I---I---I---I---I---I---I---I---I---I---I---I---I---I---I---I---I 250.32 273.36 296.40 319.44 342.48 STANDARD DEVN. OF CALCULATED MOLAR ABSORPTIVITIES WAVELENGTH 1 2 3 4 5 250.32 8.2664D+01 4.0969D+01 5.4896D+01 4.6734D+01 5.0206D+01 255.44 6.4125D+01 3.1781D+01 4.2585D+01 3.6253D+01 3.8946D+01 260.56 5.9546D+01 2.9512D+01 3.9544D+01 3.3664D+01 3.6165D+01 265.68 6.5894D+01 3.2658D+01 4.3759D+01 3.7253D+01 4.0020D+01 270.80 6.5736D+01 3.2580D+01 4.3655D+01 3.7164D+01 3.9925D+01 275.92 4.3640D+01 2.1629D+01 2.8981D+01 2.4672D+01 2.6505D+01 281.04 3.4150D+01 1.6925D+01 2.2679D+01 1.9307D+01 2.0741D+01 286.16 3.9940D+01 1.9795D+01 2.6524D+01 2.2580D+01 2.4257D+01 291.28 5.3351D+01 2.6441D+01 3.5430D+01 3.0162D+01 3.2403D+01 296.40 7.1020D+01 3.5198D+01 4.7163D+01 4.0151D+01 4.3134D+01 301.52 8.9466D+01 4.4341D+01 5.9414D+01 5.0580D+01 5.4337D+01 306.64 1.0297D+02 5.1033D+01 6.8381D+01 5.8214D+01 6.2538D+01 311.76 1.0450D+02 5.1792D+01 6.9398D+01 5.9080D+01 6.3469D+01 316.88 9.4148D+01 4.6661D+01 6.2523D+01 5.3226D+01 5.7181D+01 322.00 7.0900D+01 3.5139D+01 4.7084D+01 4.0083D+01 4.3061D+01 327.12 4.7813D+01 2.3697D+01 3.1752D+01 2.7031D+01 2.9039D+01 332.24 2.7222D+01 1.3491D+01 1.8078D+01 1.5390D+01 1.6533D+01 337.36 1.7735D+01 8.7899D+00 1.1778D+01 1.0027D+01 1.0772D+01 342.48 1.3569D+01 6.7249D+00 9.0109D+00 7.6711D+00 8.2410D+00 1Titrace Metho Irča 10A 1 VERTICAL UNIT = .326E+01 HORIZONTAL UNIT = .144E+01 I---I---I---I---I---I---I---I---I---I---I---I---I---I---I---I---I .105E+03I 1 1 I .101E+03I I .980E+02I I .947E+02I 1 I .915E+02I 1 I .882E+02I I .849E+02I1 I .817E+02I I .784E+02I I .752E+02I I .719E+02I 1 3 1 I .687E+02I 1 1 3 I .654E+02I 1 5 5 3 I .621E+02I 1 3 4 I .589E+02I 4 5 I .556E+02I3 1 5 4 I .524E+02I5 4 2 2 I .491E+02I4 3 2 3 1 I .458E+02I 3 3 3 1 5 2 5 I .426E+02I2 3 5 5 1 4 4 I .393E+02I = 5 4 4 I .361E+02I 4 1 3 2 2 I .328E+02I 2 2 2 = 3 I .295E+02I 2 = 3 2 = 1 I .263E+02I 4 5 2 I .230E+02I 2 = = I .198E+02I = = 1 I .165E+02I = 1I .132E+02I = I .998E+01I 2 =I .672E+01I 2I I---I---I---I---I---I---I---I---I---I---I---I---I---I---I---I---I 250.32 273.36 296.40 319.44 342.48 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 meto CHARACTER 1 IS USED TO REPRESENT THE SPECIES meto(1)H(1) CHARACTER 2 IS USED TO REPRESENT THE SPECIES meto(1)H(2) CHARACTER 3 IS USED TO REPRESENT THE SPECIES meto(1)H(3) CHARACTER 4 IS USED TO REPRESENT THE SPECIES meto(1)H(4) COMPARISON SPECTRA NUMBER 1 RESIDUAL 250.32 *3 4S * 1.367D-02 255.44 *3 4S * 9.370D-03 260.56 * *T * 1.074D-02 265.68 * *T * 1.412D-02 270.80 * E* * 1.485D-02 275.92 * *T+ + + + + + + + + * 9.975D-03 281.04 * S * 7.873D-03 286.16 * *T * 9.604D-03 291.28 * *T * 1.274D-02 296.40 * E* * 1.681D-02 301.52 * E* * 2.102D-02 306.64 * E4T * 2.415D-02 311.76 * E4T * 2.448D-02 316.88 * E4T * 2.207D-02 322.00 * E* * 1.711D-02 327.12 *E* + + + + + + + + + * 1.127D-02 332.24 ** * 6.576D-03 337.36 * * 4.063D-03 342.48 * * 2.844D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 1 = 1.6547D-02 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 250.320 .000 .000 .000 .000 .000 .001 4.376 95.623 255.440 .000 .000 .000 .000 .000 .001 4.445 95.555 260.560 .000 .000 .000 .000 .000 .001 4.962 95.037 265.680 .000 .000 .000 .000 .000 .001 5.703 94.296 270.800 .000 .000 .000 .000 .000 .001 6.130 93.869 275.920 .000 .000 .000 .000 .000 .001 5.990 94.010 281.040 .000 .000 .000 .000 .000 .001 5.593 94.406 286.160 .000 .000 .000 .000 .000 .001 5.263 94.736 291.280 .000 .000 .000 .000 .000 .001 5.070 94.930 296.400 .000 .000 .000 .000 .000 .001 4.951 95.048 301.520 .000 .000 .000 .000 .000 .001 4.914 95.085 306.640 .000 .000 .000 .000 .000 .001 5.000 94.999 311.760 .000 .000 .000 .000 .000 .001 5.197 94.802 316.880 .000 .000 .000 .000 .000 .001 5.456 94.543 322.000 .000 .000 .000 .000 .000 .001 5.797 94.202 327.120 .000 .000 .000 .000 .000 .001 6.259 93.740 332.240 .000 .000 .000 .000 .000 .001 7.047 92.952 337.360 .000 .000 .000 .000 .000 .002 8.570 91.429 342.480 .000 .000 .000 .000 .000 .002 10.586 89.412 COMPARISON SPECTRA NUMBER 2 RESIDUAL 250.32 *3 4S * 1.220D-03 255.44 *3 4S * 3.446D-04 260.56 *3 4S * 1.357D-03 265.68 * 4S * 1.700D-03 270.80 * 4S * 1.271D-03 275.92 * 4S+ + + + + + + + + *-2.086D-04 281.04 * 4S *-1.136D-04 286.16 * 4S * 8.380D-04 291.28 * *T * 2.060D-03 296.40 * S * 3.597D-03 301.52 * S * 4.832D-03 306.64 * *T * 5.885D-03 311.76 * *T * 6.068D-03 316.88 * *T * 5.343D-03 322.00 * S * 3.369D-03 327.12 * S + + + + + + + + + * 2.049D-03 332.24 *S * 3.206D-04 337.36 * *-4.638D-04 342.48 * *-9.023D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 2 = 3.3260D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 250.320 .000 .000 .000 .000 .000 .001 5.227 94.772 255.440 .000 .000 .000 .000 .000 .001 5.307 94.691 260.560 .000 .000 .000 .000 .000 .001 5.919 94.080 265.680 .000 .000 .000 .000 .000 .001 6.793 93.206 270.800 .000 .000 .000 .000 .000 .001 7.296 92.703 275.920 .000 .000 .000 .000 .000 .001 7.130 92.869 281.040 .000 .000 .000 .000 .000 .001 6.664 93.335 286.160 .000 .000 .000 .000 .000 .001 6.275 93.724 291.280 .000 .000 .000 .000 .000 .001 6.046 93.953 296.400 .000 .000 .000 .000 .000 .001 5.907 94.092 301.520 .000 .000 .000 .000 .000 .001 5.862 94.137 306.640 .000 .000 .000 .000 .000 .001 5.964 94.035 311.760 .000 .000 .000 .000 .000 .001 6.196 93.802 316.880 .000 .000 .000 .000 .000 .001 6.502 93.497 322.000 .000 .000 .000 .000 .000 .001 6.904 93.095 327.120 .000 .000 .000 .000 .000 .001 7.447 92.552 332.240 .000 .000 .000 .000 .000 .002 8.371 91.628 337.360 .000 .000 .000 .000 .000 .002 10.148 89.849 342.480 .000 .000 .000 .000 .000 .003 12.485 87.512 COMPARISON SPECTRA NUMBER 3 RESIDUAL 250.32 * 3 4 TE *-2.856D-03 255.44 *3 4 S *-2.625D-03 260.56 *3 4 S *-2.900D-03 265.68 *3 4S *-3.336D-03 270.80 *3 4TE *-2.975D-03 275.92 * 4S+ + + + + + + + + *-2.078D-03 281.04 * 4S *-1.156D-03 286.16 * 4S *-8.554D-04 291.28 * 4S *-3.567D-04 296.40 * S *-3.351D-04 301.52 * S *-3.339D-04 306.64 * 4S *-3.300D-04 311.76 * 4S *-3.568D-04 316.88 * 4S * 6.692D-05 322.00 * S *-3.486D-04 327.12 * S + + + + + + + + + * 4.681D-04 332.24 *S * 3.305D-04 337.36 * * 4.365D-04 342.48 * * 5.803D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 3 = 1.8510D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 250.320 .000 .000 .000 .000 .000 .002 6.894 93.104 255.440 .000 .000 .000 .000 .000 .002 6.999 92.999 260.560 .000 .000 .000 .000 .000 .002 7.790 92.208 265.680 .000 .000 .000 .000 .000 .002 8.914 91.084 270.800 .000 .000 .000 .000 .000 .003 9.557 90.440 275.920 .000 .000 .000 .000 .000 .002 9.345 90.652 281.040 .000 .000 .000 .000 .000 .002 8.748 91.250 286.160 .000 .000 .000 .000 .000 .002 8.248 91.750 291.280 .000 .000 .000 .000 .000 .002 7.954 92.044 296.400 .000 .000 .000 .000 .000 .002 7.774 92.224 301.520 .000 .000 .000 .000 .000 .002 7.716 92.282 306.640 .000 .000 .000 .000 .000 .002 7.848 92.150 311.760 .000 .000 .000 .000 .000 .002 8.147 91.851 316.880 .000 .000 .000 .000 .000 .002 8.540 91.457 322.000 .000 .000 .000 .000 .000 .002 9.056 90.942 327.120 .000 .000 .000 .000 .000 .003 9.750 90.247 332.240 .000 .000 .000 .000 .000 .003 10.926 89.071 337.360 .000 .000 .000 .000 .000 .004 13.169 86.827 342.480 .000 .000 .000 .000 .000 .006 16.076 83.918 COMPARISON SPECTRA NUMBER 4 RESIDUAL 250.32 * 3 4 S *-3.241D-03 255.44 * 3 4 S *-2.626D-03 260.56 * 3 4 S *-3.590D-03 265.68 *3 4 TE *-4.573D-03 270.80 *3 4TE *-4.675D-03 275.92 *3 4S+ + + + + + + + + *-2.753D-03 281.04 *3 4S *-2.298D-03 286.16 *3 4S *-2.166D-03 291.28 * 4S *-2.691D-03 296.40 * 4TE *-3.205D-03 301.52 * 4S *-3.944D-03 306.64 * 4S *-4.420D-03 311.76 * 4S *-4.454D-03 316.88 * 4S *-4.441D-03 322.00 * S *-3.442D-03 327.12 * S + + + + + + + + + *-2.508D-03 332.24 *S *-1.297D-03 337.36 * *-1.044D-03 342.48 * *-9.324D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 4 = 3.6927D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 250.320 .000 .000 .000 .000 .000 .004 10.374 89.622 255.440 .000 .000 .000 .000 .000 .004 10.526 89.470 260.560 .000 .000 .000 .000 .000 .005 11.665 88.331 265.680 .000 .000 .000 .000 .000 .005 13.267 86.727 270.800 .000 .000 .000 .000 .000 .006 14.176 85.818 275.920 .000 .000 .000 .000 .000 .006 13.877 86.117 281.040 .000 .000 .000 .000 .000 .005 13.032 86.962 286.160 .000 .000 .000 .000 .000 .005 12.320 87.675 291.280 .000 .000 .000 .000 .000 .005 11.900 88.095 296.400 .000 .000 .000 .000 .000 .005 11.642 88.354 301.520 .000 .000 .000 .000 .000 .005 11.559 88.436 306.640 .000 .000 .000 .000 .000 .005 11.748 88.248 311.760 .000 .000 .000 .000 .000 .005 12.176 87.819 316.880 .000 .000 .000 .000 .000 .005 12.737 87.258 322.000 .000 .000 .000 .000 .000 .005 13.468 86.526 327.120 .000 .000 .000 .000 .000 .006 14.447 85.547 332.240 .000 .000 .000 .000 .000 .007 16.088 83.904 337.360 .000 .000 .000 .000 .000 .010 19.162 80.828 342.480 .000 .000 .000 .000 .000 .013 23.041 76.946 COMPARISON SPECTRA NUMBER 5 RESIDUAL 250.32 * 3 4 S *-2.697D-03 255.44 * 3 4 S *-1.809D-03 260.56 * 3 4 S *-3.195D-03 265.68 * 3 4 TE *-4.468D-03 270.80 * 3 4 S *-4.647D-03 275.92 *3 4 S+ + + + + + + + + *-3.090D-03 281.04 *3 4S *-1.964D-03 286.16 *3 4 S *-2.393D-03 291.28 *3 4 S *-3.122D-03 296.40 *3 4TE *-4.250D-03 301.52 *3 4S *-5.161D-03 306.64 *3 4 S *-6.374D-03 311.76 *3 4S *-6.451D-03 316.88 * 4S *-5.549D-03 322.00 * S *-4.165D-03 327.12 *4S + + + + + + + + + *-2.840D-03 332.24 *S *-1.425D-03 337.36 * *-7.389D-04 342.48 * *-3.707D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 5 = 4.2977D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 250.320 .000 .000 .000 .000 .000 .008 14.107 85.885 255.440 .000 .000 .000 .000 .000 .008 14.305 85.687 260.560 .000 .000 .000 .000 .000 .009 15.781 84.210 265.680 .000 .000 .000 .000 .000 .010 17.835 82.155 270.800 .000 .000 .000 .000 .000 .011 18.987 81.002 275.920 .000 .000 .000 .000 .000 .011 18.609 81.380 281.040 .000 .000 .000 .000 .000 .010 17.535 82.455 286.160 .000 .000 .000 .000 .000 .010 16.624 83.366 291.280 .000 .000 .000 .000 .000 .009 16.083 83.907 296.400 .000 .000 .000 .000 .000 .009 15.751 84.240 301.520 .000 .000 .000 .000 .000 .009 15.645 84.346 306.640 .000 .000 .000 .000 .000 .009 15.888 84.103 311.760 .000 .000 .000 .000 .000 .009 16.439 83.552 316.880 .000 .000 .000 .000 .000 .010 17.158 82.833 322.000 .000 .000 .000 .000 .000 .010 18.090 81.900 327.120 .000 .000 .000 .000 .000 .011 19.330 80.659 332.240 .000 .000 .000 .000 .000 .014 21.387 78.600 337.360 .000 .000 .000 .000 .000 .018 25.169 74.813 342.480 .000 .000 .000 .000 .000 .023 29.814 70.163 COMPARISON SPECTRA NUMBER 6 RESIDUAL 250.32 * 3 4 S *-2.222D-03 255.44 * 3 4 S *-1.135D-03 260.56 * 3 4 S *-2.259D-03 265.68 * 3 4 S *-3.648D-03 270.80 * 3 4 S *-3.911D-03 275.92 * 3 4 T+ + + + + + + + + *-2.171D-03 281.04 * 3 4 S *-1.884D-03 286.16 *3 4 S *-2.532D-03 291.28 *3 4 S *-3.592D-03 296.40 *3 4TE *-4.995D-03 301.52 *3 4 S *-6.345D-03 306.64 *3 4 S *-7.196D-03 311.76 *3 4 S *-7.438D-03 316.88 *3 4 S *-6.787D-03 322.00 * 4TE *-5.465D-03 327.12 *4S + + + + + + + + + *-3.236D-03 332.24 *S *-1.863D-03 337.36 * *-8.694D-04 342.48 * *-5.043D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 6 = 4.6956D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 250.320 .000 .000 .000 .000 .000 .017 19.762 80.222 255.440 .000 .000 .000 .000 .000 .017 20.020 79.963 260.560 .000 .000 .000 .000 .000 .019 21.934 78.047 265.680 .000 .000 .000 .000 .000 .021 24.555 75.424 270.800 .000 .000 .000 .000 .000 .023 26.004 73.973 275.920 .000 .000 .000 .000 .000 .023 25.531 74.447 281.040 .000 .000 .000 .000 .000 .022 24.175 75.803 286.160 .000 .000 .000 .000 .000 .020 23.016 76.964 291.280 .000 .000 .000 .000 .000 .020 22.323 77.657 296.400 .000 .000 .000 .000 .000 .019 21.896 78.085 301.520 .000 .000 .000 .000 .000 .019 21.759 78.223 306.640 .000 .000 .000 .000 .000 .018 22.072 77.910 311.760 .000 .000 .000 .000 .000 .019 22.780 77.201 316.880 .000 .000 .000 .000 .000 .020 23.697 76.283 322.000 .000 .000 .000 .000 .000 .021 24.878 75.101 327.120 .000 .000 .000 .000 .000 .023 26.432 73.545 332.240 .000 .000 .000 .000 .000 .028 28.972 71.000 337.360 .000 .000 .000 .000 .000 .036 33.522 66.442 342.480 .000 .000 .000 .000 .000 .046 38.904 61.050 COMPARISON SPECTRA NUMBER 7 RESIDUAL 250.32 * 3 4 S *-1.700D-03 255.44 * 3 4 S *-6.791D-04 260.56 * 3 4 S *-1.069D-03 265.68 * 3 4 S *-2.191D-03 270.80 * 3 4 S *-2.473D-03 275.92 * 3 4 + + + + + + + + + *-1.487D-03 281.04 * 3 4 S *-1.232D-03 286.16 * 3 4 S *-2.174D-03 291.28 * 3 4 S *-3.428D-03 296.40 * 3 4 TE *-4.961D-03 301.52 * 3 4 S *-6.545D-03 306.64 * 3 4 S *-7.708D-03 311.76 * 3 4 S *-7.893D-03 316.88 *3 4 S *-7.239D-03 322.00 *34TE *-5.089D-03 327.12 *4S + + + + + + + + + *-3.538D-03 332.24 *S *-2.017D-03 337.36 * *-9.862D-04 342.48 * *-7.686D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 7 = 4.6276D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 250.320 .000 .000 .000 .000 .000 .039 28.488 71.472 255.440 .000 .000 .000 .000 .000 .040 28.820 71.140 260.560 .000 .000 .000 .000 .000 .044 31.245 68.711 265.680 .000 .000 .000 .000 .000 .049 34.486 65.466 270.800 .000 .000 .000 .000 .000 .051 36.239 63.710 275.920 .000 .000 .000 .000 .000 .051 35.669 64.280 281.040 .000 .000 .000 .000 .000 .049 34.022 65.929 286.160 .000 .000 .000 .000 .000 .047 32.594 67.359 291.280 .000 .000 .000 .000 .000 .045 31.733 68.222 296.400 .000 .000 .000 .000 .000 .044 31.197 68.759 301.520 .000 .000 .000 .000 .000 .043 31.026 68.931 306.640 .000 .000 .000 .000 .000 .043 31.418 68.539 311.760 .000 .000 .000 .000 .000 .043 32.302 67.655 316.880 .000 .000 .000 .000 .000 .045 33.436 66.519 322.000 .000 .000 .000 .000 .000 .048 34.879 65.073 327.120 .000 .000 .000 .000 .000 .053 36.751 63.196 332.240 .000 .000 .000 .000 .000 .062 39.744 60.194 337.360 .000 .000 .000 .000 .000 .078 44.910 55.012 342.480 .000 .000 .000 .000 .000 .097 50.717 49.186 COMPARISON SPECTRA NUMBER 8 RESIDUAL 250.32 * 3 4 S *-1.089D-03 255.44 * 3 4 S * 8.935D-05 260.56 * 3 4 S *-1.780D-04 265.68 * 3 4 S *-6.434D-04 270.80 * 3 4 S *-9.985D-04 275.92 * 34 + + + + + + + + + *-3.882D-04 281.04 * 3 4 S *-6.593D-04 286.16 * 34 S *-1.698D-03 291.28 * 34 S *-3.128D-03 296.40 * 34 TE *-4.760D-03 301.52 * 3 4 S *-6.188D-03 306.64 * 3 4 S *-7.295D-03 311.76 * 34 S *-7.430D-03 316.88 * 34 S *-6.955D-03 322.00 *34TE *-4.553D-03 327.12 **S + + + + + + + + + *-3.470D-03 332.24 *S *-1.639D-03 337.36 * *-9.226D-04 342.48 * *-2.731D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 8 = 4.2427D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 250.320 .000 .000 .000 .000 .000 .071 36.049 63.880 255.440 .000 .000 .000 .000 .000 .072 36.424 63.505 260.560 .000 .000 .000 .000 .000 .078 39.136 60.787 265.680 .000 .000 .000 .000 .000 .085 42.684 57.231 270.800 .000 .000 .000 .000 .000 .089 44.568 55.343 275.920 .000 .000 .000 .000 .000 .089 43.958 55.953 281.040 .000 .000 .000 .000 .000 .086 42.180 57.733 286.160 .000 .000 .000 .000 .000 .082 40.622 59.295 291.280 .000 .000 .000 .000 .000 .080 39.674 60.246 296.400 .000 .000 .000 .000 .000 .078 39.082 60.840 301.520 .000 .000 .000 .000 .000 .076 38.892 61.032 306.640 .000 .000 .000 .000 .000 .076 39.327 60.597 311.760 .000 .000 .000 .000 .000 .077 40.302 59.621 316.880 .000 .000 .000 .000 .000 .079 41.544 58.377 322.000 .000 .000 .000 .000 .000 .084 43.109 56.807 327.120 .000 .000 .000 .000 .000 .091 45.114 54.794 332.240 .000 .000 .000 .000 .000 .106 48.264 51.630 337.360 .000 .000 .000 .000 .000 .132 53.543 46.325 342.480 .000 .000 .000 .000 .000 .160 59.253 40.587 COMPARISON SPECTRA NUMBER 9 RESIDUAL 250.32 * * TE *-2.633D-03 255.44 * 34 S *-1.198D-03 260.56 * 43 S *-1.469D-04 265.68 * 4 3 S * 2.785D-04 270.80 * 4 3 S * 2.886D-04 275.92 * 4 3 + + + + + + + + + * 3.534D-04 281.04 * 4 3 S * 8.241D-05 286.16 * 43 S *-1.160D-03 291.28 * 43 S *-2.466D-03 296.40 * 43 TE *-3.920D-03 301.52 * * S *-5.020D-03 306.64 * * S *-5.881D-03 311.76 * 43 S *-5.925D-03 316.88 * * S *-4.923D-03 322.00 *43TE *-3.680D-03 327.12 **S + + + + + + + + + *-2.518D-03 332.24 *S *-1.162D-03 337.36 * *-6.034D-04 342.48 * *-2.725D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 9 = 3.3889D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 250.320 .000 .000 .000 .000 .000 .166 49.201 50.634 255.440 .000 .000 .000 .000 .000 .168 49.604 50.228 260.560 .000 .000 .000 .000 .000 .179 52.480 47.341 265.680 .000 .000 .000 .000 .000 .193 56.112 43.695 270.800 .000 .000 .000 .000 .000 .200 57.984 41.816 275.920 .000 .000 .000 .000 .000 .201 57.381 42.418 281.040 .000 .000 .000 .000 .000 .196 55.604 44.200 286.160 .000 .000 .000 .000 .000 .189 54.018 45.793 291.280 .000 .000 .000 .000 .000 .183 53.040 46.776 296.400 .000 .000 .000 .000 .000 .179 52.424 47.397 301.520 .000 .000 .000 .000 .000 .176 52.227 47.598 306.640 .000 .000 .000 .000 .000 .174 52.682 47.143 311.760 .000 .000 .000 .000 .000 .176 53.693 46.131 316.880 .000 .000 .000 .000 .000 .180 54.964 44.856 322.000 .000 .000 .000 .000 .000 .189 56.540 43.271 327.120 .000 .000 .000 .000 .000 .204 58.518 41.278 332.240 .000 .000 .000 .000 .000 .233 61.536 38.230 337.360 .000 .000 .000 .000 .000 .282 66.369 33.349 342.480 .000 .000 .000 .000 .000 .331 71.303 28.366 COMPARISON SPECTRA NUMBER 10 RESIDUAL 250.32 * 4 3 S *-3.089D-03 255.44 * 4 3 S *-1.852D-03 260.56 * 4 3 S *-4.703D-04 265.68 * 4 3 S * 1.235D-03 270.80 * 4 3 S * 1.524D-03 275.92 * 4 3 + + + + + + + + + * 1.082D-03 281.04 * 4 3 S * 9.795D-05 286.16 * 4 3 S *-6.338D-04 291.28 * 4 3 S *-1.721D-03 296.40 * 4 3 S *-2.360D-03 301.52 * 4 3 S *-3.288D-03 306.64 * 4 3 S *-3.600D-03 311.76 * 4 3 S *-3.504D-03 316.88 *4 3 S *-3.216D-03 322.00 *43TE *-1.910D-03 327.12 *3S + + + + + + + + + *-1.396D-03 332.24 *S *-7.427D-04 337.36 *E *-5.514D-04 342.48 * *-1.677D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 10 = 2.3099D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 250.320 .000 .000 .000 .000 .000 .372 62.840 36.788 255.440 .000 .000 .000 .000 .000 .376 63.213 36.411 260.560 .000 .000 .000 .000 .000 .395 65.826 33.778 265.680 .000 .000 .000 .000 .000 .417 69.013 30.570 270.800 .000 .000 .000 .000 .000 .428 70.606 28.965 275.920 .000 .000 .000 .000 .000 .431 70.094 29.475 281.040 .000 .000 .000 .000 .000 .424 68.570 31.006 286.160 .000 .000 .000 .000 .000 .413 67.187 32.400 291.280 .000 .000 .000 .000 .000 .403 66.324 33.273 296.400 .000 .000 .000 .000 .000 .395 65.776 33.829 301.520 .000 .000 .000 .000 .000 .388 65.602 34.010 306.640 .000 .000 .000 .000 .000 .384 66.013 33.603 311.760 .000 .000 .000 .000 .000 .385 66.913 32.702 316.880 .000 .000 .000 .000 .000 .393 68.027 31.581 322.000 .000 .000 .000 .000 .000 .407 69.386 30.207 327.120 .000 .000 .000 .000 .000 .436 71.053 28.511 332.240 .000 .000 .000 .000 .000 .490 73.525 25.984 337.360 .000 .000 .000 .000 .000 .577 77.321 22.101 342.480 .000 .000 .000 .000 .000 .662 81.006 18.332 COMPARISON SPECTRA NUMBER 11 RESIDUAL 250.32 * 4 3 S *-3.512D-03 255.44 * 4 3 S *-2.820D-03 260.56 * 4 3 TE *-7.518D-04 265.68 * 4 3 S * 6.189D-05 270.80 * 4 3 S * 7.137D-04 275.92 *4 3+ + + + + + + + + * 4.804D-04 281.04 *4 3 S *-1.677D-05 286.16 *4 3 S *-2.021D-04 291.28 *4 3 S *-6.436D-04 296.40 *4 3S *-6.076D-04 301.52 *4 3 S *-6.372D-04 306.64 *4 3 S *-2.997D-04 311.76 *4 3S *-3.500D-04 316.88 * 3S *-1.343D-04 322.00 * 3S * 2.621D-04 327.12 * S + + + + + + + + + * 1.096D-04 332.24 *S * 1.058D-04 337.36 *S * 3.044D-04 342.48 * *-6.109D-06 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 11 = 1.2447D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 250.320 .000 .000 .000 .000 .000 1.015 78.127 20.858 255.440 .000 .000 .000 .000 .000 1.023 78.387 20.590 260.560 .000 .000 .000 .000 .000 1.056 80.181 18.763 265.680 .000 .000 .000 .000 .000 1.089 82.288 16.623 270.800 .000 .000 .000 .000 .000 1.108 83.307 15.585 275.920 .000 .000 .000 .000 .000 1.118 82.971 15.911 281.040 .000 .000 .000 .000 .000 1.112 81.982 16.906 286.160 .000 .000 .000 .000 .000 1.093 81.077 17.830 291.280 .000 .000 .000 .000 .000 1.073 80.508 18.419 296.400 .000 .000 .000 .000 .000 1.056 80.146 18.797 301.520 .000 .000 .000 .000 .000 1.038 80.039 18.923 306.640 .000 .000 .000 .000 .000 1.024 80.329 18.648 311.760 .000 .000 .000 .000 .000 1.022 80.939 18.039 316.880 .000 .000 .000 .000 .000 1.033 81.675 17.291 322.000 .000 .000 .000 .000 .000 1.062 82.549 16.389 327.120 .000 .000 .000 .000 .000 1.124 83.582 15.294 332.240 .000 .000 .000 .000 .000 1.243 85.049 13.707 337.360 .000 .000 .000 .000 .000 1.428 87.205 11.367 342.480 .000 .000 .000 .000 .000 1.598 89.197 9.205 COMPARISON SPECTRA NUMBER 12 RESIDUAL 250.32 * 4 3 S *-2.438D-03 255.44 *4 3 S *-2.373D-03 260.56 *4 3 S *-1.866D-03 265.68 *4 3 S *-1.221D-03 270.80 * 3 S *-1.006D-03 275.92 * +S + + + + + + + + *-9.317D-04 281.04 * 3S *-6.926D-04 286.16 * 3S *-1.756D-04 291.28 * 3S * 6.255D-04 296.40 * 3S * 1.299D-03 301.52 * 3S * 2.010D-03 306.64 * S * 2.419D-03 311.76 * 3S * 2.817D-03 316.88 * 3S * 2.704D-03 322.00 * *T * 1.570D-03 327.12 * S + + + + + + + + + * 1.565D-03 332.24 *S * 6.337D-04 337.36 *S * 2.732D-04 342.48 * * 9.930D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 12 = 1.8539D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 250.320 .000 .000 .000 .000 .000 3.182 88.317 8.502 255.440 .000 .000 .000 .000 .000 3.200 88.425 8.375 260.560 .000 .000 .000 .000 .000 3.257 89.215 7.528 265.680 .000 .000 .000 .000 .000 3.309 90.126 6.565 270.800 .000 .000 .000 .000 .000 3.339 90.552 6.109 275.920 .000 .000 .000 .000 .000 3.377 90.373 6.249 281.040 .000 .000 .000 .000 .000 3.383 89.930 6.687 286.160 .000 .000 .000 .000 .000 3.347 89.552 7.101 291.280 .000 .000 .000 .000 .000 3.303 89.328 7.369 296.400 .000 .000 .000 .000 .000 3.260 89.197 7.543 301.520 .000 .000 .000 .000 .000 3.207 89.189 7.603 306.640 .000 .000 .000 .000 .000 3.158 89.361 7.480 311.760 .000 .000 .000 .000 .000 3.139 89.655 7.205 316.880 .000 .000 .000 .000 .000 3.157 89.974 6.868 322.000 .000 .000 .000 .000 .000 3.223 90.311 6.465 327.120 .000 .000 .000 .000 .000 3.381 90.639 5.980 332.240 .000 .000 .000 .000 .000 3.691 91.020 5.289 337.360 .000 .000 .000 .000 .000 4.157 91.541 4.303 342.480 .000 .000 .000 .000 .000 4.572 92.004 3.424 COMPARISON SPECTRA NUMBER 13 RESIDUAL 250.32 * 2 3 ET * 7.292D-03 255.44 * 2 3 ET * 5.412D-03 260.56 *2 3 S * 3.866D-03 265.68 *2 3 S * 3.161D-03 270.80 *2 3S * 3.202D-03 275.92 *2 3+T + + + + + + + + * 1.431D-03 281.04 * 3S * 1.644D-03 286.16 * 3S * 2.448D-03 291.28 * 3S * 3.269D-03 296.40 * 3S * 4.087D-03 301.52 * *T * 5.053D-03 306.64 * S * 5.538D-03 311.76 * *T * 5.361D-03 316.88 * 3S * 4.865D-03 322.00 * *T * 3.172D-03 327.12 * S + + + + + + + + + * 2.363D-03 332.24 *S * 9.638D-04 337.36 *S * 3.969D-04 342.48 * * 2.303D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 13 = 4.3296D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 250.320 .000 .000 .000 .000 .001 9.415 87.748 2.836 255.440 .000 .000 .000 .000 .001 9.458 87.751 2.790 260.560 .000 .000 .000 .000 .001 9.563 87.945 2.491 265.680 .000 .000 .000 .000 .001 9.644 88.198 2.157 270.800 .000 .000 .000 .000 .001 9.699 88.301 2.000 275.920 .000 .000 .000 .000 .001 9.811 88.142 2.046 281.040 .000 .000 .000 .000 .001 9.856 87.948 2.196 286.160 .000 .000 .000 .000 .001 9.782 87.878 2.340 291.280 .000 .000 .000 .000 .001 9.680 87.886 2.434 296.400 .000 .000 .000 .000 .001 9.571 87.931 2.497 301.520 .000 .000 .000 .000 .001 9.430 88.049 2.520 306.640 .000 .000 .000 .000 .001 9.288 88.231 2.480 311.760 .000 .000 .000 .000 .001 9.219 88.395 2.385 316.880 .000 .000 .000 .000 .001 9.248 88.484 2.268 322.000 .000 .000 .000 .000 .001 9.405 88.468 2.126 327.120 .000 .000 .000 .000 .001 9.803 88.242 1.955 332.240 .000 .000 .000 .000 .001 10.591 87.697 1.711 337.360 .000 .000 .000 .000 .001 11.750 86.878 1.371 342.480 .000 .000 .000 .000 .001 12.754 86.168 1.077 COMPARISON SPECTRA NUMBER 14 RESIDUAL 250.32 * 2 3 S * 7.913D-03 255.44 * 2 3 S * 6.070D-03 260.56 * 2 3 ET * 4.318D-03 265.68 * 2 3 S * 3.228D-03 270.80 * 2 3 S * 2.460D-03 275.92 *2 3 + + + + + + + + + * 1.866D-03 281.04 *2 3 S * 1.868D-03 286.16 *2 3 S * 2.370D-03 291.28 *2 3S * 3.396D-03 296.40 *2 3S * 4.028D-03 301.52 *2 3ET * 5.001D-03 306.64 *2 3S * 5.289D-03 311.76 * *T * 5.307D-03 316.88 * *T * 4.415D-03 322.00 * S * 3.398D-03 327.12 * S + + + + + + + + + * 1.793D-03 332.24 *S * 8.018D-04 337.36 *S * 3.253D-04 342.48 * *-1.455D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 