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 SNAZOXU Jindøich Èapek METAL1 METAL2 LIGAND1 LIGAND2 PROTON HYDROXO ******** ******** ********* ********* ******** ********* CU ABSENT SNZX ABSENT ABSENT ABSENT SPECIES FORMULA LOG BETA F OR V MOL.ABS. 1 CU(1)SNZX(1).................. 6.6600 VARY VARY 2 CU(1)SNZX(2).................. 11.4000 VARY VARY NUMBER OF METALS = 1 NUMBER OF LIGANDS = 1 NUMBER OF COMPLEXES = 2 NUMBER OF CONSTANT TO BE VARIED = 2 NUMBER OF SETS OF MOLAR ABSORPTIVITIES TO BE FOUND = 3 THE FOLLOWING#MOL. ABS. OF THE COMPONENT(S) WILL BE VARIED. I.E... SNZX THE MOL. ABS. OF ALL OTHER COMPONENTS WILL BE FIXED THE FOLLOWING SPECIES AND/OR COMPLEXES HAVE FIXED (ZERO OR READ IN) MOL.ABS. CU MTL2 IS ABSENT LIG2 IS ABSENT *** BRONSTED CONSTANTS WILL BE CALCULATED *** NUMBER OF CYCLES DESIRED = 99 TEMPERATURE IS 25.0DEGREE C SPECIAL REGION COVERED IS 380.0 TO 650.0 AT 10.0 INTERVALS ABSORBANCE MATRIX FOR 17 SOLUTIONS AND 28 WAVELENGTHES SOLN. A B S O R B A N C E M E A S U R E D 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 1 0.4205 0.4573 0.5003 0.5374 0.5722 0.6119 0.6427 0.6816 0.7464 0.8301 0.9150 0.9896 1.0505 1.0825 1.0534 0.9654 0.8685 0.7707 0.6353 0.4504 0.2602 0.1278 0.0584 0.0273 0.0138 0.0077 0.0050 0.0037 2 0.4350 0.4708 0.5136 0.5520 0.5894 0.6318 0.6644 0.7037 0.7659 0.8434 0.9208 0.9873 1.0392 1.0636 1.0294 0.9401 0.8439 0.7459 0.6133 0.4340 0.2506 0.1233 0.0567 0.0268 0.0140 0.0081 0.0054 0.0042 3 0.4472 0.4822 0.5247 0.5648 0.6062 0.6524 0.6886 0.7293 0.7892 0.8607 0.9303 0.9881 1.0303 1.0452 1.0040 0.9117 0.8151 0.7181 0.5894 0.4171 0.2414 0.1194 0.0554 0.0266 0.0142 0.0084 0.0058 0.0047 4 0.4604 0.4944 0.5366 0.5782 0.6232 0.6729 0.7122 0.7542 0.8114 0.8766 0.9390 0.9879 1.0206 1.0264 0.9792 0.8847 0.7874 0.6911 0.5663 0.4008 0.2326 0.1158 0.0546 0.0270 0.0150 0.0095 0.0070 0.0058 5 0.4747 0.5074 0.5491 0.5925 0.6413 0.6949 0.7374 0.7808 0.8347 0.8923 0.9460 0.9848 1.0062 1.0016 0.9475 0.8509 0.7525 0.6572 0.5365 0.3787 0.2195 0.1090 0.0511 0.0250 0.0136 0.0083 0.0058 0.0047 6 0.4907 0.5220 0.5632 0.6085 0.6610 0.7186 0.7650 0.8091 0.8597 0.9096 0.9546 0.9828 0.9932 0.9783 0.9163 0.8178 0.7181 0.6238 0.5072 0.3577 0.2076 0.1034 0.0489 0.0242 0.0134 0.0083 0.0060 0.0049 7 0.5057 0.5356 0.5761 0.6235 0.6796 0.7413 0.7911 0.8365 0.8836 0.9267 0.9628 0.9809 0.9807 0.9551 0.8861 0.7845 0.6837 0.5904 0.4783 0.3369 0.1956 0.0978 0.0466 0.0233 0.0131 0.0082 0.0060 0.0050 8 0.5212 0.5496 0.5892 0.6384 0.6983 0.7641 0.8173 0.8637 0.9072 0.9447 0.9713 0.9794 0.9686 0.9326 0.8573 0.7519 0.6502 0.5581 0.4501 0.3169 0.1844 0.0928 0.0447 0.0228 0.0131 0.0085 0.0064 0.0054 9 0.5449 0.5710 0.6097 0.6615 0.7268 0.7985 0.8564 0.9036 0.9434 0.9705 0.9830 0.9762 0.9494 0.8982 0.8131 0.7021 0.5991 0.5083 0.4071 0.2858 0.1668 0.0846 0.0414 0.0218 0.0129 0.0087 0.0068 0.0058 10 0.5741 0.5970 0.6349 0.6894 0.7616 0.8405 0.9038 0.9539 0.9886 1.0009 0.9957 0.9701 0.9230 0.8543 0.7542 0.6368 0.5320 0.4430 0.3509 0.2449 0.1431 0.0731 0.0363 0.0194 0.0118 0.0080 0.0064 0.0055 11 0.6346 0.6518 0.6864 0.7462 0.8311 0.9224 0.9992 1.0537 1.0751 1.0592 1.0196 0.9587 0.8749 0.7691 0.6407 0.5103 0.4019 0.3175 0.2421 0.1668 0.0982 0.0522 0.0277 0.0163 0.0110 0.0082 0.0071 0.0065 12 0.6949 0.7055 0.7366 0.8012 0.8966 1.0018 1.0905 1.1458 1.1526 1.1113 1.0399 0.9460 0.8291 0.6876 0.5324 0.3892 0.2773 0.1972 0.1382 0.0912 0.0546 0.0311 0.0185 0.0125 0.0094 0.0077 0.0072 0.0068 13 0.7253 0.7354 0.7683 0.8376 0.9391 1.0494 1.1369 1.1856 1.1780 1.1172 1.0280 0.9177 0.7847 0.6278 0.4626 0.3175 0.2075 0.1320 0.0826 0.0511 0.0310 0.0192 0.0128 0.0095 0.0077 0.0068 0.0067 0.0066 14 0.7070 0.7409 0.8112 0.9130 1.0295 1.1234 1.1659 1.1553 1.0848 0.9786 0.8689 0.7531 0.6235 0.4852 0.3517 0.2408 0.1592 0.1035 0.0674 0.0446 0.0300 0.0213 0.0166 0.0143 0.0131 0.0125 0.0126 0.0126 15 0.7031 0.7388 0.8125 0.9177 1.0359 1.1282 1.1671 1.1515 1.0758 0.9660 0.8552 0.7383 0.6090 0.4725 0.3417 0.2338 0.1547 0.1008 0.0661 0.0444 0.0307 0.0227 0.0182 0.0160 0.0149 0.0144 0.0145 0.0145 16 0.6987 0.7350 0.8102 0.9169 1.0357 1.1273 1.1646 1.1467 1.0683 0.9570 0.8458 0.7283 0.5992 0.4636 0.3343 0.2280 0.1503 0.0974 0.0636 0.0427 0.0297 0.0222 0.0181 0.0159 0.0149 0.0145 0.0146 0.0146 17 0.6874 0.7241 0.7997 0.9072 1.0257 1.1171 1.1538 1.1345 1.0545 0.9430 0.8319 0.7144 0.5860 0.4513 0.3236 0.2188 0.1423 0.0903 0.0573 0.0372 0.0249 0.0180 0.0142 0.0122 0.0113 0.0109 0.0111 0.0113 TRACE= 11.865156 FOR SECOND MOMENT OF ABSORBANCE MATRIX (SQUARE MATRIX) OF N= 28 COLUMNS AND 17 ROWS I(RANK) EIGENVALUE SUM OF EIGENV. TRACE MINUS SUM OF E. DEGREE OF FR. RESID.STAND.DEV. 1 11.201374 11.201374 0.663782 27 0.156795 2 0.653637 11.855011 0.010145 26 0.019754 3 0.010104 11.865115 0.000041 25 0.001286 4 0.000033 11.865149 0.000008 24 0.000581 5 0.000006 11.865154 0.000002 23 0.000317 6 0.000001 11.865155 0.000001 22 0.000231 7 0.000001 11.865156 0.000001 21 0.000172 8 0.000000 11.865156 0.000000 20 0.000120 9 0.000000 11.865156 0.000000 19 0.000104 10 0.000000 11.865156 0.000000 18 0.000093 11 0.000000 11.865156 0.000000 17 0.000085 12 0.000000 11.865156 0.000000 16 0.000079 13 0.000000 11.865156 0.000000 15 0.000076 14 0.000000 11.865156 0.000000 14 0.000072 15 0.000000 11.865156 0.000000 13 0.000069 16 0.000000 11.865156 0.000000 12 0.000065 17 0.000000 11.865156 0.000000 11 0.000061 18 0.000000 11.865156 0.000000 10 0.000059 19 0.000000 11.865156 0.000000 9 0.000057 20 0.000000 11.865156 0.000000 8 0.000054 21 0.000000 11.865156 0.000000 7 0.000051 22 0.000000 11.865156 0.000000 6 0.000050 23 0.000000 11.865156 0.000000 5 0.000048 24 0.000000 11.865156 0.000000 4 0.000046 25 0.000000 11.865156 0.000000 3 0.000043 26 0.000000 11.865156 0.000000 2 0.000040 27 0.000000 11.865156 0.000000 1 0.000034 SEARCH OF FATAL ABSORBANCE VALUES AND FOLLOWING CORRECTIONS SOL. WAVELENGTH AND CORRECTION 2 1 -0.004 10 1 0.004 13 1 -0.007 2 -0.005 TRACE= 11.864200 FOR SECOND MOMENT OF ABSORBANCE MATRIX (SQUARE MATRIX) OF N= 28 COLUMNS AND 17 ROWS I(RANK) EIGENVALUE SUM OF EIGENV. TRACE MINUS SUM OF E. DEGREE OF FR. RESID.STAND.DEV. 1 11.200520 11.200520 0.663680 27 0.156783 2 0.653535 11.854055 0.010145 26 0.019753 3 0.010111 11.864167 0.000034 25 0.001160 4 0.000024 11.864191 0.000010 24 0.000637 5 0.000007 11.864198 0.000003 23 0.000374 6 0.000001 11.864199 0.000002 22 0.000307 7 0.000001 11.864200 0.000001 21 0.000247 8 0.000001 11.864201 0.000001 20 0.000197 9 0.000000 11.864201 0.000000 19 0.000157 10 0.000000 11.864201 0.000000 18 0.000102 11 0.000000 11.864201 0.000000 17 0.000089 12 0.000000 11.864201 0.000000 16 0.000082 13 0.000000 11.864201 0.000000 15 0.000078 14 0.000000 11.864201 0.000000 14 0.000075 15 0.000000 11.864201 0.000000 13 0.000072 16 0.000000 11.864201 0.000000 12 0.000069 17 0.000000 11.864201 0.000000 11 0.000065 18 0.000000 11.864201 0.000000 10 0.000061 19 0.000000 11.864201 0.000000 9 0.000057 20 0.000000 11.864201 0.000000 8 0.000056 21 0.000000 11.864201 0.000000 7 0.000055 22 0.000000 11.864201 0.000000 6 0.000054 23 0.000000 11.864201 0.000000 5 0.000053 24 0.000000 11.864201 0.000000 4 0.000052 25 0.000000 11.864201 0.000000 3 0.000050 26 0.000000 11.864201 0.000000 2 0.000046 27 0.000000 11.864201 0.000000 1 0.000046 KNOWN AND FIXED MOLAR ABSORPTIVITIES HEADING 1#REFERS TO THE SPECIES CU HEADING 2#REFERS TO THE SPECIES MTL2 IS ABSENT HEADING 4#REFERS TO THE SPECIES LIG2 IS ABSENT 1 2 4 380.00 0.0000D-01 0.0000D-01 0.0000D-01 390.00 0.0000D-01 0.0000D-01 0.0000D-01 400.00 0.0000D-01 0.0000D-01 0.0000D-01 410.00 0.0000D-01 0.0000D-01 0.0000D-01 420.00 0.0000D-01 0.0000D-01 0.0000D-01 430.00 0.0000D-01 0.0000D-01 0.0000D-01 440.00 0.0000D-01 0.0000D-01 0.0000D-01 450.00 0.0000D-01 0.0000D-01 0.0000D-01 460.00 0.0000D-01 0.0000D-01 0.0000D-01 470.00 0.0000D-01 0.0000D-01 0.0000D-01 480.00 0.0000D-01 0.0000D-01 0.0000D-01 490.00 0.0000D-01 0.0000D-01 0.0000D-01 500.00 0.0000D-01 0.0000D-01 0.0000D-01 510.00 0.0000D-01 0.0000D-01 0.0000D-01 520.00 0.0000D-01 0.0000D-01 0.0000D-01 530.00 0.0000D-01 