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 META-CAPAZOXU Cd-solí Jindøich Èapek METAL1 METAL2 LIGAND1 LIGAND2 PROTON HYDROXO ******** ******** ********* ********* ******** ********* CD ABSENT META ABSENT ABSENT ABSENT SPECIES FORMULA LOG BETA F OR V MOL.ABS. 1 CD(1)META(1).................. 6.5000 VARY VARY 2 CD(1)META(2).................. 11.3000 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... META THE MOL. ABS. OF ALL OTHER COMPONENTS WILL BE FIXED THE FOLLOWING SPECIES AND/OR COMPLEXES HAVE FIXED (ZERO OR READ IN) MOL.ABS. CD 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 12 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 0.3370 0.3192 0.3173 0.3282 0.3529 0.3871 0.4299 0.4933 0.5635 0.6265 0.6883 0.7045 0.6496 0.5918 0.5203 0.3655 0.1825 0.0731 0.0289 0.0141 0.0093 0.0078 0.0073 0.0072 0.0070 0.0070 0.0070 0.0068 2 0.3464 0.3402 0.3468 0.3620 0.3870 0.4160 0.4516 0.5045 0.5626 0.6111 0.6548 0.6561 0.5943 0.5325 0.4631 0.3243 0.1630 0.0663 0.0273 0.0142 0.0099 0.0085 0.0079 0.0078 0.0077 0.0078 0.0077 0.0076 3 0.3538 0.3533 0.3642 0.3817 0.4066 0.4339 0.4656 0.5134 0.5655 0.6069 0.6416 0.6350 0.5697 0.5061 0.4365 0.3057 0.1550 0.0647 0.0282 0.0160 0.0119 0.0106 0.0100 0.0098 0.0097 0.0096 0.0095 0.0093 4 0.3582 0.3633 0.3784 0.3980 0.4228 0.4487 0.4766 0.5195 0.5656 0.6002 0.6260 0.6119 0.5434 0.4775 0.4081 0.2851 0.1453 0.0618 0.0279 0.0165 0.0127 0.0114 0.0109 0.0107 0.0105 0.0104 0.0103 0.0101 5 0.3568 0.3668 0.3854 0.4069 0.4322 0.4565 0.4812 0.5201 0.5614 0.5904 0.6091 0.5891 0.5180 0.4502 0.3817 0.2650 0.1340 0.0558 0.0241 0.0134 0.0099 0.0088 0.0084 0.0083 0.0082 0.0082 0.0081 0.0079 6 0.3577 0.3729 0.3957 0.4190 0.4453 0.4679 0.4892 0.5236 0.5596 0.5823 0.5930 0.5660 0.4923 0.4225 0.3545 0.2447 0.1236 0.0515 0.0224 0.0125 0.0091 0.0080 0.0075 0.0075 0.0074 0.0074 0.0074 0.0074 7 0.3631 0.3857 0.4138 0.4404 0.4673 0.4870 0.5034 0.5311 0.5592 0.5728 0.5720 0.5354 0.4582 0.3860 0.3185 0.2190 0.1123 0.0489 0.0229 0.0140 0.0109 0.0099 0.0095 0.0094 0.0093 0.0092 0.0092 0.0091 8 0.3665 0.3954 0.4280 0.4576 0.4845 0.5017 0.5135 0.5351 0.5561 0.5613 0.5500 0.5059 0.4253 0.3516 0.2843 0.1941 0.0998 0.0442 0.0213 0.0133 0.0107 0.0100 0.0097 0.0096 0.0096 0.0096 0.0095 0.0094 9 0.3685 0.4035 0.4407 0.4731 0.5004 0.5155 0.5229 0.5389 0.5532 0.5505 0.5301 0.4779 0.3949 0.3193 0.2527 0.1713 0.0896 0.0416 0.0215 0.0142 0.0116 0.0106 0.0101 0.0098 0.0097 0.0096 0.0094 0.0093 10 0.3679 0.4076 0.4486 0.4832 0.5108 0.5239 0.5280 0.5395 0.5484 0.5396 0.5111 0.4525 0.3678 0.2909 0.2251 0.1509 0.0793 0.0376 0.0195 0.0129 0.0106 0.0098 0.0093 0.0092 0.0091 0.0090 0.0090 0.0089 11 0.3663 0.4141 0.4620 0.5005 0.5290 0.5390 0.5372 0.5407 0.5399 0.5193 0.4756 0.4055 0.3182 0.2390 0.1743 0.1135 0.0618 0.0321 0.0189 0.0138 0.0118 0.0111 0.0107 0.0106 0.0105 0.0103 0.0102 0.0101 12 0.3611 0.4111 0.4613 0.5012 0.5303 0.5397 0.5361 0.5369 0.5325 0.5070 0.4572 0.3833 0.2953 0.2159 0.1519 0.0969 0.0536 0.0289 0.0177 0.0132 0.0113 0.0107 