14 = 4.4051D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 250.320 .000 .000 .000 .000 .002 15.939 82.576 1.484 255.440 .000 .000 .000 .000 .002 16.003 82.537 1.459 260.560 .000 .000 .000 .000 .002 16.148 82.550 1.300 265.680 .000 .000 .000 .000 .002 16.252 82.623 1.123 270.800 .000 .000 .000 .000 .002 16.327 82.631 1.040 275.920 .000 .000 .000 .000 .002 16.505 82.429 1.064 281.040 .000 .000 .000 .000 .002 16.585 82.272 1.142 286.160 .000 .000 .000 .000 .002 16.480 82.300 1.218 291.280 .000 .000 .000 .000 .002 16.326 82.403 1.269 296.400 .000 .000 .000 .000 .002 16.161 82.535 1.303 301.520 .000 .000 .000 .000 .002 15.941 82.740 1.316 306.640 .000 .000 .000 .000 .002 15.715 82.986 1.296 311.760 .000 .000 .000 .000 .002 15.600 83.151 1.247 316.880 .000 .000 .000 .000 .002 15.637 83.175 1.185 322.000 .000 .000 .000 .000 .002 15.875 83.014 1.109 327.120 .000 .000 .000 .000 .002 16.486 82.496 1.016 332.240 .000 .000 .000 .000 .003 17.690 81.424 .883 337.360 .000 .000 .000 .000 .003 19.431 79.865 .701 342.480 .000 .000 .000 .000 .003 20.912 78.540 .545 COMPARISON SPECTRA NUMBER 15 RESIDUAL 250.32 * 2 3 S *-1.711D-04 255.44 * 2 3 S *-6.225D-04 260.56 * 2 3 S *-1.049D-03 265.68 * 2 3 S *-1.491D-03 270.80 * 2 3 S *-1.657D-03 275.92 * 2 3 + + + + + + + + + *-1.191D-03 281.04 * 2 3 S *-3.503D-04 286.16 * 2 3 S *-4.878D-05 291.28 * 2 3 S * 7.829D-04 296.40 * 2 3 S * 1.731D-03 301.52 * 2 3 S * 2.108D-03 306.64 * 2 3 S * 2.586D-03 311.76 *2 3 S * 2.548D-03 316.88 *2 3S * 2.181D-03 322.00 *23S * 1.512D-03 327.12 *3S + + + + + + + + + * 9.306D-04 332.24 *S * 6.630D-04 337.36 *S * 3.182D-04 342.48 * * 2.395D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 15 = 1.5868D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 250.320 .000 .000 .000 .000 .009 33.260 66.272 .458 255.440 .000 .000 .000 .000 .009 33.363 66.178 .450 260.560 .000 .000 .000 .000 .009 33.577 66.015 .400 265.680 .000 .000 .000 .000 .009 33.719 65.927 .345 270.800 .000 .000 .000 .000 .010 33.827 65.844 .319 275.920 .000 .000 .000 .000 .010 34.124 65.541 .325 281.040 .000 .000 .000 .000 .010 34.266 65.375 .349 286.160 .000 .000 .000 .000 .009 34.108 65.509 .373 291.280 .000 .000 .000 .000 .009 33.865 65.737 .389 296.400 .000 .000 .000 .000 .009 33.599 65.992 .401 301.520 .000 .000 .000 .000 .009 33.238 66.347 .406 306.640 .000 .000 .000 .000 .010 32.858 66.731 .401 311.760 .000 .000 .000 .000 .010 32.657 66.946 .386 316.880 .000 .000 .000 .000 .011 32.710 66.912 .367 322.000 .000 .000 .000 .000 .012 33.092 66.554 .342 327.120 .000 .000 .000 .000 .013 34.083 65.593 .311 332.240 .000 .000 .000 .000 .015 35.996 63.723 .266 337.360 .000 .000 .000 .000 .016 38.663 61.115 .206 342.480 .000 .000 .000 .000 .016 40.838 58.988 .158 COMPARISON SPECTRA NUMBER 16 RESIDUAL 250.32 * * S * 1.688D-04 255.44 * 23 S *-2.104D-04 260.56 * * S *-6.746D-04 265.68 * * S *-6.833D-04 270.80 * * S *-1.162D-03 275.92 * * + + + + + + + + + *-3.106D-06 281.04 * * S *-4.047D-04 286.16 * * S * 2.480D-04 291.28 * * S * 5.599D-04 296.40 * * S * 9.928D-04 301.52 * * S * 1.259D-03 306.64 * 23 S * 1.584D-03 311.76 * * S * 1.479D-03 316.88 * * S * 1.214D-03 322.00 ** S * 7.297D-04 327.12 **S + + + + + + + + + * 3.500D-04 332.24 *S * 6.345D-04 337.36 *S * 3.861D-04 342.48 * * 3.624D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 16 = 9.2960D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 250.320 .000 .000 .000 .000 .027 49.241 50.552 .180 255.440 .000 .000 .000 .000 .026 49.356 50.442 .177 260.560 .000 .000 .000 .000 .026 49.587 50.231 .157 265.680 .000 .000 .000 .000 .027 49.736 50.103 .135 270.800 .000 .000 .000 .000 .027 49.852 49.996 .125 275.920 .000 .000 .000 .000 .028 50.184 49.661 .127 281.040 .000 .000 .000 .000 .028 50.346 49.490 .136 286.160 .000 .000 .000 .000 .027 50.176 49.652 .146 291.280 .000 .000 .000 .000 .025 49.908 49.914 .152 296.400 .000 .000 .000 .000 .025 49.612 50.206 .157 301.520 .000 .000 .000 .000 .027 49.207 50.607 .160 306.640 .000 .000 .000 .000 .028 48.776 51.038 .158 311.760 .000 .000 .000 .000 .030 48.545 51.273 .152 316.880 .000 .000 .000 .000 .032 48.600 51.223 .145 322.000 .000 .000 .000 .000 .034 49.028 50.803 .135 327.120 .000 .000 .000 .000 .037 50.132 49.709 .121 332.240 .000 .000 .000 .000 .041 52.224 47.633 .102 337.360 .000 .000 .000 .000 .045 55.046 44.831 .078 342.480 .000 .000 .000 .000 .045 57.273 42.624 .059 COMPARISON SPECTRA NUMBER 17 RESIDUAL 250.32 * 3 2 TE *-1.053D-02 255.44 * 3 2 TE *-8.903D-03 260.56 * 3 2 TE *-7.649D-03 265.68 * 3 2 TE *-6.825D-03 270.80 * 3 2 TE *-5.593D-03 275.92 *3 2 S+ + + + + + + + + *-4.213D-03 281.04 *3 2 S *-2.883D-03 286.16 *3 2 S *-2.830D-03 291.28 *3 2S *-2.651D-03 296.40 *3 2S *-2.477D-03 301.52 *3 2 S *-2.623D-03 306.64 *3 2S *-2.708D-03 311.76 *3 2S *-2.629D-03 316.88 * 2S *-2.186D-03 322.00 * 2S *-1.516D-03 327.12 *2S + + + + + + + + + *-5.620D-04 332.24 *S *-9.003D-05 337.36 *S * 4.134D-04 342.48 * * 6.891D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 17 = 5.1827D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 250.320 .000 .000 .000 .000 .174 79.347 20.461 .018 255.440 .000 .000 .000 .000 .166 79.426 20.390 .018 260.560 .000 .000 .000 .000 .167 79.571 20.247 .016 265.680 .000 .000 .000 .000 .169 79.660 20.157 .014 270.800 .000 .000 .000 .000 .174 79.729 20.085 .013 275.920 .000 .000 .000 .000 .179 79.938 19.870 .013 281.040 .000 .000 .000 .000 .177 80.045 19.764 .014 286.160 .000 .000 .000 .000 .168 79.945 19.872 .015 291.280 .000 .000 .000 .000 .162 79.780 20.043 .015 296.400 .000 .000 .000 .000 .163 79.590 20.231 .016 301.520 .000 .000 .000 .000 .170 79.321 20.492 .016 306.640 .000 .000 .000 .000 .183 79.029 20.772 .016 311.760 .000 .000 .000 .000 .193 78.867 20.924 .016 316.880 .000 .000 .000 .000 .205 78.893 20.887 .015 322.000 .000 .000 .000 .000 .220 79.162 20.605 .014 327.120 .000 .000 .000 .000 .235 79.861 19.891 .012 332.240 .000 .000 .000 .000 .256 81.144 18.591 .010 337.360 .000 .000 .000 .000 .270 82.787 16.936 .007 342.480 .000 .000 .000 .000 .262 84.025 15.708 .005 COMPARISON SPECTRA NUMBER 18 RESIDUAL 250.32 * 3 2 S *-7.270D-03 255.44 * 3 2 S *-6.263D-03 260.56 *3 2 S *-5.310D-03 265.68 *3 2 S *-4.895D-03 270.80 *3 2S *-4.224D-03 275.92 *3 2S+ + + + + + + + + *-2.241D-03 281.04 * 2TE *-2.109D-03 286.16 * 2S *-1.867D-03 291.28 * 2S *-2.159D-03 296.40 * 2S *-2.318D-03 301.52 * *E *-2.486D-03 306.64 * 2S *-2.513D-03 311.76 * 2S *-2.521D-03 316.88 * 2S *-2.229D-03 322.00 * 2S *-1.426D-03 327.12 * S + + + + + + + + + *-8.606D-04 332.24 *S * 5.141D-05 337.36 *S * 3.658D-04 342.48 * * 4.524D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 18 = 3.7594D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 250.320 .000 .000 .000 .000 .391 88.343 11.261 .005 255.440 .000 .000 .000 .000 .373 88.404 11.218 .005 260.560 .000 .000 .000 .000 .375 88.491 11.130 .004 265.680 .000 .000 .000 .000 .380 88.541 11.075 .004 270.800 .000 .000 .000 .000 .391 88.576 11.030 .003 275.920 .000 .000 .000 .000 .402 88.696 10.898 .003 281.040 .000 .000 .000 .000 .396 88.766 10.834 .004 286.160 .000 .000 .000 .000 .378 88.717 10.901 .004 291.280 .000 .000 .000 .000 .365 88.626 11.006 .004 296.400 .000 .000 .000 .000 .366 88.508 11.121 .004 301.520 .000 .000 .000 .000 .384 88.332 11.280 .004 306.640 .000 .000 .000 .000 .412 88.133 11.450 .004 311.760 .000 .000 .000 .000 .437 88.016 11.543 .004 316.880 .000 .000 .000 .000 .464 88.014 11.518 .004 322.000 .000 .000 .000 .000 .495 88.159 11.343 .004 327.120 .000 .000 .000 .000 .528 88.565 10.904 .003 332.240 .000 .000 .000 .000 .569 89.313 10.115 .003 337.360 .000 .000 .000 .000 .595 90.274 9.129 .002 342.480 .000 .000 .000 .000 .574 91.014 8.410 .001 COMPARISON SPECTRA NUMBER 19 RESIDUAL 250.32 *3 2 S *-1.046D-03 255.44 *3 2 S *-1.170D-03 260.56 *3 2S *-8.983D-04 265.68 * 2S *-9.347D-04 270.80 * 2S *-7.801D-04 275.92 * 2S+ + + + + + + + + *-1.238D-04 281.04 * S *-2.061D-04 286.16 * 2S *-3.624D-04 291.28 * S *-3.734D-04 296.40 * 2S *-8.750D-04 301.52 * S *-1.096D-03 306.64 * S *-1.258D-03 311.76 * *E *-1.338D-03 316.88 * 2S *-7.859D-04 322.00 * S *-7.369D-04 327.12 * S + + + + + + + + + *-1.899D-04 