0.0000D-01 0.0000D-01 540.00 0.0000D-01 0.0000D-01 0.0000D-01 550.00 0.0000D-01 0.0000D-01 0.0000D-01 560.00 0.0000D-01 0.0000D-01 0.0000D-01 570.00 0.0000D-01 0.0000D-01 0.0000D-01 580.00 0.0000D-01 0.0000D-01 0.0000D-01 590.00 0.0000D-01 0.0000D-01 0.0000D-01 600.00 0.0000D-01 0.0000D-01 0.0000D-01 610.00 0.0000D-01 0.0000D-01 0.0000D-01 620.00 0.0000D-01 0.0000D-01 0.0000D-01 630.00 0.0000D-01 0.0000D-01 0.0000D-01 640.00 0.0000D-01 0.0000D-01 0.0000D-01 650.00 0.0000D-01 0.0000D-01 0.0000D-01 1Titrace SNAZOXU Jindøich Èapek COMPOSITION OF SOLUTIONS USED TO OBTAIN SPECTRA SPECTRUM METAL 1 METAL 2 LIGAND 1 LIGAND 2 PH PATHLENGTH L1/M1 L2/M1 L1/M2 L2/M2 H/L1 H/L2 NUMBER ------------- MOLES PER LITER ------------- (CMS.) ------------------CONCENTRATION RATIO------------------ 1 7.8710D-06 0.0000D-01 4.2900D-04 0.0000D-01 4.778 0.198 54.50 0.00 0.00 0.00 0.04********** 2 1.5740D-05 0.0000D-01 4.2900D-04 0.0000D-01 4.777 0.198 27.26 0.00 0.00 0.00 0.04********** 3 2.3610D-05 0.0000D-01 4.2900D-04 0.0000D-01 4.776 0.198 18.17 0.00 0.00 0.00 0.04********** 4 3.1480D-05 0.0000D-01 4.2900D-04 0.0000D-01 4.775 0.198 13.63 0.00 0.00 0.00 0.04********** 5 4.1320D-05 0.0000D-01 4.2900D-04 0.0000D-01 4.774 0.198 10.38 0.00 0.00 0.00 0.04********** 6 5.1160D-05 0.0000D-01 4.2900D-04 0.0000D-01 4.773 0.198 8.39 0.00 0.00 0.00 0.04********** 7 6.1000D-05 0.0000D-01 4.2900D-04 0.0000D-01 4.772 0.198 7.03 0.00 0.00 0.00 0.04********** 8 7.0840D-05 0.0000D-01 4.2900D-04 0.0000D-01 4.771 0.198 6.06 0.00 0.00 0.00 0.04********** 9 8.5600D-05 0.0000D-01 4.2900D-04 0.0000D-01 4.770 0.198 5.01 0.00 0.00 0.00 0.04********** 10 1.0530D-04 0.0000D-01 4.2900D-04 0.0000D-01 4.768 0.198 4.07 0.00 0.00 0.00 0.04********** 11 1.4460D-04 0.0000D-01 4.2900D-04 0.0000D-01 4.764 0.198 2.97 0.00 0.00 0.00 0.04********** 12 1.8400D-04 0.0000D-01 4.2900D-04 0.0000D-01 4.760 0.198 2.33 0.00 0.00 0.00 0.04********** 13 2.2330D-04 0.0000D-01 4.2900D-04 0.0000D-01 4.756 0.198 1.92 0.00 0.00 0.00 0.04********** 14 4.3000D-04 0.0000D-01 4.2900D-04 0.0000D-01 4.736 0.198 1.00 0.00 0.00 0.00 0.04********** 15 5.2840D-04 0.0000D-01 4.2900D-04 0.0000D-01 4.727 0.198 0.81 0.00 0.00 0.00 0.04********** 16 6.7590D-04 0.0000D-01 4.2900D-04 0.0000D-01 4.714 0.198 0.63 0.00 0.00 0.00 0.05********** 17 9.8390D-04 0.0000D-01 4.2900D-04 0.0000D-01 4.688 0.198 0.44 0.00 0.00 0.00 0.05********** INTERMEDIATE CALCULATIONS COEFFICIENT MATRIX CC = 0.252859D-01 -0.174735D-01 CC = -0.174735D-01 0.141837D-01 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.576601D-03 DE = -0.821379D-03 CK= -0.433414D-03 DE = 0.400117D-03 BC(INVERT) = 0.265990D+03 0.327684D+03 BC(INVERT) = 0.327684D+03 0.474191D+03 CORRELATION MATRIX 0.100000D+01 0.922669D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA WITH THE INPUT#CONSTANTS IS 3.3641D-03 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 3.3583D-03 1 6.6713 0.0548 SHIFT= 0.0113 2 11.3834 0.0731 SHIFT= -0.0166 1 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.247683D-01 -0.173399D-01 CC = -0.173399D-01 0.142420D-01 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.792075D-04 DE = -0.796340D-03 CK= -0.332341D-04 DE = 0.387411D-03 BC(INVERT) = 0.273479D+03 0.332967D+03 BC(INVERT) = 0.332967D+03 0.475609D+03 CORRELATION MATRIX 0.100000D+01 0.923238D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 3.3580D-03 1 6.6819 0.0555 SHIFT= 0.0106 2 11.3940 0.0732 SHIFT= 0.0106 2 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.245630D-01 -0.172445D-01 CC = -0.172445D-01 0.141913D-01 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.229033D-04 DE = -0.789482D-03 CK= -0.128380D-04 DE = 0.384155D-03 BC(INVERT) = 0.277131D+03 0.336755D+03 BC(INVERT) = 0.336755D+03 0.479673D+03 CORRELATION MATRIX 0.100000D+01 0.923632D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 3.3580D-03 1 6.6840 0.0559 SHIFT= 0.0020 2 11.3955 0.0735 SHIFT= 0.0016 3 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.245192D-01 -0.172259D-01 CC = -0.172259D-01 0.141835D-01 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.520801D-05 DE = -0.787874D-03 CK= -0.276271D-05 DE = 0.383378D-03 BC(INVERT) = 0.277906D+03 0.337517D+03 BC(INVERT) = 0.337517D+03 0.480420D+03 CORRELATION MATRIX 0.100000D+01 0.923712D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 3.3580D-03 1 6.6845 0.0560 SHIFT= 0.0005 2 11.3960 0.0736 SHIFT= 0.0004 4 CYCLE(S) CALCULATED *** CONVERGENCE ACHIEVED IN 4 CYCLES *** ***************************************************************************************************************************** ABSORBANCE MATRIX FOR 17 SOLUTIONS AND 28 WAVELENGTHES SOLN. A B S O R B A N C E S M O O T H E D 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 1 0.4205 0.4573 0.5003 0.5374 0.5722 0.6119 0.6427 0.6816 0.7464 0.8301 0.9150 0.9896 1.0505 1.0825 1.0534 0.9654 0.8685 0.7707 0.6353 0.4504 0.2602 0.1278 0.0584 0.0273 0.0138 0.0077 0.0050 0.0037 2 0.4306 0.4708 0.5136 0.5520 0.5894 0.6318 0.6644 0.7037 0.7659 0.8434 0.9208 0.9873 1.0392 1.0636 1.0294 0.9401 0.8439 0.7459 0.6133 0.4340 0.2506 0.1233 0.0567 0.0268 0.0140 0.0081 0.0054 0.0042 3 0.4472 0.4822 0.5247 0.5648 0.6062 0.6524 0.6886 0.7293 0.7892 0.8607 0.9303 0.9881 1.0303 1.0452 1.0040 0.9117 0.8151 0.7181 0.5894 0.4171 0.2414 0.1194 0.0554 0.0266 0.0142 0.0084 0.0058 0.0047 4 0.4604 0.4944 0.5366 0.5782 0.6232 0.6729 0.7122 0.7542 0.8114 0.8766 0.9390 0.9879 1.0206 1.0264 0.9792 0.8847 0.7874 0.6911 0.5663 0.4008 0.2326 0.1158 0.0546 0.0270 0.0150 0.0095 0.0070 0.0058 5 0.4747 0.5074 0.5491 0.5925 0.6413 0.6949 0.7374 0.7808 0.8347 0.8923 0.9460 0.9848 1.0062 1.0016 0.9475 0.8509 0.7525 0.6572 0.5365 0.3787 0.2195 0.1090 0.0511 0.0250 0.0136 0.0083 0.0058 0.0047 6 0.4907 0.5220 0.5632 0.6085 0.6610 0.7186 0.7650 0.8091 0.8597 0.9096 0.9546 0.9828 0.9932 0.9783 0.9163 0.8178 0.7181 0.6238 0.5072 0.3577 0.2076 0.1034 0.0489 0.0242 0.0134 0.0083 0.0060 0.0049 7 0.5057 0.5356 0.5761 0.6235 0.6796 0.7413 0.7911 0.8365 0.8836 0.9267 0.9628 0.9809 0.9807 0.9551 0.8861 0.7845 0.6837 0.5904 0.4783 0.3369 0.1956 0.0978 0.0466 0.0233 0.0131 0.0082 0.0060 0.0050 8 0.5212 0.5496 0.5892 0.6384 0.6983 0.7641 0.8173 0.8637 0.9072 0.9447 0.9713 0.9794 0.9686 0.9326 0.8573 0.7519 0.6502 0.5581 0.4501 0.3169 0.1844 0.0928 0.0447 0.0228 0.0131 0.0085 0.0064 0.0054 9 0.5449 0.5710 0.6097 0.6615 0.7268 0.7985 0.8564 0.9036 0.9434 0.9705 0.9830 0.9762 0.9494 0.8982 0.8131 0.7021 0.5991 0.5083 0.4071 0.2858 0.1668 0.0846 0.0414 0.0218 0.0129 0.0087 0.0068 0.0058 10 0.5783 0.5970 0.6349 0.6894 0.7616 0.8405 0.9038 0.9539 0.9886 1.0009 0.9957 0.9701 0.9230 0.8543 0.7542 0.6368 0.5320 0.4430 0.3509 0.2449 0.1431 0.0731 0.0363 0.0194 0.0118 0.0080 0.0064 0.0055 11 0.6346 0.6518 0.6864 0.7462 0.8311 0.9224 0.9992 1.0537 1.0751 1.0592 1.0196 0.9587 0.8749 0.7691 0.6407 0.5103 0.4019 0.3175 0.2421 0.1668 0.0982 0.0522 0.0277 0.0163 0.0110 0.0082 0.0071 0.0065 12 0.6949 0.7055 0.7366 0.8012 0.8966 1.0018 1.0905 1.1458 1.1526 1.1113 1.0399 0.9460 0.8291 0.6876 0.5324 0.3892 0.2773 0.1972 0.1382 0.0912 0.0546 0.0311 0.0185 0.0125 0.0094 0.0077 0.0072 0.0068 13 0.7187 0.7301 0.7683 0.8376 0.9391 1.0494 1.1369 1.1856 1.1780 1.1172 1.0280 0.9177 0.7847 0.6278 0.4626 0.3175 0.2075 0.1320 0.0826 0.0511 0.0310 0.0192 0.0128 0.0095 0.0077 0.0068 0.0067 0.0066 14 0.7070 0.7409 0.8112 0.9130 1.0295 1.1234 1.1659 1.1553 1.0848 0.9786 0.8689 0.7531 0.6235 0.4852 0.3517 0.2408 0.1592 0.1035 0.0674 0.0446 0.0300 0.0213 0.0166 0.0143 0.0131 0.0125 0.0126 0.0126 15 0.7031 0.7388 0.8125 0.9177 1.0359 1.1282 1.1671 1.1515 1.0758 0.9660 0.8552 0.7383 0.6090 0.4725 0.3417 0.2338 0.1547 0.1008 0.0661 0.0444 0.0307 0.0227 0.0182 0.0160 0.0149 0.0144 0.0145 0.0145 16 0.6987 0.7350 0.8102 0.9169 1.0357 1.1273 1.1646 1.1467 1.0683 0.9570 0.8458 0.7283 0.5992 0.4636 0.3343 0.2280 0.1503 0.0974 0.0636 0.0427 0.0297 0.0222 0.0181 0.0159 0.0149 0.0145 0.0146 0.0146 17 0.6874 0.7241 0.7997 0.9072 1.0257 1.1171 1.1538 1.1345 1.0545 0.9430 0.8319 0.7144 0.5860 0.4513 0.3236 0.2188 0.1423 0.0903 0.0573 0.0372 0.0249 0.0180 0.0142 0.0122 0.0113 0.0109 0.0111 0.0113 ***************************************************************************************************************************** RESIDUAL MATRIX FOR 17 SOLUTIONS AND 28 WAVELENGTHES SOLN. R E S I D U A L S 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 1 -0.0014 0.0004 0.0012 0.0026 0.0042 0.0046 0.0043 0.0044 0.0045 0.0039 0.0039 0.0020 -0.0010 -0.0020 -0.0011 0.0016 0.0033 0.0024 0.0017 0.0012 0.0012 0.0011 0.0012 0.0011 0.0011 0.0010 0.0008 0.0008 2 0.0016 -0.0014 -0.0009 0.0003 0.0021 0.0030 0.0038 0.0044 0.0046 0.0043 0.0044 0.0027 0.0002 -0.0015 -0.0016 -0.0004 -0.0003 -0.0001 0.0000 0.0005 0.0009 0.0010 0.0009 0.0008 0.0006 0.0005 0.0004 0.0004 3 -0.0019 -0.0011 -0.0009 -0.0002 0.0005 0.0007 0.0007 0.0009 0.0008 0.0007 0.0012 0.0002 -0.0010 -0.0015 -0.0006 0.0008 0.0004 0.0004 0.0003 0.0003 0.0003 0.0002 0.0002 0.0002 0.0001 0.0001 0.0001 0.0000 4 -0.0020 -0.0016 -0.0017 -0.0013 -0.0014 -0.0015 -0.0018 -0.0020 -0.0020 -0.0016 -0.0012 -0.0013 -0.0014 -0.0011 -0.0003 0.0006 0.0001 0.0002 -0.0003 -0.0005 -0.0007 -0.0008 -0.0009 -0.0009 -0.0009 -0.0010 -0.0011 -0.0010 5 -0.0001 0.0000 -0.0003 -0.0003 -0.0007 -0.0008 -0.0007 -0.0011 -0.0010 -0.0003 -0.0004 -0.0003 0.0004 0.0008 0.0009 0.0005 0.0000 0.0001 0.0001 0.0003 0.0002 0.0002 0.0002 0.0001 0.0001 0.0001 0.0002 0.0002 6 0.0001 -0.0001 -0.0006 -0.0010 -0.0016 -0.0018 -0.0022 -0.0021 -0.0019 -0.0007 -0.0013 -0.0005 0.0008 0.0013 0.0018 -0.0002 -0.0004 -0.0003 0.0001 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 7 0.0013 0.0007 0.0002 -0.0008 -0.0015 -0.0019 -0.0022 -0.0023 -0.0019 -0.0011 -0.0019 -0.0008 0.0007 0.0017 0.0017 -0.0006 -0.0007 -0.0005 -0.0002 -0.0002 -0.0001 -0.0001 -0.0002 -0.0001 -0.0001 0.0000 0.0001 0.0001 8 0.0018 0.0011 0.0008 -0.0005 -0.0016 -0.0022 -0.0025 -0.0025 -0.0017 -0.0025 -0.0029 -0.0015 0.0002 0.0015 0.0004 -0.0015 -0.0017 -0.0017 -0.0011 -0.0011 -0.0010 -0.0008 -0.0007 -0.0005 -0.0004 -0.0003 -0.0002 -0.0002 9 0.0019 0.0011 0.0007 -0.0010 -0.0023 -0.0031 -0.0030 -0.0023 -0.0025 -0.0037 -0.0035 -0.0018 0.0006 0.0020 -0.0004 -0.0016 -0.0020 -0.0018 -0.0013 -0.0013 -0.0013 -0.0011 -0.0009 -0.0009 -0.0007 -0.0006 -0.0005 -0.0004 10 -0.0002 0.0032 0.0023 0.0009 -0.0005 -0.0010 0.0003 0.0002 -0.0015 -0.0020 -0.0019 -0.0005 0.0020 0.0012 -0.0007 -0.0020 -0.0025 -0.0020 -0.0019 -0.0014 -0.0011 -0.0007 -0.0005 -0.0003 -0.0003 -0.0001 0.0000 0.0001 11 0.0029 0.0019 0.0023 0.0017 0.0006 0.0018 0.0018 0.0004 -0.0009 -0.0007 -0.0003 0.0000 0.0008 -0.0004 -0.0012 -0.0015 -0.0017 -0.0017 -0.0015 -0.0016 -0.0011 -0.0010 -0.0008 -0.0007 -0.0006 -0.0005 -0.0004 -0.0004 12 -0.0063 -0.0051 -0.0019 -0.0013 -0.0011 -0.0020 -0.0047 -0.0060 -0.0059 -0.0055 -0.0035 -0.0020 -0.0012 0.0013 0.0046 0.0076 0.0089 0.0088 0.0075 0.0056 0.0033 0.0016 0.0007 0.0002 0.0000 0.0000 -0.0001 -0.0001 13 0.0027 0.0018 -0.0002 0.0022 0.0050 0.0057 0.0070 0.0086 0.0096 0.0093 0.0076 0.0039 -0.0008 -0.0028 -0.0025 -0.0015 -0.0015 -0.0019 -0.0017 -0.0007 0.0005 0.0012 0.0014 0.0015 0.0014 0.0012 0.0010 0.0009 14 -0.0013 -0.0031 -0.0046 -0.0050 -0.0044 -0.0027 0.0009 0.0043 0.0066 0.0074 0.0066 0.0033 0.0002 -0.0032 -0.0064 -0.0085 -0.0098 -0.0103 -0.0093 -0.0069 -0.0041 -0.0019 -0.0008 -0.0005 -0.0003 -0.0001 -0.0001 -0.0001 15 -0.0043 -0.0043 -0.0043 -0.0042 -0.0044 -0.0044 -0.0045 -0.0048 -0.0054 -0.0054 -0.0053 -0.0053 -0.0051 -0.0048 -0.0044 -0.0040 -0.0036 -0.0033 -0.0029 -0.0025 -0.0021 -0.0018 -0.0015 -0.0015 -0.0014 -0.0014 -0.0013 -0.0013 16 -0.0025 -0.0018 -0.0014 -0.0014 -0.0019 -0.0025 -0.0036 -0.0048 -0.0057 -0.0057 -0.0053 -0.0039 -0.0024 -0.0011 0.0002 0.0010 0.0015 0.0018 0.0016 0.0008 -0.0001 -0.0007 -0.0011 -0.0011 -0.0012 -0.0012 -0.0012 -0.0011 17 0.0075 0.0085 0.0094 0.0093 0.0092 0.0082 0.0064 0.0049 0.0043 0.0036 0.0039 0.0057 0.0072 0.0086 0.0095 0.0098 0.0099 0.0098 0.0089 0.0072 0.0052 0.0038 0.0030 0.0027 0.0025 0.0025 0.0024 0.0023 ***************************************************************************************************************************** STATISTICAL ANALYSIS OF RESIDUALS - - - EACH SPECTRUM HAS 26 DEGREES OF FREEDOM SOLN. ARITH. MEAN MEAN DEVIAT. STAND. DEV. VARIANCE SKEWNESS CURTOSIS ERROR SQ.SUM RFACTOR 1 1.75161D-03 2.14123D-03 2.63561D-03 6.94644D-06 1.33188D+00 2.10035D+00 1.80608D-04 3.89129D-03 2 1.12004D-03 1.55988D-03 2.22823D-03 4.96502D-06 1.59462D+00 3.03738D+00 1.29090D-04 3.30067D-03 3 6.84979D-05 5.86940D-04 7.68421D-04 5.90471D-07 -7.23652D-01 2.83368D+00 1.53523D-05 1.14050D-03 4 -1.05511D-03 1.11539D-03 1.28998D-03 1.66406D-06 -1.18144D+00 1.50610D+00 4.32655D-05 1.91747D-03 5 -6.26578D-05 3.79318D-04 5.15703D-04 2.65949D-07 -6.72805D-01 2.83512D+00 6.91468D-06 7.69717D-04 6 -3.83193D-04 6.92798D-04 1.04768D-03 1.09762D-06 -1.11364D+00 2.90986D+00 2.85382D-05 1.56604D-03 7 -3.81379D-04 8.45497D-04 1.16903D-03 1.36663D-06 -9.12647D-01 2.46937D+00 3.55325D-05 1.74923D-03 8 -8.36242D-04 1.24705D-03 1.52515D-03 2.32609D-06 -1.09113D+00 1.93852D+00 6.04784D-05 2.28109D-03 9 -1.13098D-03 1.58089D-03 1.90333D-03 3.62265D-06 -1.15363D+00 2.02606D+00 9.41890D-05 2.84174D-03 10 -3.93343D-04 1.11987D-03 1.46359D-03 2.14208D-06 -1.06108D-01 2.28197D+00 5.56942D-05 2.17803D-03 11 -1.08829D-04 1.12664D-03 1.37094D-03 1.87949D-06 5.17432D-01 2.06773D+00 4.88667D-05 2.00692D-03 12 1.28878D-04 3.46454D-03 4.62493D-03 2.13899D-05 5.55083D-01 2.23854D+00 5.56139D-04 6.60251D-03 13 2.09828D-03 3.06966D-03 4.31598D-03 1.86277D-05 1.65711D+00 3.24631D+00 4.84321D-04 6.11457D-03 14 -1.94115D-03 4.02477D-03 5.32428D-03 2.83479D-05 -8.76764D-01 2.21768D+00 7.37046D-04 7.88197D-03 15 -3.55798D-03 3.55798D-03 3.98735D-03 1.58990D-05 -1.12553D+00 1.31914D+00 4.13373D-04 5.93074D-03 16 -1.60472D-03 2.09681D-03 2.72712D-03 7.43720D-06 -1.51115D+00 2.78968D+00 1.93367D-04 4.07904D-03 17 6.28828D-03 6.28828D-03 7.11176D-03 5.05771D-05 1.15577D+00 1.40530D+00 1.31500D-03 1.07800D-02 ***************************************************************************************************************************** 476 -3.73526D-12 2.05280D-03 3.35803D-03 1.12764D-05 6.95481D-01 4.33058D+00 4.39778D-03 4.54380D-03 ***************************************************************************************************************************** 1 CONCENTRATION MATRIX Q(NUMPH,NSPECIES) FREE M1 FREE M2 FREE L1 FREE L2 SOLN. 1 1.7657E-10 0.0000E-01 4.1361E-04 0.0000E-01 SOLN. 2 3.8020E-10 0.0000E-01 3.9825E-04 0.0000E-01 SOLN. 3 6.1573E-10 0.0000E-01 3.8292E-04 0.0000E-01 SOLN. 4 8.8895E-10 0.0000E-01 3.6762E-04 0.0000E-01 SOLN. 5 1.2945E-09 0.0000E-01 3.4854E-04 0.0000E-01 SOLN. 6 1.7876E-09 0.0000E-01 3.2953E-04 0.0000E-01 SOLN. 7 2.3911E-09 0.0000E-01 3.1060E-04 0.0000E-01 SOLN. 8 3.1352E-09 0.0000E-01 2.9175E-04 0.0000E-01 SOLN. 9 4.6071E-09 0.0000E-01 2.6368E-04 0.0000E-01 SOLN. 10 7.5806E-09 0.0000E-01 2.2673E-04 0.0000E-01 SOLN. 11 2.1261E-08 0.0000E-01 1.5587E-04 0.0000E-01 SOLN. 12 7.0757E-08 0.0000E-01 9.2945E-05 0.0000E-01 SOLN. 13 2.8079E-07 0.0000E-01 4.7606E-05 0.0000E-01 SOLN. 14 3.8259E-05 0.0000E-01 1.9263E-06 0.0000E-01 SOLN. 15 1.1485E-04 0.0000E-01 7.1802E-07 0.0000E-01 SOLN. 16 2.5442E-04 0.0000E-01 3.3674E-07 0.0000E-01 SOLN. 17 5.5845E-04 0.0000E-01 1.5628E-07 0.0000E-01 NSPECIES 1 2 SOLN. 1 3.5318E-07 7.5176E-06 SOLN. 2 7.3224E-07 1.5007E-05 SOLN. 3 1.1402E-06 2.2469E-05 SOLN. 4 1.5804E-06 2.9899E-05 SOLN. 5 2.1819E-06 3.9137E-05 SOLN. 6 2.8487E-06 4.8310E-05 SOLN. 7 3.5914E-06 5.7406E-05 SOLN. 8 4.4234E-06 6.6413E-05 SOLN. 9 5.8748E-06 7.9721E-05 SOLN. 10 8.3117E-06 9.6981E-05 SOLN. 11 1.6026E-05 1.2855E-04 SOLN. 12 3.1804E-05 1.5213E-04 SOLN. 13 6.4644E-05 1.5837E-04 SOLN. 14 3.5641E-04 3.5333E-05 SOLN. 15 3.9881E-04 1.4736E-05 SOLN. 16 4.1430E-04 7.1797E-06 SOLN. 17 4.2205E-04 3.3944E-06 MOLAR ABSORPTIVITIES OF INDIVIDUAL SPECIES CALCULATED BY PROGRAM USING MULTIPLE REGRESSION ALGORITHM. HEADING 1#REFERS TO THE SPECIES CU(1)SNZX(1) HEADING 2#REFERS TO THE SPECIES CU(1)SNZX(2) HEADING 3#REFERS TO THE SPECIES