332.24 *S * 2.193D-04 337.36 *S * 3.482D-04 342.48 * * 2.934D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 19 = 8.8966D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 250.320 .000 .000 .000 .000 .652 92.013 7.333 .002 255.440 .000 .000 .000 .000 .621 92.072 7.304 .002 260.560 .000 .000 .000 .000 .624 92.130 7.244 .002 265.680 .000 .000 .000 .000 .633 92.158 7.207 .002 270.800 .000 .000 .000 .000 .651 92.172 7.175 .001 275.920 .000 .000 .000 .000 .669 92.244 7.086 .001 281.040 .000 .000 .000 .000 .659 92.297 7.043 .002 286.160 .000 .000 .000 .000 .629 92.281 7.088 .002 291.280 .000 .000 .000 .000 .607 92.231 7.160 .002 296.400 .000 .000 .000 .000 .610 92.150 7.239 .002 301.520 .000 .000 .000 .000 .640 92.012 7.346 .002 306.640 .000 .000 .000 .000 .687 91.851 7.460 .002 311.760 .000 .000 .000 .000 .728 91.748 7.522 .002 316.880 .000 .000 .000 .000 .773 91.721 7.504 .002 322.000 .000 .000 .000 .000 .824 91.791 7.383 .002 327.120 .000 .000 .000 .000 .878 92.037 7.084 .001 332.240 .000 .000 .000 .000 .943 92.506 6.549 .001 337.360 .000 .000 .000 .000 .982 93.129 5.888 .001 342.480 .000 .000 .000 .000 .945 93.645 5.410 .001 COMPARISON SPECTRA NUMBER 20 RESIDUAL 250.32 * *T * 3.436D-03 255.44 * S * 2.764D-03 260.56 * *T * 2.570D-03 265.68 * 2S * 2.664D-03 270.80 * S * 2.224D-03 275.92 * 2S+ + + + + + + + + * 1.950D-03 281.04 * S * 1.874D-03 286.16 * *T * 1.222D-03 291.28 * S * 1.213D-03 296.40 * 2S * 8.048D-04 301.52 * S * 1.064D-03 306.64 * S * 9.128D-04 311.76 * S * 9.616D-04 316.88 * S * 8.428D-04 322.00 * S * 9.656D-04 327.12 * S + + + + + + + + + * 7.920D-04 332.24 *S * 5.728D-04 337.36 *S * 6.714D-04 342.48 * * 3.210D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 20 = 1.9159D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 250.320 .000 .000 .002 .000 1.818 95.357 2.823 .000 255.440 .000 .000 .002 .000 1.734 95.451 2.813 .000 260.560 .000 .000 .002 .000 1.740 95.469 2.789 .000 265.680 .000 .000 .002 .000 1.766 95.459 2.773 .000 270.800 .000 .000 .002 .000 1.814 95.424 2.760 .000 275.920 .000 .000 .002 .000 1.862 95.413 2.723 .000 281.040 .000 .000 .002 .000 1.835 95.457 2.706 .000 286.160 .000 .000 .002 .000 1.752 95.520 2.726 .000 291.280 .000 .000 .002 .000 1.692 95.550 2.756 .000 296.400 .000 .000 .002 .000 1.701 95.510 2.787 .000 301.520 .000 .000 .002 .000 1.785 95.384 2.829 .000 306.640 .000 .000 .002 .000 1.916 95.209 2.873 .000 311.760 .000 .000 .002 .000 2.030 95.071 2.896 .000 316.880 .000 .000 .002 .000 2.153 94.958 2.886 .000 322.000 .000 .000 .002 .000 2.291 94.871 2.835 .000 327.120 .000 .000 .002 .000 2.435 94.850 2.712 .000 332.240 .000 .000 .002 .000 2.605 94.896 2.496 .000 337.360 .000 .000 .002 .000 2.698 95.067 2.233 .000 342.480 .000 .000 .002 .000 2.589 95.362 2.047 .000 COMPARISON SPECTRA NUMBER 21 RESIDUAL 250.32 *1 2ET * 4.295D-03 255.44 * 2S * 3.580D-03 260.56 * *T * 3.586D-03 265.68 * 2S * 3.219D-03 270.80 * 2S * 3.613D-03 275.92 * 2S+ + + + + + + + + * 1.963D-03 281.04 * S * 1.683D-03 286.16 * *T * 1.494D-03 291.28 * S * 1.273D-03 296.40 * 2S * 1.330D-03 301.52 * S * 1.252D-03 306.64 * S * 1.389D-03 311.76 * S * 1.693D-03 316.88 * 2S * 1.180D-03 322.00 * S * 1.190D-03 327.12 * S + + + + + + + + + * 7.726D-04 332.24 *S * 3.864D-04 337.36 *S * 1.420D-04 342.48 * * 1.557D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 21 = 2.4469D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 250.320 .000 .000 .014 .000 5.219 93.815 .952 .000 255.440 .000 .000 .014 .000 4.985 94.051 .950 .000 260.560 .000 .000 .014 .000 5.001 94.043 .942 .000 265.680 .000 .000 .014 .000 5.072 93.977 .936 .000 270.800 .000 .000 .015 .000 5.205 93.850 .930 .000 275.920 .000 .000 .015 .000 5.336 93.732 .917 .000 281.040 .000 .000 .015 .000 5.260 93.813 .912 .000 286.160 .000 .000 .014 .000 5.032 94.034 .920 .000 291.280 .000 .000 .014 .000 4.866 94.189 .931 .000 296.400 .000 .000 .015 .000 4.892 94.151 .942 .000 301.520 .000 .000 .016 .000 5.127 93.902 .955 .000 306.640 .000 .000 .018 .000 5.491 93.524 .967 .000 311.760 .000 .000 .019 .000 5.807 93.201 .973 .000 316.880 .000 .000 .020 .000 6.144 92.869 .968 .000 322.000 .000 .000 .020 .000 6.519 92.513 .948 .000 327.120 .000 .000 .020 .000 6.903 92.173 .903 .000 332.240 .000 .000 .021 .000 7.351 91.800 .828 .000 337.360 .000 .000 .020 .000 7.588 91.654 .738 .000 342.480 .000 .000 .019 .000 7.288 92.016 .677 .000 COMPARISON SPECTRA NUMBER 22 RESIDUAL 250.32 *1 2 S * 2.306D-03 255.44 *1 2S * 1.925D-03 260.56 *1 2ET * 2.036D-03 265.68 * 2S * 2.174D-03 270.80 * 2S * 1.904D-03 275.92 * 2S+ + + + + + + + + * 1.413D-03 281.04 * S * 8.315D-04 286.16 * *T * 1.058D-03 291.28 * S * 8.529D-04 296.40 * 2S * 1.095D-03 301.52 * S * 1.236D-03 306.64 * 2S * 1.486D-03 311.76 * S * 1.374D-03 316.88 * 2S * 1.471D-03 322.00 * 2S * 1.034D-03 327.12 * S + + + + + + + + + * 5.933D-04 332.24 *S * 2.957D-04 337.36 *S *-1.371D-04 342.48 * *-2.559D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 22 = 1.5627D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 250.320 .000 .000 .027 .000 7.081 92.214 .678 .000 255.440 .000 .000 .026 .000 6.769 92.528 .677 .000 260.560 .000 .000 .026 .000 6.791 92.511 .671 .000 265.680 .000 .000 .027 .000 6.886 92.421 .667 .000 270.800 .000 .000 .028 .000 7.062 92.247 .663 .000 275.920 .000 .000 .028 .000 7.236 92.083 .653 .000 281.040 .000 .000 .027 .000 7.136 92.188 .649 .000 286.160 .000 .000 .027 .000 6.832 92.486 .655 .000 291.280 .000 .000 .027 .000 6.610 92.699 .664 .000 296.400 .000 .000 .028 .000 6.645 92.655 .671 .000 301.520 .000 .000 .030 .000 6.959 92.331 .680 .000 306.640 .000 .000 .033 .000 7.442 91.837 .688 .000 311.760 .000 .000 .035 .000 7.862 91.412 .691 .000 316.880 .000 .000 .037 .000 8.308 90.969 .687 .000 322.000 .000 .000 .038 .000 8.802 90.489 .671 .000 327.120 .000 .000 .038 .000 9.306 90.017 .639 .000 332.240 .000 .000 .038 .000 9.892 89.486 .585 .000 337.360 .000 .000 .037 .000 10.199 89.244 .521 .000 342.480 .000 .000 .035 .000 9.805 89.682 .478 .000 COMPARISON SPECTRA NUMBER 23 RESIDUAL 250.32 * 1 2 S * 1.243D-03 255.44 * 1 2 S * 1.457D-03 260.56 *1 2 S * 1.408D-03 265.68 *1 2 S * 1.470D-03 270.80 *1 2S * 1.521D-03 275.92 *1 2S+ + + + + + + + + * 4.042D-04 281.04 *1 2S * 4.905D-05 286.16 * 2S * 2.871D-04 291.28 * 2S * 1.982D-04 296.40 * 2S * 3.564D-04 301.52 * S * 5.341D-04 306.64 * 2S * 4.568D-04 311.76 * 2S * 5.724D-04 316.88 * 2S * 2.959D-04 322.00 * 2S *-3.743D-05 327.12 * S + + + + + + + + + *-2.489D-04 332.24 *S *-5.768D-04 337.36 *S *-6.785D-04 342.48 * *-6.111D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 23 = 9.1931D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 250.320 .000 .000 .098 .000 13.019 86.558 .325 .000 255.440 .000 .000 .093 .000 12.482 87.099 .325 .000 260.560 .000 .000 .095 .000 12.520 87.062 .322 .000 265.680 .000 .000 .098 .000 12.682 86.900 .320 .000 270.800 .000 .000 .101 .000 12.986 86.596 .318 .000 275.920 .000 .000 .100 .000 13.285 86.303 .312 .000 281.040 .000 .000 .098 .000 13.112 86.479 .311 .000 286.160 .000 .000 .096 .000 12.589 87.000 .315 .000 291.280 .000 .000 .097 .000 12.206 87.378 .319 .000 296.400 .000 .000 .101 .000 12.266 87.310 .323 .000 301.520 .000 .000 .109 .000 12.808 86.757 .326 .000 306.640 .000 .000 .118 .000 13.639 85.915 .329 .000 311.760 .000 .000 .125 .000 14.352 85.194 .329 .000 316.880 .000 .000 .130 .000 15.105 84.439 .325 .000 322.000 .000 .000 .134 .000 15.932 83.618 .317 .000 327.120 .000 .000 .134 .000 16.767 82.799 .300 .000 332.240 .000 .000 .134 .000 17.727 81.866 .273 .000 337.360 .000 .000 .130 .000 18.223 81.404 .242 .000 342.480 .000 .000 .123 .000 17.578 82.076 .223 .000 COMPARISON SPECTRA NUMBER 24 RESIDUAL 250.32 * 1 2 S * 2.581D-03 255.44 * 1 2 ET * 2.946D-03 260.56 * 1 2 S * 2.425D-03 265.68 * 1 2 S * 2.355D-03 270.80 * 1 2 S * 1.722D-03 275.92 * 1 2 S+ + + + + + + + + * 5.245D-04 281.04 *1 2S * 3.428D-04 286.16 *1 2 S * 3.632D-04 291.28 *1 2S * 4.086D-04 296.40 *1 2 S * 3.831D-04 301.52 *1 2S * 1.371D-04 306.64 *1 2S *-4.201D-05 311.76 *1 2 S *-3.834D-04 316.88 *1 2S *-1.581D-04 322.00 * 2S *-7.672D-04 327.12 *2S + + + + + + + + + *-6.198D-04 332.24 *S *-1.187D-03 