SNZX WAVELENGTH 1 2 3 380.00 8.1670D+03 1.8235D+04 4.7790D+03 390.00 8.6176D+03 1.8244D+04 5.2495D+03 400.00 9.5276D+03 1.8872D+04 5.7729D+03 410.00 1.0800D+04 2.0504D+04 6.2115D+03 420.00 1.2196D+04 2.3144D+04 6.6072D+03 430.00 1.3254D+04 2.6119D+04 7.0420D+03 440.00 1.3650D+04 2.8692D+04 7.3674D+03 450.00 1.3389D+04 3.0267D+04 7.8151D+03 460.00 1.2423D+04 3.0213D+04 8.6097D+03 470.00 1.1095D+04 2.8493D+04 9.6563D+03 480.00 9.7903D+03 2.5799D+04 1.0743D+04 490.00 8.4321D+03 2.2434D+04 1.1694D+04 500.00 6.9454D+03 1.8412D+04 1.2475D+04 510.00 5.3877D+03 1.3842D+04 1.2938D+04 520.00 3.9063D+03 9.2670D+03 1.2678D+04 530.00 2.6872D+03 5.4604D+03 1.1707D+04 540.00 1.7964D+03 2.6514D+03 1.0595D+04 550.00 1.1874D+03 8.3210D+02 9.4242D+03 560.00 7.8941D+02 -8.0099D+01 7.7795D+03 570.00 5.3086D+02 -2.6807D+02 5.5192D+03 580.00 3.6043D+02 -1.0357D+02 3.1931D+03 590.00 2.5941D+02 7.0501D+01 1.5726D+03 600.00 2.0428D+02 1.5251D+02 7.2425D+02 610.00 1.7677D+02 1.7575D+02 3.4294D+02 620.00 1.6416D+02 1.7001D+02 1.7851D+02 630.00 1.5890D+02 1.5830D+02 1.0280D+02 640.00 1.6056D+02 1.6021D+02 6.7711D+01 650.00 1.6146D+02 1.5647D+02 5.1868D+01 1Titrace SNAZOXU Jindøich Èapek STANDARD DEVN. OF CALCULATED MOLAR ABSORPTIVITIES WAVELENGTH 1 2 3 380.00 4.2884D+00 1.3193D+01 3.6965D+00 390.00 4.2334D+00 1.3024D+01 3.6491D+00 400.00 4.1824D+00 1.2867D+01 3.6052D+00 410.00 4.1966D+00 1.2911D+01 3.6174D+00 420.00 4.7204D+00 1.4522D+01 4.0689D+00 430.00 4.7714D+00 1.4679D+01 4.1129D+00 440.00 4.9344D+00 1.5181D+01 4.2534D+00 450.00 5.5344D+00 1.7027D+01 4.7705D+00 460.00 6.0398D+00 1.8582D+01 5.2062D+00 470.00 5.9759D+00 1.8385D+01 5.1511D+00 480.00 5.3930D+00 1.6592D+01 4.6487D+00 490.00 3.8217D+00 1.1758D+01 3.2942D+00 500.00 3.3201D+00 1.0214D+01 2.8619D+00 510.00 4.0511D+00 1.2463D+01 3.4920D+00 520.00 4.6877D+00 1.4422D+01 4.0407D+00 530.00 5.4921D+00 1.6897D+01 4.7341D+00 540.00 6.0718D+00 1.8680D+01 5.2338D+00 550.00 6.0353D+00 1.8568D+01 5.2023D+00 560.00 5.3402D+00 1.6429D+01 4.6032D+00 570.00 4.1299D+00 1.2706D+01 3.5599D+00 580.00 2.8002D+00 8.6148D+00 2.4137D+00 590.00 1.9166D+00 5.8966D+00 1.6521D+00 600.00 1.5597D+00 4.7984D+00 1.3444D+00 610.00 1.4291D+00 4.3967D+00 1.2319D+00 620.00 1.3391D+00 4.1198D+00 1.1543D+00 630.00 1.2738D+00 3.9190D+00 1.0980D+00 640.00 1.2140D+00 3.7350D+00 1.0465D+00 650.00 1.1421D+00 3.5138D+00 9.8450D-01 1Titrace SNAZOXU Jindøich Èapek 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 M IS USED TO REPRESENT THE SPECIES CU CHARACTER L IS USED TO REPRESENT THE SPECIES SNZX CHARACTER 1 IS USED TO REPRESENT THE SPECIES CU(1)SNZX(1) CHARACTER 2 IS USED TO REPRESENT THE SPECIES CU(1)SNZX(2) 1 COMPARISON SPECTRA NUMBER 1 RESIDUAL 380.00 *2 L S *-1.4126D-03 390.00 *2 L S * 3.6912D-04 400.00 * 2 L S * 1.2294D-03 410.00 * 2 L S * 2.5668D-03 420.00 * 2 L ET * 4.1985D-03 430.00 * 2 + + + + L ET + + + + + * 4.6136D-03 440.00 * 2 L S * 4.3159D-03 450.00 * 2 L ET * 4.4039D-03 460.00 * 2 L ET * 4.5357D-03 470.00 * 2 L ET * 3.8934D-03 480.00 * 2 L S * 3.9001D-03 490.00 * 2 L S * 2.0420D-03 500.00 * 2 L TE *-9.9555D-04 510.00 *2 L S *-1.9960D-03 520.00 *2 LS *-1.0507D-03 530.00 * + + + + + + + + + * 1.6219D-03 540.00 * S * 3.2850D-03 550.00 * S * 2.4195D-03 560.00 * S * 1.7406D-03 570.00 * S * 1.2319D-03 580.00 * S * 1.1743D-03 590.00 * S * 1.1091D-03 600.00 * S * 1.1542D-03 610.00 * S * 1.0591D-03 620.00 *S * 1.0836D-03 630.00 * + + + + + + + + + * 9.6540D-04 640.00 * * 7.9489D-04 650.00 * * 7.9194D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 1 = 2.6356D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 93.387 0.000 0.136 6.477 390.000 0.000 0.000 93.935 0.000 0.132 5.933 400.000 0.000 0.000 94.266 0.000 0.133 5.601 410.000 0.000 0.000 94.208 0.000 0.140 5.652 420.000 0.000 0.000 93.875 0.000 0.148 5.977 430.000 0.000 0.000 93.543 0.000 0.150 6.306 440.000 0.000 0.000 93.252 0.000 0.148 6.601 450.000 0.000 0.000 93.296 0.000 0.136 6.567 460.000 0.000 0.000 93.895 0.000 0.116 5.989 470.000 0.000 0.000 94.822 0.000 0.093 5.085 480.000 0.000 0.000 95.746 0.000 0.075 4.179 490.000 0.000 0.000 96.573 0.000 0.059 3.367 500.000 0.000 0.000 97.342 0.000 0.046 2.611 510.000 0.000 0.000 98.058 0.000 0.035 1.907 520.000 0.000 0.000 98.663 0.000 0.026 1.311 530.000 0.000 0.000 99.140 0.000 0.019 0.840 540.000 0.000 0.000 99.533 0.000 0.014 0.453 550.000 0.000 0.000 99.829 0.000 0.011 0.160 560.000 0.000 0.000 100.010 0.000 0.009 -0.019 570.000 0.000 0.000 100.080 0.000 0.008 -0.088 580.000 0.000 0.000 100.049 0.000 0.010 -0.059 590.000 0.000 0.000 99.905 0.000 0.014 0.081 600.000 0.000 0.000 99.595 0.000 0.024 0.381 610.000 0.000 0.000 99.034 0.000 0.044 0.922 620.000 0.000 0.000 98.223 0.000 0.077 1.700 630.000 0.000 0.000 97.153 0.000 0.128 2.719 640.000 0.000 0.000 95.691 0.000 0.194 4.115 650.000 0.000 0.000 94.564 0.000 0.251 5.185 1 COMPARISON SPECTRA NUMBER 2 RESIDUAL 380.00 * 2 L S * 1.6231D-03 390.00 * 2 L S *-1.3929D-03 400.00 * 2 L S *-9.2471D-04 410.00 * 2 L S * 2.9514D-04 420.00 * 2 L S * 2.1435D-03 430.00 * 2 + + + + S + + + + + * 3.0277D-03 440.00 * 2 L ET * 3.7852D-03 450.00 * 2 L S * 4.4283D-03 460.00 * 2 L S * 4.5916D-03 470.00 * 2 L ET * 4.3161D-03 480.00 * 2 L S * 4.4235D-03 490.00 * 2 L S * 2.6825D-03 500.00 * 2 L S * 1.9498D-04 510.00 * 2 L S *-1.5078D-03 520.00 * 2 L S *-1.5691D-03 530.00 *2 + + + + + + LS + + + *-3.7815D-04 540.00 * S *-2.6877D-04 550.00 * S *-1.1635D-04 560.00 * S * 2.3618D-05 570.00 * S * 4.9042D-04 580.00 * S * 9.3738D-04 590.00 * S * 9.5090D-04 600.00 * S * 8.9327D-04 610.00 **T * 7.9007D-04 620.00 *S * 6.0518D-04 630.00 * + + + + + + + + + * 4.9946D-04 640.00 * * 4.3863D-04 650.00 * * 3.7837D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 2 = 2.2282D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 87.189 0.000 0.274 12.537 390.000 0.000 0.000 88.185 0.000 0.266 11.549 400.000 0.000 0.000 88.793 0.000 0.269 10.938 410.000 0.000 0.000 88.685 0.000 0.284 11.032 420.000 0.000 0.000 88.075 0.000 0.299 11.626 430.000 0.000 0.000 87.472 0.000 0.303 12.226 440.000 0.000 0.000 86.944 0.000 0.296 12.759 450.000 0.000 0.000 87.025 0.000 0.274 12.701 460.000 0.000 0.000 88.114 0.000 0.234 11.652 470.000 0.000 0.000 89.823 0.000 0.190 9.988 480.000 0.000 0.000 91.561 0.000 0.153 8.286 490.000 0.000 0.000 93.143 0.000 0.123 6.733 500.000 0.000 0.000 94.639 0.000 0.097 5.264 510.000 0.000 0.000 96.054 0.000 0.074 3.873 520.000 0.000 0.000 97.266 0.000 0.055 2.679 530.000 0.000 0.000 98.232 0.000 0.041 1.727 540.000 0.000 0.000 99.035 0.000 0.031 0.934 550.000 0.000 0.000 99.645 0.000 0.023 0.332 560.000 0.000 0.000 100.020 0.000 0.019 -0.039 570.000 0.000 0.000 100.166 0.000 0.018 -0.183 580.000 0.000 0.000 100.102 0.000 0.021 -0.122 590.000 0.000 0.000 99.801 0.000 0.030 0.169 600.000 0.000 0.000 99.162 0.000 0.051 0.787 610.000 0.000 0.000 98.014 0.000 0.093 1.893 620.000 0.000 0.000 96.378 0.000 0.163 3.459 630.000 0.000 0.000 94.262 0.000 0.268 5.470 640.000 0.000 0.000 91.448 0.000 0.399 8.154 650.000 0.000 0.000 89.333 0.000 0.511 10.155 1 COMPARISON SPECTRA NUMBER 3 RESIDUAL 380.00 * 2 L S *-1.8969D-03 390.00 * 2 L S *-1.0786D-03 400.00 * 2 L S *-8.9790D-04 410.00 * 2 L S *-1.9492D-04 420.00 * 2 L S * 4.6555D-04 430.00 * 2 + + + L+ S + + + + + * 7.1070D-04 440.00 * 2 L S * 7.1333D-04 450.00 * 2 L S * 9.0368D-04 460.00 * 2 L S * 7.9732D-04 470.00 * 2 L S * 6.9628D-04 480.00 * 2 L S * 1.2175D-03 490.00 * 2 L S * 2.0969D-04 500.00 * 2 L S *-1.0100D-03 510.00 * 2 L S *-1.4963D-03 520.00 * 2 L S *-6.4880D-04 530.00 *2 + + + + + + LS + + + * 7.6946D-04 540.00 * LS * 4.2969D-04 550.00 * S * 4.0029D-04 560.00 * S * 2.5315D-04 570.00 * S * 2.8295D-04 580.00 * S * 3.2019D-04 590.00 * S * 2.0224D-04 600.00 * S * 2.3652D-04 610.00 *S * 2.2297D-04 620.00 *S * 1.2772D-04 630.00 * + + + + + + + + + * 1.3412D-04 640.00 * * 8.2754D-05 650.00 * *-3.4860D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 3 = 7.6842D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 81.368 0.000 0.414 18.218 390.000 0.000 0.000 82.726 0.000 0.404 16.870 400.000 0.000 0.000 83.561 0.000 0.411 16.029 410.000 0.000 0.000 83.412 0.000 0.432 16.157 420.000 0.000 0.000 82.574 0.000 0.454 16.972 430.000 0.000 0.000 81.750 0.000 0.458 17.792 440.000 0.000 0.000 81.035 0.000 0.447 18.518 450.000 0.000 0.000 81.145 0.000 0.414 18.441 460.000 0.000 0.000 82.630 0.000 0.355 17.015 470.000 0.000 0.000 84.993 0.000 0.291 14.716 480.000 0.000 0.000 87.441 0.000 0.237 12.321 490.000 0.000 0.000 89.709 0.000 0.193 10.099 500.000 0.000 0.000 91.889 0.000 0.152 7.958 510.000 0.000 0.000 93.983 0.000 0.117 5.900 520.000 0.000 0.000 95.803 0.000 0.088 4.109 530.000 0.000 0.000 97.271 0.000 0.066 2.662 540.000 0.000 0.000 98.504 0.000 0.050 1.446 550.000 0.000 0.000 99.447 0.000 0.037 0.515 560.000 0.000 0.000 100.030 0.000 0.030 -0.060 570.000 0.000 0.000 100.257 0.000 0.029 -0.286 580.000 0.000 0.000 100.157 0.000 0.034 -0.191 590.000 0.000 0.000 99.689 0.000 0.049 0.262 600.000 0.000 0.000 98.698 0.000 0.083 1.220 610.000 0.000 0.000 96.936 0.000 0.149 2.915 620.000 0.000 0.000 94.462 0.000 0.259 5.279 630.000 0.000 0.000 91.327 0.000 0.420 8.252 640.000 0.000 0.000 87.268 0.000 0.616 12.116 650.000 0.000 0.000 84.297 0.000 0.781 14.922 1 COMPARISON SPECTRA NUMBER 4 RESIDUAL 380.00 * 2 L S *-2.0371D-03 390.00 * 2 L S *-1.5922D-03 400.00 * 2 L S *-1.6939D-03 410.00 * 2 L S *-1.3073D-03 420.00 * 2 L S *-1.4402D-03 430.00 * +2 + + L + S+ + + + + *-1.5435D-03 440.00 * 2 L S *-1.8076D-03 450.00 * 2 L S *-1.9788D-03 460.00 * 2 L S *-1.9555D-03 470.00 * 2 L S *-1.5730D-03 480.00 * 2 L S *-1.2220D-03 490.00 * 2 L S *-1.2778D-03 500.00 * 2 L S *-1.4085D-03 510.00 * 2 L S *-1.0561D-03 520.00 * 2 L S *-2.8171D-04 530.00 * 2 + + + + + + L S + + + * 5.7415D-04 540.00 *2 LS * 9.0364D-05 550.00 * S * 1.7940D-04 560.00 * S *-2.6208D-04 570.00 * S *-4.8417D-04 580.00 * S *-6.7363D-04 590.00 * S *-8.3518D-04 600.00 * *E *-9.1528D-04 610.00 *S *-9.4195D-04 620.00 *S *-9.4863D-04 630.00 * + + + + + + + + + *-1.0306D-03 640.00 * *-1.0727D-03 650.00 * *-1.0477D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 4 = 1.2900D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 75.891 0.000 0.558 23.551 390.000 0.000 0.000 77.537 0.000 0.547 21.916 400.000 0.000 0.000 78.557 0.000 0.557 20.886 410.000 0.000 0.000 78.373 0.000 0.586 21.041 420.000 0.000 0.000 77.350 0.000 0.614 22.036 430.000 0.000 0.000 76.351 0.000 0.618 23.032 440.000 0.000 0.000 75.489 0.000 0.601 23.910 450.000 0.000 0.000 75.623 0.000 0.557 23.820 460.000 0.000 0.000 77.423 0.000 0.480 22.097 470.000 0.000 0.000 80.326 0.000 0.397 19.277 480.000 0.000 0.000 83.387 0.000 0.327 16.286 490.000 0.000 0.000 86.272 0.000 0.267 13.461 500.000 0.000 0.000 89.092 0.000 0.213 10.695 510.000 0.000 0.000 91.844 0.000 0.164 7.992 520.000 0.000 0.000 94.271 0.000 0.125 5.604 530.000 0.000 0.000 96.254 0.000 0.095 3.651 540.000 0.000 0.000 97.935 0.000 0.071 1.993 550.000 0.000 0.000 99.234 0.000 0.054 0.713 560.000 0.000 0.000 100.040 0.000 0.044 -0.084 570.000 0.000 0.000 100.355 0.000 0.041 -0.396 580.000 0.000 0.000 100.216 0.000 0.049 -0.264 590.000 0.000 0.000 99.566 0.000 0.071 0.363 600.000 0.000 0.000 98.199 0.000 0.119 1.682 610.000 0.000 0.000 95.795 0.000 0.212 3.993 620.000 0.000 0.000 92.472 0.000 0.366 7.163 630.000 0.000 0.000 88.348 0.000 0.587 11.065 640.000 0.000 0.000 83.151 0.000 0.848 16.001 650.000 0.000 0.000 79.445 0.000 1.063 19.492 1 COMPARISON SPECTRA NUMBER 5 RESIDUAL 380.00 * 2 L S *-6.1992D-05 390.00 * 2 L S *-2.4895D-05 400.00 * 2 L S *-3.4667D-04 410.00 * 2 L S *-2.7936D-04 420.00 * 2 L TE *-7.1165D-04 430.00 * + 2 + + L + + + + + + *-7.8963D-04 440.00 * 2 L S *-7.3000D-04 450.00 * 2 L S *-1.1420D-03 460.00 * 2 L S *-1.0336D-03 470.00 * 2 L S *-3.0883D-04 480.00 * 2 L S *-4.4778D-04 490.00 * 2 L S *-3.1118D-04 500.00 * 2 L S * 3.7552D-04 510.00 * 2 L S * 8.3396D-04 520.00 * 2 L S * 9.4376D-04 530.00 * 2 + + + + + L+ S + + + * 4.6214D-04 540.00 *2 L S * 3.1260D-05 550.00 * LS * 1.4399D-04 560.00 * S * 9.9241D-05 570.00 * S * 3.4070D-04 580.00 * S * 2.1812D-04 590.00 * *T * 1.8448D-04 600.00 * S * 1.5223D-04 610.00 *S * 1.0516D-04 620.00 *T * 1.0759D-04 630.00 * + + + + + + + + + * 8.9592D-05 640.00 * * 1.8372D-04 650.00 * * 1.6178D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 5 = 5.1570D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 69.486 0.000 0.743 29.771 390.000 0.000 0.000 71.403 0.000 0.734 27.864 400.000 0.000 0.000 72.601 0.000 0.750 26.649 410.000 0.000 0.000 72.383 0.000 0.788 26.829 420.000 0.000 0.000 71.180 0.000 0.822 27.997 430.000 0.000 0.000 70.015 0.000 0.825 29.160 440.000 0.000 0.000 69.018 0.000 0.800 30.181 450.000 0.000 0.000 69.175 0.000 0.742 30.083 460.000 0.000 0.000 71.272 0.000 0.644 28.084 470.000 0.000 0.000 74.709 0.000 0.537 24.753 480.000 0.000 0.000 78.410 0.000 0.447 21.143 490.000 0.000 0.000 81.972 0.000 0.370 17.658 500.000 0.000 0.000 85.527 0.000 0.298 14.174 510.000 0.000 0.000 89.068 0.000 0.232 10.700 520.000 0.000 0.000 92.251 0.000 0.178 7.571 530.000 0.000 0.000 94.894 0.000 0.136 4.970 540.000 0.000 0.000 97.167 0.000 0.103 2.730 550.000 0.000 0.000 98.941 0.000 0.078 0.981 560.000 0.000 0.000 100.052 0.000 0.064 -0.116 570.000 0.000 0.000 100.488 0.000 0.061 -0.548 580.000 0.000 0.000 100.294 0.000 0.071 -0.365 590.000 0.000 0.000 99.397 0.000 0.103 0.500 600.000 0.000 0.000 97.522 0.000 0.172 2.306 610.000 0.000 0.000 94.271 0.000 0.304 5.425 620.000 0.000 0.000 89.872 0.000 0.517 9.611 630.000 0.000 0.000 84.561 0.000 0.818 14.621 640.000 0.000 0.000 78.093 0.000 1.159 20.748 650.000 0.000 0.000 73.625 0.000 1.435 24.940 1 COMPARISON SPECTRA NUMBER 6 RESIDUAL 380.00 * 2 L S * 1.4467D-04 390.00 * 2 L S *-1.1430D-04 400.00 * 2 L S *-6.4569D-04 410.00 * 2 L S *-9.9669D-04 420.00 * 2 L S *-1.6394D-03 430.00 * + 2 + + L + + S + + + + *-1.8112D-03 440.00 * 2 L TE *-2.1518D-03 450.00 * 2 L S *-2.1226D-03 460.00 * 2 L TE *-1.9305D-03 470.00 * 2 L S *-7.4484D-04 480.00 * 2 L TE *-1.3417D-03 490.00 * 2 L S *-4.7431D-04 500.00 * 2 L S * 7.7264D-04 510.00 * 2 L S * 1.2821D-03 520.00 * 2 L S * 1.7640D-03 530.00 * 2 + + + + + L S+ + + + *-2.3416D-04 540.00 *2 L S *-4.0169D-04 550.00 * S *-2.6478D-04 560.00 * S * 7.2566D-05 570.00 * S * 1.4738D-04 580.00 * S *-4.2773D-05 590.00 * S * 2.6939D-05 600.00 * S *-7.0206D-05 610.00 *S *-4.3277D-05 620.00 * *-3.3958D-05 630.00 * + + + + + + + + + * 1.1095D-05 640.00 * * 4.1006D-05 650.00 * * 7.2032D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 6 = 1.0477D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 63.526 0.000 0.938 35.535 390.000 0.000 0.000 65.631 0.000 0.931 33.438 400.000 0.000 0.000 66.957 0.000 0.955 32.088 410.000 0.000 0.000 66.713 0.000 1.003 32.284 420.000 0.000 0.000 65.382 0.000 1.043 33.575 430.000 0.000 0.000 64.102 0.000 1.043 34.855 440.000 0.000 0.000 63.014 0.000 1.009 35.976 450.000 0.000 0.000 63.188 0.000 0.936 35.876 460.000 0.000 0.000 65.491 0.000 0.817 33.692 470.000 0.000 0.000 69.323 0.000 0.689 29.988 480.000 0.000 0.000 73.534 0.000 0.579 25.887 490.000 0.000 0.000 77.671 0.000 0.484 21.844 500.000 0.000 0.000 81.887 0.000 0.394 17.718 510.000 0.000 0.000 86.174 0.000 0.310 13.516 520.000 0.000 0.000 90.105 0.000 0.240 9.655 530.000 0.000 0.000 93.426 0.000 0.185 6.389 540.000 0.000 0.000 96.325 0.000 0.141 3.534 550.000 0.000 0.000 98.616 0.000 0.107 1.276 560.000 0.000 0.000 100.063 0.000 0.088 -0.151 570.000 0.000 0.000 100.633 0.000 0.084 -0.717 580.000 0.000 0.000 100.379 0.000 0.098 -0.477 590.000 0.000 0.000 99.207 0.000 0.141 0.652 600.000 0.000 0.000 96.776 0.000 0.236 2.988 610.000 0.000 0.000 92.628 0.000 0.413 6.959 620.000 0.000 0.000 87.141 0.000 0.693 12.166 630.000 0.000 0.000 80.703 0.000 1.078 18.219 640.000 0.000 0.000 73.133 0.000 1.499 25.368 650.000 0.000 0.000 68.066 0.000 1.832 30.102 1 COMPARISON SPECTRA NUMBER 7 RESIDUAL 380.00 * 2 L S * 1.2715D-03 390.00 * 2 L S * 7.3027D-04 400.00 * 2 L S * 2.0138D-04 410.00 * 2 L S *-7.6675D-04 420.00 * 2 L S *-1.5327D-03 430.00 * + +2 +L + + S + + + + *-1.9207D-03 