337.36 *S *-9.912D-04 342.48 *E *-6.929D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 24 = 1.5188D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 250.320 .000 .000 .288 .000 21.276 78.273 .163 .000 255.440 .000 .000 .277 .000 20.480 79.079 .163 .000 260.560 .000 .000 .282 .000 20.536 79.020 .162 .000 265.680 .000 .000 .290 .000 20.776 78.774 .161 .000 270.800 .000 .000 .297 .000 21.225 78.319 .159 .000 275.920 .000 .000 .295 .000 21.666 77.883 .156 .000 281.040 .000 .000 .290 .000 21.411 78.143 .155 .000 286.160 .000 .000 .285 .000 20.637 78.919 .158 .000 291.280 .000 .000 .287 .000 20.066 79.486 .161 .000 296.400 .000 .000 .299 .000 20.155 79.384 .163 .000 301.520 .000 .000 .322 .000 20.958 78.557 .163 .000 306.640 .000 .000 .347 .000 22.179 77.311 .164 .000 311.760 .000 .000 .365 .000 23.216 76.256 .163 .000 316.880 .000 .000 .379 .000 24.298 75.163 .160 .000 322.000 .000 .000 .386 .000 25.475 73.984 .155 .000 327.120 .000 .000 .386 .000 26.648 72.820 .146 .000 332.240 .000 .000 .382 .000 27.981 71.505 .132 .000 337.360 .000 .000 .371 .000 28.662 70.851 .117 .000 342.480 .000 .000 .352 .000 27.776 71.765 .108 .000 COMPARISON SPECTRA NUMBER 25 RESIDUAL 250.32 * 1 2 ET * 3.851D-03 255.44 * 1 2 S * 2.753D-03 260.56 * 1 2 S * 2.220D-03 265.68 * 1 2 S * 2.095D-03 270.80 * 1 2 ET * 1.502D-03 275.92 * 1 2 S+ + + + + + + + + * 1.249D-03 281.04 * 12 S * 9.860D-04 286.16 * 1 2 S * 2.705D-04 291.28 * 1 2 S * 2.211D-04 296.40 * 12 S * 6.949D-05 301.52 * 12 S * 2.395D-04 306.64 * 12 S * 4.070D-04 311.76 * 12 S * 5.509D-04 316.88 *12 S * 3.789D-04 322.00 *12S * 6.751D-04 327.12 **S + + + + + + + + + * 3.457D-04 332.24 **T * 1.176D-04 337.36 *S *-2.328D-05 342.48 *S *-2.711D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 25 = 1.5912D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 250.320 .000 .000 1.142 .000 37.485 61.316 .057 .000 255.440 .000 .000 1.107 .000 36.379 62.456 .057 .000 260.560 .000 .000 1.127 .000 36.451 62.365 .057 .000 265.680 .000 .000 1.154 .000 36.781 62.009 .056 .000 270.800 .000 .000 1.177 .000 37.403 61.365 .055 .000 275.920 .000 .000 1.165 .000 38.017 60.764 .054 .000 281.040 .000 .000 1.149 .000 37.670 61.127 .054 .000 286.160 .000 .000 1.138 .000 36.591 62.216 .055 .000 291.280 .000 .000 1.152 .000 35.777 63.015 .057 .000 296.400 .000 .000 1.198 .000 35.890 62.854 .057 .000 301.520 .000 .000 1.278 .000 37.000 61.665 .057 .000 306.640 .000 .000 1.359 .000 38.662 59.922 .056 .000 311.760 .000 .000 1.417 .000 40.044 58.483 .056 .000 316.880 .000 .000 1.453 .000 41.464 57.029 .054 .000 322.000 .000 .000 1.465 .000 42.982 55.502 .052 .000 327.120 .000 .000 1.449 .000 44.471 54.032 .048 .000 332.240 .000 .000 1.417 .000 46.127 52.413 .043 .000 337.360 .000 .000 1.366 .000 46.971 51.625 .038 .000 342.480 .000 .000 1.307 .000 45.913 52.745 .035 .000 COMPARISON SPECTRA NUMBER 26 RESIDUAL 250.32 * 2 1 S *-2.674D-03 255.44 * 21 S *-1.192D-03 260.56 * 21 S *-1.631D-03 265.68 * 21 S *-2.209D-03 270.80 * 21 S *-2.321D-03 275.92 * 21 + + + + + + + + + *-2.170D-03 281.04 * 21 S *-1.638D-03 286.16 * * S *-1.374D-03 291.28 * * S *-1.753D-03 296.40 * 21 S *-2.011D-03 301.52 * 21 S *-2.874D-03 306.64 * 21 S *-3.481D-03 311.76 * 21 S *-3.591D-03 316.88 *21 S *-3.615D-03 322.00 *21 S *-2.797D-03 327.12 ** S + + + + + + + + + *-2.412D-03 332.24 *1S *-1.767D-03 337.36 *S *-1.379D-03 342.48 *S *-1.063D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 26 = 2.6335D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 250.320 .000 .000 3.170 .000 52.866 43.944 .021 .000 255.440 .000 .000 3.099 .000 51.740 45.140 .021 .000 260.560 .000 .000 3.151 .000 51.796 45.032 .021 .000 265.680 .000 .000 3.218 .000 52.115 44.647 .021 .000 270.800 .000 .000 3.265 .000 52.742 43.972 .020 .000 275.920 .000 .000 3.220 .000 53.394 43.367 .020 .000 281.040 .000 .000 3.184 .000 53.050 43.745 .020 .000 286.160 .000 .000 3.178 .000 51.931 44.870 .020 .000 291.280 .000 .000 3.235 .000 51.051 45.693 .021 .000 296.400 .000 .000 3.359 .000 51.124 45.497 .021 .000 301.520 .000 .000 3.549 .000 52.212 44.218 .021 .000 306.640 .000 .000 3.725 .000 53.846 42.409 .020 .000 311.760 .000 .000 3.844 .000 55.183 40.954 .020 .000 316.880 .000 .000 3.901 .000 56.554 39.526 .019 .000 322.000 .000 .000 3.890 .000 58.020 38.072 .018 .000 327.120 .000 .000 3.812 .000 59.460 36.711 .017 .000 332.240 .000 .000 3.691 .000 61.046 35.248 .015 .000 337.360 .000 .000 3.541 .000 61.883 34.563 .013 .000 342.480 .000 .000 3.417 .000 60.975 35.596 .012 .000 COMPARISON SPECTRA NUMBER 27 RESIDUAL 250.32 * L 2 1 S * 7.589D-05 255.44 * L 2 1 S * 4.026D-04 260.56 *L 2 1 S *-3.982D-04 265.68 *L 2 1 S *-8.743D-04 270.80 *L2 1 S *-1.467D-03 275.92 *L2 1 + + + + + + + + + *-4.880D-04 281.04 *2 1 S *-3.565D-04 286.16 *2 1 S *-8.097D-04 291.28 *2 1 S *-8.275D-04 296.40 *2 1 S *-1.583D-03 301.52 *2 1 S *-2.136D-03 306.64 *2 1 S *-2.568D-03 311.76 *2 1 S *-2.616D-03 316.88 * 1 S *-2.377D-03 322.00 * 1S *-1.702D-03 327.12 * 1S + + + + + + + + + *-1.448D-03 332.24 *1S *-5.153D-04 337.36 *S *-5.284D-04 342.48 *S *-2.839D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 27 = 1.5646D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 250.320 .000 .000 11.033 .000 68.045 20.918 .004 .000 255.440 .000 .000 10.910 .000 67.355 21.732 .004 .000 260.560 .000 .000 11.070 .000 67.290 21.636 .004 .000 265.680 .000 .000 11.251 .000 67.393 21.352 .004 .000 270.800 .000 .000 11.343 .000 67.760 20.893 .004 .000 275.920 .000 .000 11.143 .000 68.329 20.525 .003 .000 281.040 .000 .000 11.062 .000 68.151 20.784 .003 .000 286.160 .000 .000 11.143 .000 67.336 21.517 .004 .000 291.280 .000 .000 11.405 .000 66.560 22.032 .004 .000 296.400 .000 .000 11.789 .000 66.365 21.842 .004 .000 301.520 .000 .000 12.278 .000 66.797 20.921 .004 .000 306.640 .000 .000 12.653 .000 67.641 19.702 .003 .000 311.760 .000 .000 12.875 .000 68.359 18.763 .003 .000 316.880 .000 .000 12.908 .000 69.202 17.887 .003 .000 322.000 .000 .000 12.732 .000 70.223 17.041 .003 .000 327.120 .000 .000 12.368 .000 71.339 16.290 .003 .000 332.240 .000 .000 11.873 .000 72.618 15.507 .002 .000 337.360 .000 .000 11.366 .000 73.459 15.173 .002 .000 342.480 .000 .000 11.080 .000 73.129 15.788 .002 .000 COMPARISON SPECTRA NUMBER 28 RESIDUAL 250.32 *2 L 1 S * 1.893D-03 255.44 *2 L 1 S * 1.260D-03 260.56 *2 L 1 S * 9.272D-04 265.68 *2 L 1 S * 6.472D-04 270.80 *2 L 1 S * 5.868D-04 275.92 * L 1 +S + + + + + + + + * 1.199D-03 281.04 * L 1 S * 6.210D-04 286.16 * L 1 S * 5.785D-04 291.28 * L 1 S * 1.963D-04 296.40 * L 1 S * 6.269D-05 301.52 * L 1 S * 3.250D-05 306.64 * L 1 S * 1.240D-04 311.76 * L 1 S * 1.547D-04 316.88 *L 1 S * 2.974D-04 322.00 *L 1 S * 1.776D-05 327.12 *L1S + + + + + + + + + * 6.136D-04 332.24 *1S * 4.169D-04 337.36 *S * 4.463D-04 342.48 *S * 1.644D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 28 = 8.1235D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 250.320 .000 .000 28.196 .000 64.458 7.345 .000 .000 255.440 .000 .000 28.073 .000 64.243 7.684 .000 .000 260.560 .000 .000 28.394 .000 63.980 7.626 .000 .000 265.680 .000 .000 28.727 .000 63.782 7.491 .000 .000 270.800 .000 .000 28.840 .000 63.861 7.299 .000 .000 275.920 .000 .000 28.359 .000 64.463 7.178 .000 .000 281.040 .000 .000 28.233 .000 64.478 7.289 .000 .000 286.160 .000 .000 28.528 .000 63.902 7.569 .000 .000 291.280 .000 .000 29.164 .000 63.094 7.742 .000 .000 296.400 .000 .000 29.929 .000 62.452 7.619 .000 .000 301.520 .000 .000 30.762 .000 62.035 7.202 .000 .000 306.640 .000 .000 31.293 .000 62.011 6.695 .000 .000 311.760 .000 .000 31.562 .000 62.118 6.320 .000 .000 316.880 .000 .000 31.469 .000 62.539 5.992 .000 .000 322.000 .000 .000 30.975 .000 63.328 5.697 .000 .000 327.120 .000 .000 30.129 .000 64.418 5.452 .000 .000 332.240 .000 .000 29.014 .000 65.779 5.207 .000 .000 337.360 .000 .000 27.940 .000 66.935 5.125 .000 .000 342.480 .000 .000 27.455 .000 67.169 5.375 .000 .000 COMPARISON SPECTRA NUMBER 29 RESIDUAL 250.32 * L 1 S * 6.353D-04 255.44 * L1 S * 8.089D-05 260.56 * L1 S * 5.859D-04 265.68 * L1 S * 8.087D-04 270.80 * * S * 8.557D-04 275.92 * L1 + S + + + + + + + + * 7.853D-04 281.04 * L1 S * 4.535D-04 286.16 * * S * 5.493D-04 291.28 * L1 S * 7.529D-04 296.40 * * S * 9.104D-04 301.52 * * S * 1.432D-03 306.64 * * S * 1.569D-03 311.76 * * S * 1.679D-03 316.88 * * S * 1.617D-03 322.00 * * S * 1.390D-03 327.12 * * S + + + + + + + + + * 1.251D-03 332.24 ** S * 5.510D-04 337.36 *1S * 5.285D-04 342.48 *S * 3.774D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 29 = 1.1204D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 250.320 .000 .000 45.766 .000 51.361 2.873 .000 .000 255.440 .000 .000 45.675 .000 51.312 3.013 .000 .000 260.560 .000 .000 46.064 .000 50.954 2.981 .000 .000 265.680 .000 .000 46.452 .000 50.629 2.919 .000 .000 270.800 .000 .000 46.554 .000 50.606 2.839 .000 .000 275.920 .000 .000 45.937 .000 51.261 2.802 .000 .000 281.040 .000 .000 45.802 .000 51.349 2.850 .000 .000 286.160 .000 .000 46.220 .000 50.825 2.955 .000 .000 291.280 .000 .000 47.037 .000 49.954 3.009 .000 .000 296.400 .000 .000 47.945 .000 49.113 2.941 .000 .000 301.520 .000 .000 48.866 .000 48.377 2.757 .000 .000 306.640 .000 .000 49.398 .000 48.055 2.547 .000 .000 311.760 .000 .000 49.642 .000 47.963 2.396 .000 .000 316.880 .000 .000 49.469 .000 48.261 2.270 .000 .000 322.000 .000 .000 48.829 .000 49.007 2.164 .000 .000 327.120 .000 .000 47.774 .000 50.143 2.083 .000 .000 332.240 .000 .000 46.377 .000 51.617 2.006 .000 .000 337.360 .000 .000 45.040 .000 52.969 1.991 .000 .000 342.480 .000 .000 44.480 .000 53.421 2.099 .000 .000 COMPARISON SPECTRA NUMBER 30 RESIDUAL 250.32 * 1 L S *-5.654D-04 255.44 * 1 L S *-1.016D-03 260.56 * 1 L S *-2.893D-04 265.68 * 1 L S * 2.967D-06 270.80 * 1 L S * 1.059D-03 275.92 * 1 L + S + + + + + + + + *-1.585D-05 281.04 * 1 L S * 3.570D-04 286.16 * 1 L S * 5.768D-04 291.28 * 1 L S * 8.773D-04 296.40 * 1L S * 1.443D-03 301.52 * 1 L S * 1.771D-03 306.64 * 1 L S * 2.356D-03 311.76 * 1 L S * 2.122D-03 316.88 * 1 L S * 2.275D-03 322.00 * 1L S * 1.339D-03 327.12 *1L S + + + + + + + + + * 1.172D-03 332.24 ** S * 6.521D-04 337.36 *LS * 6.344D-04 342.48 *S * 6.789D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 30 = 1.3830D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 250.320 .000 .000 57.933 .000 40.645 1.421 .000 .000 255.440 .000 .000 57.866 .000 40.642 1.492 .000 .000 260.560 .000 .000 58.247 .000 40.280 1.473 .000 .000 265.680 .000 .000 58.618 .000 39.942 1.440 .000 .000 270.800 .000 .000 58.705 .000 39.895 1.399 .000 .000 275.920 .000 .000 58.090 .000 40.525 1.385 .000 .000 281.040 .000 .000 57.964 .000 40.626 1.409 .000 .000 286.160 .000 .000 58.396 .000 40.145 1.459 .000 .000 291.280 .000 .000 59.208 .000 39.311 1.480 .000 .000 296.400 .000 .000 60.082 .000 38.477 1.441 .000 .000 301.520 .000 .000 60.940 .000 37.716 1.344 .000 .000 306.640 .000 .000 61.413 .000 37.349 1.238 .000 .000 311.760 .000 .000 61.619 .000 37.219 1.162 .000 .000 316.880 .000 .000 61.431 .000 37.467 1.102 .000 .000 322.000 .000 .000 60.798 .000 38.148 1.053 .000 .000 327.120 .000 .000 59.765 .000 39.216 1.019 .000 .000 332.240 .000 .000 58.387 .000 40.626 .987 .000 .000 337.360 .000 .000 57.061 .000 41.954 .986 .000 .000 342.480 .000 .000 56.520 .000 42.437 1.042 .000 .000 COMPARISON SPECTRA NUMBER 31 RESIDUAL 250.32 * 1 L S *-1.969D-03 255.44 * 1 L S *-1.939D-03 260.56 * 1 L S *-1.216D-03 265.68 * 1 L S *-6.222D-04 270.80 * 1 L S * 1.161D-04 275.92 * 1 L + S + + + + + + + + *-2.025D-04 281.04 * 1 L S *-9.717D-05 286.16 * 1 L S * 3.880D-04 291.28 * 1 L S * 4.307D-04 296.40 * 1 L S * 1.033D-03 301.52 * 1 L S * 1.335D-03 306.64 * 1 L S * 1.631D-03 311.76 * 1 L S * 1.836D-03 316.88 * 1 L S * 1.355D-03 322.00 *1 L S * 1.566D-03 327.12 *1 LS + + + + + + + + + * 7.926D-04 332.24 *1LS * 9.240D-04 337.36 *LS * 7.314D-04 342.48 *S * 4.776D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 31 = 1.2992D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 250.320 .000 .000 66.164 .000 33.015 .821 .000 .000 255.440 .000 .000 66.113 .000 33.025 .862 .000 .000 260.560 .000 .000 66.462 .000 32.688 .850 .000 .000 265.680 .000 .000 66.798 .000 32.372 .830 .000 .000 270.800 .000 .000 66.872 .000 32.321 .806 .000 .000 275.920 .000 .000 66.304 .000 32.897 .800 .000 .000 281.040 .000 .000 66.191 .000 32.995 .814 .000 .000 286.160 .000 .000 66.597 .000 32.561 .842 .000 .000 291.280 .000 .000 67.347 .000 31.802 .852 .000 .000 296.400 .000 .000 68.139 .000 31.035 .826 .000 .000 301.520 .000 .000 68.902 .000 30.329 .769 .000 .000 306.640 .000 .000 69.313 .000 29.980 .707 .000 .000 311.760 .000 .000 69.486 .000 29.851 .663 .000 .000 316.880 .000 .000 69.307 .000 30.064 .629 .000 .000 322.000 .000 .000 68.728 .000 30.670 .602 .000 .000 327.120 .000 .000 67.783 .000 31.633 .584 .000 .000 332.240 .000 .000 66.515 .000 32.916 .569 .000 .000 337.360 .000 .000 65.289 .000 34.141 .571 .000 .000 342.480 .000 .000 64.795 .000 34.601 .604 .000 .000 COMPARISON SPECTRA NUMBER 32 RESIDUAL 250.32 * 1 L TE *-5.448D-03 255.44 * 1 L S *-4.683D-03 260.56 * 1 L S *-3.311D-03 265.68 * 1 L S *-2.151D-03 270.80 * 1 L S *-2.150D-03 275.92 * 1 + S + + + + + + + + *-1.522D-03 281.04 * 1 L S *-1.520D-03 286.16 * 1 L S *-7.945D-04 291.28 * 1 L S *-5.892D-04 296.40 *1 L S * 8.536D-05 301.52 *1 L S * 5.997D-04 306.64 *1 LS * 6.704D-04 311.76 *1 L S * 7.507D-04 316.88 *1 LS * 9.799D-04 322.00 *1 L S * 4.700D-04 327.12 *1 LS + + + + + + + + + *-6.002D-06 332.24 * LS * 3.872D-04 337.36 *LS * 1.270D-04 342.48 *S * 1.577D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 32 = 2.3120D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 250.320 .000 .000 76.112 .000 23.526 .362 .000 .000 255.440 .000 .000 76.079 .000 23.540 .381 .000 .000 260.560 .000 .000 76.361 .000 23.264 .375 .000 .000 265.680 .000 .000 76.631 .000 23.004 .365 .000 .000 270.800 .000 .000 76.686 .000 22.959 .355 .000 .000 275.920 .000 .000 76.222 .000 23.426 .353 .000 .000 281.040 .000 .000 76.132 .000 23.508 .359 .000 .000 286.160 .000 .000 76.469 .000 23.160 .371 .000 .000 291.280 .000 .000 77.080 .000 22.546 .374 .000 .000 296.400 .000 .000 77.713 .000 21.925 .362 .000 .000 301.520 .000 .000 78.312 .000 21.353 .335 .000 .000 306.640 .000 .000 78.626 .000 21.066 .308 .000 .000 311.760 .000 .000 78.755 .000 20.957 .288 .000 .000 316.880 .000 .000 78.605 .000 21.121 .274 .000 .000 322.000 .000 .000 78.138 .000 21.600 .263 .000 .000 327.120 .000 .000 77.376 .000 22.368 .256 .000 .000 332.240 .000 .000 76.346 .000 23.403 .250 .000 .000 337.360 .000 .000 75.343 .000 24.405 .253 .000 .000 342.480 .000 .000 74.942 .000 24.790 .268 .000 .000 COMPARISON SPECTRA NUMBER 33 RESIDUAL 250.32 * 1 L S *-2.306D-03 255.44 * 1 L S *-1.356D-03 260.56 * 1 L S *-1.533D-03 265.68 * 1 L S *-1.126D-03 270.80 * 1 L S *-1.039D-03 275.92 * 1 +L S + + + + + + + + *-1.291D-03 281.04 *1 L S *-1.326D-04 286.16 *1 LS *-4.473D-04 291.28 *1 L S * 2.811D-04 296.40 *1 LET * 3.346D-04 301.52 *1 L S * 7.587D-04 306.64 *1 L S * 9.180D-04 311.76 *1 LET * 9.213D-04 316.88 *1 L S * 6.065D-04 322.00 *1 LS * 8.315D-04 327.12 * S + + + + + + + + + * 4.096D-04 332.24 * LS * 3.338D-04 337.36 *LS * 2.247D-04 342.48 *S * 4.527D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 33 = 1.0890D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 250.320 .000 .000 82.964 .000 16.865 .171 .000 .000 255.440 .000 .000 82.942 .000 16.878 .179 .000 .000 260.560 .000 .000 83.161 .000 16.662 .177 .000 .000 265.680 .000 .000 83.369 .000 16.459 .172 .000 .000 270.800 .000 .000 83.410 .000 16.423 .167 .000 .000 275.920 .000 .000 83.048 .000 16.786 .166 .000 .000 281.040 .000 .000 82.980 .000 16.851 .169 .000 .000 286.160 .000 .000 83.245 .000 16.581 .175 .000 .000 291.280 .000 .000 83.719 .000 16.105 .176 .000 .000 296.400 .000 .000 84.206 .000 15.624 .169 .000 .000 301.520 .000 .000 84.662 .000 15.181 .157 .000 .000 306.640 .000 .000 84.897 .000 14.959 .144 .000 .000 311.760 .000 .000 84.991 .000 14.874 .135 .000 .000 316.880 .000 .000 84.874 .000 14.998 .128 .000 .000 322.000 .000 .000 84.513 .000 15.364 .123 .000 .000 327.120 .000 .000 83.924 .000 15.955 .120 .000 .000 332.240 .000 .000 83.124 .000 16.758 .118 .000 .000 337.360 .000 .000 82.340 .000 17.541 .119 .000 .000 342.480 .000 .000 82.028 .000 17.845 .127 .000 .000 COMPARISON SPECTRA NUMBER 34 RESIDUAL 250.32 * 1 L S *-4.965D-04 255.44 * 1 L S *-5.452D-04 260.56 * 1 L S *-1.423D-04 265.68 * 1 L S * 1.855D-04 270.80 * 1 L S * 3.166D-04 275.92 *1 + L S + + + + + + + + *-6.480D-05 281.04 *1 LS * 3.166D-04 286.16 *1 L S *-1.438D-04 291.28 *1 LS * 4.223D-04 296.40 *1 LS * 4.381D-04 301.52 *1 LS * 6.455D-04 306.64 *1 LS * 6.680D-04 311.76 *1 LS * 7.312D-04 316.88 * LS * 4.260D-04 322.00 * LS * 4.510D-04 327.12 * S + + + + + + + + + * 3.316D-04 332.24 * S * 1.641D-04 337.36 * S * 3.454D-04 342.48 *S * 5.250D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 34 = 4.8360D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 250.320 .000 .000 87.494 .000 12.418 .088 .000 .000 255.440 .000 .000 87.478 .000 12.429 .092 .000 .000 260.560 .000 .000 87.647 .000 12.262 .091 .000 .000 265.680 .000 .000 87.808 .000 12.104 .088 .000 .000 270.800 .000 .000 87.838 .000 12.076 .086 .000 .000 275.920 .000 .000 87.558 .000 12.357 .085 .000 .000 281.040 .000 .000 87.505 .000 12.408 .087 .000 .000 286.160 .000 .000 87.712 .000 12.199 .090 .000 .000 291.280 .000 .000 88.079 .000 11.831 .090 .000 .000 296.400 .000 .000 88.454 .000 11.460 .087 .000 .000 301.520 .000 .000 88.801 .000 11.119 .080 .000 .000 306.640 .000 .000 88.979 .000 10.947 .073 .000 .000 311.760 .000 .000 89.050 .000 10.882 .069 .000 .000 316.880 .000 .000 88.958 .000 10.976 .065 .000 .000 322.000 .000 .000 88.680 .000 11.257 .063 .000 .000 327.120 .000 .000 88.227 .000 11.712 .062 .000 .000 332.240 .000 .000 87.608 .000 12.332 .061 .000 .000 337.360 .000 .000 86.998 .000 12.940 .062 .000 .000 342.480 .000 .000 86.757 .000 13.178 .065 .000 .000 COMPARISON SPECTRA NUMBER 35 RESIDUAL 250.32 * 1 L S * 2.359D-03 255.44 * 1 L S * 1.844D-03 260.56 *1 LS * 1.955D-03 265.68 *1 LS * 1.580D-03 270.80 *1 LS * 1.477D-03 275.92 *1 + LS + + + + + + + + * 9.721D-04 281.04 * LS * 9.291D-04 286.16 * LS * 9.867D-04 291.28 * LS * 8.166D-04 296.40 * LS * 8.209D-04 301.52 * LS * 7.952D-04 306.64 * S * 7.814D-04 311.76 * LS * 8.136D-04 316.88 * LS * 6.902D-04 322.00 * S * 3.359D-04 327.12 * LS + + + + + + + + + * 8.274D-04 332.24 * S * 3.074D-04 337.36 * S * 2.808D-04 342.48 *S * 1.232D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 35 = 1.2899D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 250.320 .000 .000 91.886 .000 8.079 .035 .000 .000 255.440 .000 .000 91.876 .000 8.086 .037 .000 .000 260.560 .000 .000 91.992 .000 7.972 .037 .000 .000 265.680 .000 .000 92.100 .000 7.864 .036 .000 .000 270.800 .000 .000 92.120 .000 7.845 .034 .000 .000 275.920 .000 .000 91.929 .000 8.037 .034 .000 .000 281.040 .000 .000 91.894 .000 8.071 .035 .000 .000 286.160 .000 .000 92.035 .000 7.929 .036 .000 .000 291.280 .000 .000 92.285 .000 7.678 .036 .000 .000 296.400 .000 .000 92.539 .000 7.426 .035 .000 .000 301.520 .000 .000 92.773 .000 7.195 .032 .000 .000 306.640 .000 .000 92.891 .000 7.079 .029 .000 .000 311.760 .000 .000 92.938 .000 7.035 .028 .000 .000 316.880 .000 .000 92.875 .000 7.099 .026 .000 .000 322.000 .000 .000 92.687 .000 7.288 .025 .000 .000 327.120 .000 .000 92.379 .000 7.596 .025 .000 .000 332.240 .000 .000 91.957 .000 8.018 .024 .000 .000 337.360 .000 .000 91.541 .000 8.434 .025 .000 .000 342.480 .000 .000 91.376 .000 8.598 .026 .000 .000 COMPARISON SPECTRA NUMBER 36 RESIDUAL 250.32 *1 L S * 1.421D-03 255.44 *1 LS * 1.187D-03 260.56 *1 L S * 1.112D-03 265.68 *1 LET * 6.314D-04 270.80 *1 LS * 5.779D-04 275.92 * + LS + + + + + + + + * 7.970D-04 281.04 * S * 2.070D-04 286.16 * LS * 3.244D-04 291.28 * S *-2.740D-06 296.40 * LS *-1.156D-04 301.52 * S *-4.543D-04 306.64 * S *-6.750D-04 311.76 * S *-7.085D-04 316.88 * S *-4.914D-04 322.00 * S *-6.826D-04 327.12 * LS + + + + + + + + + *-3.994D-04 332.24 * S *-3.586D-04 337.36 * S *-1.161D-04 342.48 *S *-8.272D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 36 = 7.4716D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 250.320 .000 .000 93.994 .000 5.987 .019 .000 .000 255.440 .000 .000 93.987 .000 5.993 .020 .000 .000 260.560 .000 .000 94.074 .000 5.906 .020 .000 .000 265.680 .000 .000 94.157 .000 5.824 .019 .000 .000 270.800 .000 .000 94.172 .000 5.810 .019 .000 .000 275.920 .000 .000 94.027 .000 5.955 .018 .000 .000 281.040 .000 .000 94.000 .000 5.981 .019 .000 .000 286.160 .000 .000 94.107 .000 5.873 .019 .000 .000 291.280 .000 .000 94.297 .000 5.684 .019 .000 .000 296.400 .000 .000 94.488 .000 5.493 .019 .000 .000 301.520 .000 .000 94.664 .000 5.319 .017 .000 .000 306.640 .000 .000 94.753 .000 5.231 .016 .000 .000 311.760 .000 .000 94.788 .000 5.198 .015 .000 .000 316.880 .000 .000 94.740 .000 5.246 .014 .000 .000 322.000 .000 .000 94.598 .000 5.388 .014 .000 .000 327.120 .000 .000 94.365 .000 5.621 .013 .000 .000 332.240 .000 .000 94.046 .000 5.941 .013 .000 .000 337.360 .000 .000 93.730 .000 6.256 .013 .000 .000 342.480 .000 .000 93.605 .000 6.380 .014 .000 .000 COMPARISON SPECTRA NUMBER 37 RESIDUAL 250.32 *1 L S * 2.251D-03 255.44 *1 LS * 2.568D-03 260.56 * LS * 1.061D-03 265.68 * LS * 3.450D-04 270.80 * LS *-1.621D-06 275.92 * + LS + + + + + + + + * 3.266D-04 281.04 * S * 7.638D-06 286.16 * S *-1.855D-04 291.28 * S *-4.553D-04 296.40 * S *-9.960D-04 301.52 * S *-1.325D-03 306.64 * *E *-1.593D-03 311.76 * S *-1.666D-03 316.88 * S *-1.641D-03 322.00 * *E *-1.079D-03 327.12 * LS + + + + + + + + + *-7.090D-04 332.24 * S *-7.235D-04 337.36 * S *-5.311D-04 342.48 *S *-5.069D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 37 = 1.3351D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 250.320 .000 .000 96.034 .000 3.958 .008 .000 .000 255.440 .000 .000 96.029 .000 3.962 .009 .000 .000 260.560 .000 .000 96.088 .000 3.904 .008 .000 .000 265.680 .000 .000 96.143 .000 3.849 .008 .000 .000 270.800 .000 .000 96.153 .000 3.839 .008 .000 .000 275.920 .000 .000 96.055 .000 3.937 .008 .000 .000 281.040 .000 .000 96.037 .000 3.954 .008 .000 .000 286.160 .000 .000 96.110 .000 3.882 .008 .000 .000 291.280 .000 .000 96.238 .000 3.754 .008 .000 .000 296.400 .000 .000 96.366 .000 3.626 .008 .000 .000 301.520 .000 .000 96.484 .000 3.508 .007 .000 .000 306.640 .000 .000 96.544 .000 3.449 .007 .000 .000 311.760 .000 .000 96.567 .000 3.427 .006 .000 .000 316.880 .000 .000 96.535 .000 3.459 .006 .000 .000 322.000 .000 .000 96.439 .000 3.555 .006 .000 .000 327.120 .000 .000 96.283 .000 3.712 .006 .000 .000 332.240 .000 .000 96.067 .000 3.927 .006 .000 .000 337.360 .000 .000 95.854 .000 4.140 .006 .000 .000 342.480 .000 .000 95.769 .000 4.224 .006 .000 .000 COMPARISON SPECTRA NUMBER 38 RESIDUAL 250.32 * LS * 1.320D-03 255.44 * *T * 9.641D-04 260.56 * LS * 3.449D-04 265.68 * LS *-8.744D-05 270.80 * LS *-7.447D-04 275.92 * + S + + + + + + + + *-1.599D-04 281.04 * *E *-5.265D-04 286.16 * S *-7.799D-04 291.28 * S *-1.438D-03 296.40 * S *-1.979D-03 301.52 * *E *-2.696D-03 306.64 * LS *-2.928D-03 311.76 * S *-3.017D-03 316.88 * S *-2.592D-03 322.00 * LS *-2.029D-03 327.12 * S + + + + + + + + + *-1.872D-03 332.24 * S *-1.068D-03 337.36 * S *-1.220D-03 342.48 *S *-1.259D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 38 = 1.8929D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 250.320 .000 .000 97.468 .000 2.529 .003 .000 .000 255.440 .000 .000 97.465 .000 2.532 .003 .000 .000 260.560 .000 .000 97.503 .000 2.494 .003 .000 .000 265.680 .000 .000 97.539 .000 2.458 .003 .000 .000 270.800 .000 .000 97.545 .000 2.452 .003 .000 .000 275.920 .000 .000 97.482 .000 2.515 .003 .000 .000 281.040 .000 .000 97.470 .000 2.527 .003 .000 .000 286.160 .000 .000 97.517 .000 2.479 .003 .000 .000 291.280 .000 .000 97.600 .000 2.397 .003 .000 .000 296.400 .000 .000 97.683 .000 2.314 .003 .000 .000 301.520 .000 .000 97.759 .000 2.238 .003 .000 .000 306.640 .000 .000 97.798 .000 2.200 .003 .000 .000 311.760 .000 .000 97.812 .000 2.185 .003 .000 .000 316.880 .000 .000 97.792 .000 2.206 .002 .000 .000 322.000 .000 .000 97.730 .000 2.268 .002 .000 .000 327.120 .000 .000 97.629 .000 2.369 .002 .000 .000 332.240 .000 .000 97.489 .000 2.509 .002 .000 .000 337.360 .000 .000 97.351 .000 2.647 .002 .000 .000 342.480 .000 .000 97.296 .000 2.702 .002 .000 .000