440.00 * 2 L TE *-2.1894D-03 450.00 * 2 L S *-2.3398D-03 460.00 * 2 L S *-1.8659D-03 470.00 * 2 L S *-1.0976D-03 480.00 * 2 L S *-1.9149D-03 490.00 * 2 L S *-7.7216D-04 500.00 * 2 L S * 6.8508D-04 510.00 * 2 L S * 1.6980D-03 520.00 * 2 L ET * 1.6948D-03 530.00 * 2 + + + + + L S + + + + *-5.9563D-04 540.00 * 2 L S *-6.8766D-04 550.00 * LS *-5.2599D-04 560.00 * S *-2.2361D-04 570.00 * S *-1.5062D-04 580.00 * S *-1.4849D-04 590.00 * S *-1.0402D-04 600.00 * S *-1.8094D-04 610.00 *S *-8.6528D-05 620.00 * *-7.2902D-05 630.00 * + + + + + + + + + * 3.4155D-05 640.00 * * 9.9315D-05 650.00 * * 8.3135D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 7 = 1.1690D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 57.971 0.000 1.146 40.883 390.000 0.000 0.000 60.193 0.000 1.143 38.664 400.000 0.000 0.000 61.604 0.000 1.176 37.221 410.000 0.000 0.000 61.342 0.000 1.233 37.425 420.000 0.000 0.000 59.925 0.000 1.279 38.796 430.000 0.000 0.000 58.572 0.000 1.275 40.153 440.000 0.000 0.000 57.431 0.000 1.230 41.338 450.000 0.000 0.000 57.616 0.000 1.141 41.242 460.000 0.000 0.000 60.050 0.000 1.002 38.948 470.000 0.000 0.000 64.158 0.000 0.852 34.990 480.000 0.000 0.000 68.758 0.000 0.725 30.517 490.000 0.000 0.000 73.372 0.000 0.612 26.016 500.000 0.000 0.000 78.172 0.000 0.503 21.325 510.000 0.000 0.000 83.156 0.000 0.400 16.443 520.000 0.000 0.000 87.823 0.000 0.313 11.864 530.000 0.000 0.000 91.839 0.000 0.244 7.917 540.000 0.000 0.000 95.401 0.000 0.187 4.412 550.000 0.000 0.000 98.253 0.000 0.143 1.603 560.000 0.000 0.000 100.073 0.000 0.117 -0.190 570.000 0.000 0.000 100.793 0.000 0.112 -0.905 580.000 0.000 0.000 100.471 0.000 0.131 -0.602 590.000 0.000 0.000 98.991 0.000 0.189 0.820 600.000 0.000 0.000 95.953 0.000 0.313 3.735 610.000 0.000 0.000 90.853 0.000 0.542 8.605 620.000 0.000 0.000 84.270 0.000 0.896 14.833 630.000 0.000 0.000 76.776 0.000 1.372 21.851 640.000 0.000 0.000 68.271 0.000 1.872 29.857 650.000 0.000 0.000 62.752 0.000 2.259 34.989 1 COMPARISON SPECTRA NUMBER 8 RESIDUAL 380.00 * 2 L S * 1.8048D-03 390.00 * 2 L S * 1.0974D-03 400.00 * 2 L S * 7.8522D-04 410.00 * 2 L S *-4.9869D-04 420.00 * 2 L S *-1.6029D-03 430.00 * + + 2 L+ + + TE + + + + *-2.2333D-03 440.00 * 2 L S *-2.4629D-03 450.00 * 2 L S *-2.5175D-03 460.00 * 2 L S *-1.6636D-03 470.00 * 2 L S *-2.4872D-03 480.00 * 2 L S *-2.8812D-03 490.00 * 2 L S *-1.5107D-03 500.00 * 2 L S * 2.1548D-04 510.00 * 2 L S * 1.4933D-03 520.00 * 2 L S * 3.5516D-04 530.00 * 2 + + + + L+ S + + + + *-1.4989D-03 540.00 * 2 L S *-1.7012D-03 550.00 * LS *-1.7141D-03 560.00 * *E *-1.0667D-03 570.00 * S *-1.1368D-03 580.00 * S *-9.8947D-04 590.00 * S *-8.0381D-04 600.00 * S *-6.7794D-04 610.00 *S *-5.2369D-04 620.00 * *-4.0879D-04 630.00 * + + + + + + + + + *-3.4096D-04 640.00 * *-2.4118D-04 650.00 * *-2.0476D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 8 = 1.5252D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 52.784 0.000 1.368 45.848 390.000 0.000 0.000 55.066 0.000 1.371 43.564 400.000 0.000 0.000 56.523 0.000 1.414 42.062 410.000 0.000 0.000 56.249 0.000 1.483 42.268 420.000 0.000 0.000 54.783 0.000 1.533 43.684 430.000 0.000 0.000 53.394 0.000 1.524 45.082 440.000 0.000 0.000 52.230 0.000 1.467 46.303 450.000 0.000 0.000 52.422 0.000 1.362 46.216 460.000 0.000 0.000 54.924 0.000 1.202 43.875 470.000 0.000 0.000 59.202 0.000 1.031 39.766 480.000 0.000 0.000 64.083 0.000 0.885 35.031 490.000 0.000 0.000 69.078 0.000 0.755 30.167 500.000 0.000 0.000 74.381 0.000 0.628 24.991 510.000 0.000 0.000 80.009 0.000 0.505 19.486 520.000 0.000 0.000 85.393 0.000 0.399 14.208 530.000 0.000 0.000 90.118 0.000 0.314 9.569 540.000 0.000 0.000 94.381 0.000 0.243 5.376 550.000 0.000 0.000 97.846 0.000 0.187 1.967 560.000 0.000 0.000 100.081 0.000 0.154 -0.235 570.000 0.000 0.000 100.969 0.000 0.147 -1.116 580.000 0.000 0.000 100.570 0.000 0.172 -0.743 590.000 0.000 0.000 98.745 0.000 0.247 1.008 600.000 0.000 0.000 95.038 0.000 0.406 4.556 610.000 0.000 0.000 88.930 0.000 0.695 10.375 620.000 0.000 0.000 81.252 0.000 1.133 17.615 630.000 0.000 0.000 72.782 0.000 1.706 25.513 640.000 0.000 0.000 63.509 0.000 2.283 34.208 650.000 0.000 0.000 57.673 0.000 2.722 39.605 1 COMPARISON SPECTRA NUMBER 9 RESIDUAL 380.00 * L 2 ET * 1.9410D-03 390.00 * L2 S * 1.0711D-03 400.00 * 2L S * 6.6652D-04 410.00 * * S *-9.8793D-04 420.00 *1 L2 S *-2.3338D-03 430.00 *1 + + L + + + S + + + + *-3.1378D-03 440.00 *1 L 2 S *-2.9834D-03 450.00 *1 L 2 S *-2.2502D-03 460.00 *1 L 2 TE *-2.5312D-03 470.00 * 2 L TE *-3.6843D-03 480.00 * 2 L TE *-3.4932D-03 490.00 * 2 L S *-1.7615D-03 500.00 * 2 L S * 6.0217D-04 510.00 * 2 L ET * 2.0179D-03 520.00 * 2 L S *-3.5824D-04 530.00 * 2 + + + + L +S + + + + *-1.5925D-03 540.00 * 2 L S *-1.9776D-03 550.00 * LS *-1.7508D-03 560.00 * S *-1.2816D-03 570.00 * SL *-1.2606D-03 580.00 * S *-1.3031D-03 590.00 * S *-1.0823D-03 600.00 * *E *-9.4207D-04 610.00 *S *-9.1554D-04 620.00 * *-7.0566D-04 630.00 * + + + + + + + + + *-6.4946D-04 640.00 * *-5.4917D-04 650.00 * *-4.3432D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 9 = 1.9033D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 45.627 0.000 1.737 52.636 390.000 0.000 0.000 47.909 0.000 1.752 50.338 400.000 0.000 0.000 49.380 0.000 1.816 48.804 410.000 0.000 0.000 49.098 0.000 1.902 49.000 420.000 0.000 0.000 47.615 0.000 1.958 50.426 430.000 0.000 0.000 46.226 0.000 1.938 51.836 440.000 0.000 0.000 45.072 0.000 1.860 53.068 450.000 0.000 0.000 45.268 0.000 1.728 53.004 460.000 0.000 0.000 47.776 0.000 1.536 50.688 470.000 0.000 0.000 52.146 0.000 1.335 46.520 480.000 0.000 0.000 57.263 0.000 1.163 41.574 490.000 0.000 0.000 62.654 0.000 1.007 36.340 500.000 0.000 0.000 68.557 0.000 0.850 30.592 510.000 0.000 0.000 75.033 0.000 0.696 24.270 520.000 0.000 0.000 81.443 0.000 0.559 17.998 530.000 0.000 0.000 87.250 0.000 0.446 12.304 540.000 0.000 0.000 92.641 0.000 0.350 7.009 550.000 0.000 0.000 97.134 0.000 0.273 2.593 560.000 0.000 0.000 100.085 0.000 0.226 -0.312 570.000 0.000 0.000 101.270 0.000 0.217 -1.487 580.000 0.000 0.000 100.735 0.000 0.253 -0.988 590.000 0.000 0.000 98.306 0.000 0.361 1.332 600.000 0.000 0.000 93.462 0.000 0.587 5.950 610.000 0.000 0.000 85.732 0.000 0.985 13.283 620.000 0.000 0.000 76.428 0.000 1.566 22.006 630.000 0.000 0.000 66.667 0.000 2.296 31.037 640.000 0.000 0.000 56.555 0.000 2.988 40.457 650.000 0.000 0.000 50.469 0.000 3.500 46.031 1 COMPARISON SPECTRA NUMBER 10 RESIDUAL 380.00 * L 2 S *-2.1261D-04 390.00 *1 L 2 ET * 3.1638D-03 400.00 *1 L 2 S * 2.3144D-03 410.00 *1 L 2 S * 9.4324D-04 420.00 *1 L 2 S *-5.0234D-04 430.00 *1 + + L + 2 + + +S + + + *-1.0102D-03 440.00 *1 L 2 S * 3.4618D-04 450.00 *1 L 2 S * 1.6093D-04 460.00 *1 L 2 S *-1.4842D-03 470.00 *1 L 2 S *-2.0150D-03 480.00 *1 L2 TE *-1.9158D-03 490.00 *1 2 L S *-4.9528D-04 500.00 * 2 L S * 1.9933D-03 510.00 * 2 L S * 1.1508D-03 520.00 * 2 L S *-6.7647D-04 530.00 * 2 + + + L + S + + + + + *-1.9976D-03 540.00 * 2 L TE *-2.4817D-03 550.00 *2 LS *-1.9961D-03 560.00 * S *-1.9013D-03 570.00 * SL *-1.4073D-03 580.00 * S *-1.1491D-03 590.00 * S *-7.2350D-04 600.00 * S *-5.2204D-04 610.00 *S *-3.3910D-04 620.00 * *-2.5170D-04 630.00 * + + + + + + + + + *-8.4034D-05 640.00 * *-1.9644D-05 650.00 * * 9.8791D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 10 = 1.4636D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 37.109 0.000 2.325 60.566 390.000 0.000 0.000 39.266 0.000 2.363 58.371 400.000 0.000 0.000 40.670 0.000 2.461 56.869 410.000 0.000 0.000 40.392 0.000 2.575 57.033 420.000 0.000 0.000 38.971 0.000 2.637 58.392 430.000 0.000 0.000 37.657 0.000 2.598 59.744 440.000 0.000 0.000 36.580 0.000 2.484 60.936 450.000 0.000 0.000 36.773 0.000 2.310 60.918 460.000 0.000 0.000 39.155 0.000 2.071 58.774 470.000 0.000 0.000 43.397 0.000 1.828 54.775 480.000 0.000 0.000 48.530 0.000 1.621 49.849 490.000 0.000 0.000 54.141 0.000 1.431 44.428 500.000 0.000 0.000 60.542 0.000 1.236 38.222 510.000 0.000 0.000 67.893 0.000 1.036 31.070 520.000 0.000 0.000 75.532 0.000 0.853 23.615 530.000 0.000 0.000 82.786 0.000 0.697 16.517 540.000 0.000 0.000 89.827 0.000 0.558 9.615 550.000 0.000 0.000 95.934 0.000 0.443 3.623 560.000 0.000 0.000 100.068 0.000 0.372 -0.441 570.000 0.000 0.000 101.755 0.000 0.359 -2.114 580.000 0.000 0.000 100.983 0.000 0.418 -1.401 590.000 0.000 0.000 97.540 0.000 0.590 1.870 600.000 0.000 0.000 90.875 0.000 0.940 8.185 610.000 0.000 0.000 80.769 0.000 1.526 17.705 620.000 0.000 0.000 69.392 0.000 2.339 28.268 630.000 0.000 0.000 58.297 0.000 3.303 38.399 640.000 0.000 0.000 47.641 0.000 4.142 48.217 650.000 0.000 0.000 41.589 0.000 4.746 53.665 1 COMPARISON SPECTRA NUMBER 11 RESIDUAL 380.00 *1 L 2 S * 2.9475D-03 390.00 * 1 L 2 S * 1.9223D-03 400.00 * 1 L 2 S * 2.3454D-03 410.00 * 1 L 2 S * 1.6687D-03 420.00 * 1 L 2 S * 6.0696D-04 430.00 * 1 + L + + + 2 + + S + + + * 1.8125D-03 440.00 * 1 L 2 S * 1.7908D-03 450.00 * 1 L 2 S * 3.7337D-04 460.00 * 1 L 2 S *-9.3095D-04 470.00 * 1 L 2 S *-7.2678D-04 480.00 * 1 L 2 S *-3.1456D-04 490.00 *1 L 2 S *-4.0537D-05 500.00 *1 L 2 S * 7.8190D-04 510.00 *1 2 L S *-4.0507D-04 520.00 * 2 L S *-1.1540D-03 530.00 * + + L + S + + + + + + *-1.5001D-03 540.00 * 2 L S *-1.7160D-03 550.00 *2 L S *-1.7020D-03 560.00 * S *-1.5423D-03 570.00 * S *-1.6058D-03 580.00 * S *-1.1456D-03 590.00 * S *-1.0496D-03 600.00 **E *-8.1785D-04 610.00 *S *-6.8186D-04 620.00 * *-6.4267D-04 630.00 * + + + + + + + + + *-4.9402D-04 640.00 * *-4.2284D-04 650.00 * *-4.0414D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 11 = 1.3709D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 23.134 0.000 4.065 72.801 390.000 0.000 0.000 24.783 0.000 4.183 71.034 400.000 0.000 0.000 25.868 0.000 4.390 69.743 410.000 0.000 0.000 25.633 0.000 4.582 69.785 420.000 0.000 0.000 24.517 0.000 4.653 70.830 430.000 0.000 0.000 23.515 0.000 4.550 71.934 440.000 0.000 0.000 22.715 0.000 4.327 72.958 450.000 0.000 0.000 22.882 0.000 4.031 73.088 460.000 0.000 0.000 24.737 0.000 3.670 71.593 470.000 0.000 0.000 28.155 0.000 3.326 68.519 480.000 0.000 0.000 32.528 0.000 3.048 64.424 490.000 0.000 0.000 37.646 0.000 2.791 59.563 500.000 0.000 0.000 43.965 0.000 2.517 53.518 510.000 0.000 0.000 51.943 0.000 2.224 45.833 520.000 0.000 0.000 61.180 0.000 1.938 36.882 530.000 0.000 0.000 71.008 0.000 1.676 27.316 540.000 0.000 0.000 81.711 0.000 1.424 16.864 550.000 0.000 0.000 92.100 0.000 1.193 6.707 560.000 0.000 0.000 99.806 0.000 1.041 -0.848 570.000 0.000 0.000 103.111 0.000 1.020 -4.130 580.000 0.000 0.000 101.538 0.000 1.178 -2.716 590.000 0.000 0.000 94.882 0.000 1.609 3.508 600.000 0.000 0.000 83.148 0.000 2.411 14.441 610.000 0.000 0.000 67.766 0.000 3.592 28.642 620.000 0.000 0.000 53.191 0.000 5.029 41.780 630.000 0.000 0.000 41.170 0.000 6.543 52.287 640.000 0.000 0.000 31.296 0.000 7.630 61.073 650.000 0.000 0.000 26.260 0.000 8.405 65.335 1 COMPARISON SPECTRA NUMBER 12 RESIDUAL 380.00 * 1 L 2 S *-6.2687D-03 390.00 * 1 L 2 S *-5.1083D-03 400.00 * 1 L 2 TE *-1.9321D-03 410.00 * 1 L 2 S *-1.2792D-03 420.00 * 1 L 2 S *-1.0889D-03 430.00 * 1 L+ + + + + 2 + + S + + *-2.0096D-03 440.00 * 1 L 2 S *-4.7404D-03 450.00 * 1 L 2 TE *-5.9979D-03 460.00 * 1 L 2 S *-5.8693D-03 470.00 * 1 L 2 S *-5.4826D-03 480.00 * 1 L 2 S *-3.4645D-03 490.00 * 1 L 2 S *-1.9823D-03 500.00 * 1 L 2 S *-1.2034D-03 510.00 * 1 L 2 S * 1.3443D-03 520.00 *1 L 2 S * 4.6467D-03 530.00 *1 + 2 L + ET+ + + + + + + * 7.6316D-03 540.00 * 2 L S * 8.8651D-03 550.00 *2 L ET * 8.7766D-03 560.00 * S * 7.5265D-03 570.00 * E* * 5.6390D-03 580.00 * S * 3.3142D-03 590.00 * S * 1.5975D-03 600.00 *S * 7.0881D-04 610.00 * * 2.1805D-04 620.00 * * 3.9655D-05 630.00 * + + + + + + + + + *-3.9527D-05 640.00 * *-1.1705D-04 650.00 * *-1.1563D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 12 = 4.6249D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 12.771 0.000 7.468 79.760 390.000 0.000 0.000 13.793 0.000 7.748 78.459 400.000 0.000 0.000 14.461 0.000 8.167 77.372 410.000 0.000 0.000 14.290 0.000 8.502 77.208 420.000 0.000 0.000 13.578 0.000 8.576 77.846 430.000 0.000 0.000 12.962 0.000 8.348 78.690 440.000 0.000 0.000 12.487 0.000 7.917 79.596 450.000 0.000 0.000 12.618 0.000 7.397 79.985 460.000 0.000 0.000 13.817 0.000 6.822 79.361 470.000 0.000 0.000 16.070 0.000 6.318 77.612 480.000 0.000 0.000 19.076 0.000 5.948 74.976 490.000 0.000 0.000 22.796 0.000 5.625 71.579 500.000 0.000 0.000 27.730 0.000 5.283 66.987 510.000 0.000 0.000 34.559 0.000 4.925 60.516 520.000 0.000 0.000 43.445 0.000 4.580 51.975 530.000 0.000 0.000 54.289 0.000 4.264 41.446 540.000 0.000 0.000 68.139 0.000 3.953 27.908 550.000 0.000 0.000 84.202 0.000 3.630 12.168 560.000 0.000 0.000 98.244 0.000 3.411 -1.656 570.000 0.000 0.000 104.886 0.000 3.452 -8.338 580.000 0.000 0.000 101.468 0.000 3.919 -5.387 590.000 0.000 0.000 88.509 0.000 4.996 6.494 600.000 0.000 0.000 69.388 0.000 6.697 23.915 610.000 0.000 0.000 49.624 0.000 8.753 41.623 620.000 0.000 0.000 34.802 0.000 10.951 54.247 630.000 0.000 0.000 24.696 0.000 13.062 62.242 640.000 0.000 0.000 17.593 0.000 14.275 68.132 650.000 0.000 0.000 14.280 0.000 15.211 70.509 1 COMPARISON SPECTRA NUMBER 13 RESIDUAL 380.00 * L 1 2 S * 2.7393D-03 390.00 * L 1 2 S * 1.7569D-03 400.00 * L 1 2 S *-1.5217D-04 410.00 * L 1 2 S * 2.1566D-03 420.00 * L 1 2 ET * 5.0359D-03 430.00 * L + 1 + + + + + + ET + + * 5.6726D-03 440.00 * L 1 2 S * 6.9799D-03 450.00 * L 1 2 ET * 8.5565D-03 460.00 * L 1 2 ET * 9.6072D-03 470.00 * L 1 2 ET * 9.3318D-03 480.00 * L 1 2 S * 7.5753D-03 490.00 * 1L 2 S * 3.9289D-03 500.00 * 1 L 2 S *-8.4603D-04 510.00 * 1 L 2 TE *-2.8381D-03 520.00 * 1 L 2 S *-2.5010D-03 530.00 * 1 L + 2 + S + + + + + + + *-1.5300D-03 540.00 *1 2L S *-1.4903D-03 550.00 ** L S *-1.8762D-03 560.00 * *E *-1.6779D-03 570.00 * S *-6.8763D-04 580.00 * S * 4.6415D-04 590.00 *S * 1.1542D-03 600.00 *T * 1.4241D-03 610.00 * * 1.5063D-03 620.00 * * 1.4150D-03 630.00 * + + + + + + + + + * 1.1667D-03 640.00 * * 1.0174D-03 650.00 * * 8.6226D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 13 = 4.3160D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 6.244 0.000 14.491 79.265 390.000 0.000 0.000 6.761 0.000 15.071 78.168 400.000 0.000 0.000 7.084 0.000 15.876 77.040 410.000 0.000 0.000 6.972 0.000 16.461 76.566 420.000 0.000 0.000 6.596 0.000 16.533 76.870 430.000 0.000 0.000 6.291 0.000 16.079 77.630 440.000 0.000 0.000 6.071 0.000 15.273 78.656 450.000 0.000 0.000 6.169 0.000 14.351 79.480 460.000 0.000 0.000 6.834 0.000 13.389 79.777 470.000 0.000 0.000 8.080 0.000 12.606 79.314 480.000 0.000 0.000 9.779 0.000 12.101 78.121 490.000 0.000 0.000 11.960 0.000 11.711 76.330 500.000 0.000 0.000 15.001 0.000 11.341 73.658 510.000 0.000 0.000 19.513 0.000 11.034 69.453 520.000 0.000 0.000 25.974 0.000 10.867 63.159 530.000 0.000 0.000 34.923 0.000 10.886 54.192 540.000 0.000 0.000 48.479 0.000 11.161 40.359 550.000 0.000 0.000 68.268 0.000 11.680 20.053 560.000 0.000 0.000 90.618 0.000 12.486 -3.104 570.000 0.000 0.000 103.196 0.000 13.478 -16.675 580.000 0.000 0.000 95.660 0.000 14.662 -10.322 590.000 0.000 0.000 72.825 0.000 16.313 10.861 600.000 0.000 0.000 47.995 0.000 18.382 33.623 610.000 0.000 0.000 29.370 0.000 20.558 50.073 620.000 0.000 0.000 18.460 0.000 23.053 58.487 630.000 0.000 0.000 12.163 0.000 25.529 62.308 640.000 0.000 0.000 8.270 0.000 26.630 65.100 650.000 0.000 0.000 6.552 0.000 27.695 65.753 1 COMPARISON SPECTRA NUMBER 14 RESIDUAL 380.00 * 2 1 S *-1.2692D-03 390.00 * 2 1 S *-3.1332D-03 400.00 * 2 1 S *-4.6196D-03 410.00 * 2 1 S *-5.0444D-03 420.00 * 2 1 S *-4.4433D-03 430.00 * + 2 + + + + + 1 + + S + *-2.6988D-03 440.00 * 2 1 S * 8.7478D-04 450.00 * 2 1 ET * 4.2572D-03 460.00 * 2 1 ET * 6.5554D-03 470.00 * 2 1 ET * 7.3720D-03 480.00 * 2 1 ET * 6.5702D-03 490.00 * 2 1 S * 3.3471D-03 500.00 * 2 1 S * 1.9402D-04 510.00 * 2 1 S *-3.2262D-03 520.00 * 2 1 S *-6.3735D-03 530.00 * 2 + 1 S + + + + + + + + *-8.5003D-03 540.00 *2 1TE *-9.8394D-03 550.00 * *E *-1.0292D-02 560.00 * S *-9.2853D-03 570.00 * *E *-6.9081D-03 580.00 **E *-4.0713D-03 590.00 *S *-1.9004D-03 600.00 *S *-8.4081D-04 610.00 *S *-4.6498D-04 620.00 * *-2.5770D-04 630.00 * + + + + + + + + + *-1.4020D-04 640.00 * *-1.2248D-04 650.00 * *-9.1316D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 14 = 5.3243D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 0.258 0.000 81.666 18.076 390.000 0.000 0.000 0.271 0.000 82.429 17.300 400.000 0.000 0.000 0.273 0.000 83.359 16.368 410.000 0.000 0.000 0.261 0.000 83.941 15.799 420.000 0.000 0.000 0.246 0.000 83.959 15.795 430.000 0.000 0.000 0.240 0.000 83.456 16.305 440.000 0.000 0.000 0.241 0.000 82.556 17.203 450.000 0.000 0.000 0.257 0.000 81.482 18.261 460.000 0.000 0.000 0.301 0.000 80.332 19.367 470.000 0.000 0.000 0.374 0.000 79.409 20.217 480.000 0.000 0.000 0.468 0.000 78.916 20.616 490.000 0.000 0.000 0.590 0.000 78.663 20.747 500.000 0.000 0.000 0.763 0.000 78.585 20.652 510.000 0.000 0.000 1.024 0.000 78.885 20.091 520.000 0.000 0.000 1.400 0.000 79.826 18.774 530.000 0.000 0.000 1.922 0.000 81.634 16.444 540.000 0.000 0.000 2.706 0.000 84.875 12.419 550.000 0.000 0.000 3.856 0.000 89.898 6.245 560.000 0.000 0.000 5.106 0.000 95.858 -0.964 570.000 0.000 0.000 5.585 0.000 99.391 -4.976 580.000 0.000 0.000 4.697 0.000 98.097 -2.795 590.000 0.000 0.000 3.092 0.000 94.366 2.542 600.000 0.000 0.000 1.753 0.000 91.477 6.770 610.000 0.000 0.000 0.945 0.000 90.168 8.887 620.000 0.000 0.000 0.530 0.000 90.209 9.261 630.000 0.000 0.000 0.317 0.000 90.723 8.960 640.000 0.000 0.000 0.207 0.000 90.810 8.983 650.000 0.000 0.000 0.158 0.000 91.091 8.751 1 COMPARISON SPECTRA NUMBER 15 RESIDUAL 380.00 * 2 1 S *-4.3107D-03 390.00 * 2 1 TE *-4.3404D-03 400.00 * 2 1 S *-4.2726D-03 410.00 * 2 1 TE *-4.1776D-03 420.00 * 2 1 S *-4.4215D-03 430.00 * 2 + + + + + + + 1 + S + *-4.4312D-03 440.00 * 2 1 S *-4.5010D-03 450.00 * 2 1 S *-4.8394D-03 460.00 * 2 1 S *-5.4176D-03 470.00 * 2 1 S *-5.3901D-03 480.00 * 2 1 S *-5.3151D-03 490.00 * 2 1 TE *-5.3451D-03 500.00 * 2 1 S *-5.0669D-03 510.00 * 2 1 S *-4.8370D-03 520.00 *2 1 TE *-4.4035D-03 530.00 *2 + 1TE + + + + + + + + *-4.0087D-03 540.00 * 1S *-3.6056D-03 550.00 * 1S *-3.2720D-03 560.00 * S *-2.8925D-03 570.00 * S *-2.4787D-03 580.00 * S *-2.0870D-03 590.00 *S *-1.7863D-03 600.00 *S *-1.5210D-03 610.00 *S *-1.4797D-03 620.00 *E *-1.4155D-03 630.00 *E + + + + + + + + + *-1.3764D-03 640.00 *E *-1.3440D-03 650.00 *E *-1.2863D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 15 = 3.9874D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 0.097 0.000 92.289 7.614 390.000 0.000 0.000 0.102 0.000 92.651 7.248 400.000 0.000 0.000 0.102 0.000 93.086 6.813 410.000 0.000 0.000 0.097 0.000 93.354 6.549 420.000 0.000 0.000 0.091 0.000 93.362 6.547 430.000 0.000 0.000 0.089 0.000 93.129 6.782 440.000 0.000 0.000 0.090 0.000 92.709 7.201 450.000 0.000 0.000 0.097 0.000 92.201 7.702 460.000 0.000 0.000 0.114 0.000 91.650 8.236 470.000 0.000 0.000 0.143 0.000 91.202 8.655 480.000 0.000 0.000 0.180 0.000 90.963 8.857 490.000 0.000 0.000 0.227 0.000 90.843 8.931 500.000 0.000 0.000 0.294 0.000 90.811 8.896 510.000 0.000 0.000 0.393 0.000 90.971 8.636 520.000 0.000 0.000 0.534 0.000 91.449 8.016 530.000 0.000 0.000 0.724 0.000 92.342 6.933 540.000 0.000 0.000 0.997 0.000 93.883 5.120 550.000 0.000 0.000 1.374 0.000 96.137 2.489 560.000 0.000 0.000 1.750 0.000 98.620 -0.370 570.000 0.000 0.000 1.872 0.000 99.994 -1.866 580.000 0.000 0.000 1.587 0.000 99.470 -1.056 590.000 0.000 0.000 1.069 0.000 97.947 0.984 600.000 0.000 0.000 0.617 0.000 96.715 2.668 610.000 0.000 0.000 0.336 0.000 96.133 3.532 620.000 0.000 0.000 0.188 0.000 96.133 3.679 630.000 0.000 0.000 0.112 0.000 96.341 3.547 640.000 0.000 0.000 0.073 0.000 96.374 3.553 650.000 0.000 0.000 0.056 0.000 96.489 3.455 1 COMPARISON SPECTRA NUMBER 16 RESIDUAL 380.00 *2 1 S *-2.4992D-03 390.00 *2 1 S *-1.7952D-03 400.00 *2 1 S *-1.4144D-03 410.00 * 2 1 S *-1.3914D-03 420.00 * 2 1 S *-1.9339D-03 430.00 * 2 + + + + + + + 1+ S + *-2.4819D-03 440.00 * 2 1 S *-3.6102D-03 450.00 * 2 1 TE *-4.8396D-03 460.00 * 2 1 TE *-5.6594D-03 470.00 * 2 1 TE *-5.7132D-03 480.00 * 2 1 TE *-5.2907D-03 490.00 * 2 1 S *-3.9243D-03 500.00 *2 1 S *-2.4493D-03 510.00 *2 1S *-1.0949D-03 520.00 * 1S * 1.5807D-04 530.00 * + S + + + + + + + + * 9.8178D-04 540.00 * 1S * 1.5387D-03 550.00 * S * 1.8144D-03 560.00 * S * 1.5619D-03 570.00 * S * 8.3446D-04 580.00 * S *-6.7265D-05 590.00 *S *-7.1464D-04 600.00 *S *-1.0772D-03 610.00 *S *-1.1262D-03 620.00 *S *-1.1797D-03 630.00 *E + + + + + + + + + *-1.2335D-03 640.00 *E *-1.1963D-03 650.00 *E *-1.1290D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 16 = 2.7271D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 0.046 0.000 96.231 3.723 390.000 0.000 0.000 0.048 0.000 96.415 3.537 400.000 0.000 0.000 0.048 0.000 96.635 3.317 410.000 0.000 0.000 0.045 0.000 96.771 3.184 420.000 0.000 0.000 0.043 0.000 96.775 3.183 430.000 0.000 0.000 0.042 0.000 96.657 3.301 440.000 0.000 0.000 0.042 0.000 96.445 3.513 450.000 0.000 0.000 0.046 0.000 96.186 3.768 460.000 0.000 0.000 0.054 0.000 95.904 4.042 470.000 0.000 0.000 0.068 0.000 95.674 4.258 480.000 0.000 0.000 0.085 0.000 95.551 4.363 490.000 0.000 0.000 0.108 0.000 95.490 4.403 500.000 0.000 0.000 0.139 0.000 95.475 4.386 510.000 0.000 0.000 0.187 0.000 95.559 4.254 520.000 0.000 0.000 0.253 0.000 95.808 3.939 530.000 0.000 0.000 0.341 0.000 96.269 3.390 540.000 0.000 0.000 0.465 0.000 97.052 2.482 550.000 0.000 0.000 0.633 0.000 98.174 1.192 560.000 0.000 0.000 0.796 0.000 99.379 -0.175 570.000 0.000 0.000 0.845 0.000 100.030 -0.875 580.000 0.000 0.000 0.718 0.000 99.778 -0.497 590.000 0.000 0.000 0.488 0.000 99.046 0.466 600.000 0.000 0.000 0.284 0.000 98.443 1.274 610.000 0.000 0.000 0.155 0.000 98.154 1.691 620.000 0.000 0.000 0.087 0.000 98.152 1.761 630.000 0.000 0.000 0.052 0.000 98.252 1.696 640.000 0.000 0.000 0.034 0.000 98.267 1.699 650.000 0.000 0.000 0.026 0.000 98.323 1.651 1 COMPARISON SPECTRA NUMBER 17 RESIDUAL 380.00 * S * 7.4971D-03 390.00 * 1S * 8.4692D-03 400.00 * *T * 9.3573D-03 410.00 *2 *T * 9.2938D-03 420.00 *2 1S * 9.2002D-03 430.00 *2 + + + + + + + +*T + * 8.2306D-03 440.00 *2 1ET * 6.3705D-03 450.00 *2 1S * 4.9442D-03 460.00 *2 1S * 4.2546D-03 470.00 *2 1 S * 3.6138D-03 480.00 *2 1 S * 3.9149D-03 490.00 *2 1S * 5.6850D-03 500.00 * *T * 7.1645D-03 510.00 * S * 8.6371D-03 520.00 * *T * 9.4545D-03 530.00 * + S + + + + + + + + * 9.7951D-03 540.00 * E* * 9.9298D-03 550.00 * E* * 9.7763D-03 560.00 * S * 8.8555D-03 570.00 * E* * 7.1529D-03 580.00 *E* * 5.2494D-03 590.00 *S * 3.7745D-03 600.00 *S * 2.9962D-03 610.00 ** * 2.7011D-03 620.00 ** * 2.5385D-03 630.00 * + + + + + + + + + * 2.4881D-03 640.00 * * 2.4277D-03 650.00 * * 2.2997D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 17 = 7.1118D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 0.021 0.000 98.215 1.764 390.000 0.000 0.000 0.022 0.000 98.304 1.674 400.000 0.000 0.000 0.022 0.000 98.410 1.568 410.000 0.000 0.000 0.021 0.000 98.475 1.504 420.000 0.000 0.000 0.020 0.000 98.477 1.503 430.000 0.000 0.000 0.019 0.000 98.421 1.560 440.000 0.000 0.000 0.020 0.000 98.318 1.662 450.000 0.000 0.000 0.021 0.000 98.193 1.785 460.000 0.000 0.000 0.025 0.000 98.057 1.918 470.000 0.000 0.000 0.032 0.000 97.945 2.023 480.000 0.000 0.000 0.040 0.000 97.886 2.075 490.000 0.000 0.000 0.050 0.000 97.856 2.094 500.000 0.000 0.000 0.065 0.000 97.849 2.086 510.000 0.000 0.000 0.087 0.000 97.890 2.023 520.000 0.000 0.000 0.118 0.000 98.012 1.870 530.000 0.000 0.000 0.158 0.000 98.236 1.605 540.000 0.000 0.000 0.215 0.000 98.614 1.171 550.000 0.000 0.000 0.291 0.000 99.150 0.559 560.000 0.000 0.000 0.364 0.000 99.717 -0.081 570.000 0.000 0.000 0.385 0.000 100.021 -0.406 580.000 0.000 0.000 0.328 0.000 99.903 -0.231 590.000 0.000 0.000 0.223 0.000 99.559 0.218 600.000 0.000 0.000 0.130 0.000 99.274 0.596 610.000 0.000 0.000 0.071 0.000 99.136 0.793 620.000 0.000 0.000 0.040 0.000 99.134 0.826 630.000 0.000 0.000 0.024 0.000 99.182 0.795 640.000 0.000 0.000 0.015 0.000 99.189 0.796 650.000 0.000 0.000 0.012 0.000 99.215 0.773