0.0103 0.0101 0.0099 0.0099 0.0098 0.0097 TRACE= 3.467583 FOR SECOND MOMENT OF ABSORBANCE MATRIX (SQUARE MATRIX) OF N= 28 COLUMNS AND 12 ROWS I(RANK) EIGENVALUE SUM OF EIGENV. TRACE MINUS SUM OF E. DEGREE OF FR. RESID.STAND.DEV. 1 3.401148 3.401148 0.066435 27 0.049604 2 0.066417 3.467565 0.000018 26 0.000838 3 0.000012 3.467577 0.000006 25 0.000506 4 0.000005 3.467582 0.000001 24 0.000205 5 0.000001 3.467583 0.000000 23 0.000123 6 0.000000 3.467583 0.000000 22 0.000093 7 0.000000 3.467583 0.000000 21 0.000066 8 0.000000 3.467583 0.000000 20 0.000049 9 0.000000 3.467583 0.000000 19 0.000048 10 0.000000 3.467583 0.000000 18 0.000046 11 0.000000 3.467583 0.000000 17 0.000043 12 0.000000 3.467583 0.000000 16 0.000041 13 0.000000 3.467583 0.000000 15 0.000040 14 0.000000 3.467583 0.000000 14 0.000038 15 0.000000 3.467583 0.000000 13 0.000035 16 0.000000 3.467583 0.000000 12 0.000034 17 0.000000 3.467583 0.000000 11 0.000033 18 0.000000 3.467583 0.000000 10 0.000032 19 0.000000 3.467583 0.000000 9 0.000031 20 0.000000 3.467583 0.000000 8 0.000030 21 0.000000 3.467583 0.000000 7 0.000029 22 0.000000 3.467583 0.000000 6 0.000027 23 0.000000 3.467583 0.000000 5 0.000026 24 0.000000 3.467583 0.000000 4 0.000024 25 0.000000 3.467583 0.000000 3 0.000022 26 0.000000 3.467583 0.000000 2 0.000020 27 0.000000 3.467583 0.000000 1 0.000015 SEARCH OF FATAL ABSORBANCE VALUES AND FOLLOWING CORRECTIONS SOL. WAVELENGTH AND CORRECTION 12 2 0.002 3 0.002 8 -0.002 9 -0.002 TRACE= 3.467568 FOR SECOND MOMENT OF ABSORBANCE MATRIX (SQUARE MATRIX) OF N= 28 COLUMNS AND 12 ROWS I(RANK) EIGENVALUE SUM OF EIGENV. TRACE MINUS SUM OF E. DEGREE OF FR. RESID.STAND.DEV. 1 3.401105 3.401105 0.066463 27 0.049615 2 0.066447 3.467552 0.000016 26 0.000794 3 0.000012 3.467563 0.000005 25 0.000442 4 0.000004 3.467567 0.000001 24 0.000208 5 0.000001 3.467568 0.000000 23 0.000128 6 0.000000 3.467568 0.000000 22 0.000100 7 0.000000 3.467568 0.000000 21 0.000077 8 0.000000 3.467568 0.000000 20 0.000055 9 0.000000 3.467568 0.000000 19 0.000053 10 0.000000 3.467568 0.000000 18 0.000051 11 0.000000 3.467568 0.000000 17 0.000050 12 0.000000 3.467568 0.000000 16 0.000048 13 0.000000 3.467568 0.000000 15 0.000047 14 0.000000 3.467568 0.000000 14 0.000046 15 0.000000 3.467568 0.000000 13 0.000044 16 0.000000 3.467568 0.000000 12 0.000043 17 0.000000 3.467568 0.000000 11 0.000041 18 0.000000 3.467568 0.000000 10 0.000040 19 0.000000 3.467568 0.000000 9 0.000039 20 0.000000 3.467568 0.000000 8 0.000037 21 0.000000 3.467568 0.000000 7 0.000036 22 0.000000 3.467568 0.000000 6 0.000035 23 0.000000 3.467568 0.000000 5 0.000033 24 0.000000 3.467568 0.000000 4 0.000031 25 0.000000 3.467568 0.000000 3 0.000029 26 0.000000 3.467568 0.000000 2 0.000023 27 0.000000 3.467568 0.000000 1 0.000023 KNOWN AND FIXED MOLAR ABSORPTIVITIES HEADING 1#REFERS TO THE SPECIES CD 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 META-CAPAZOXU Cd-solí 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 1.0110D-05 0.0000D-01 2.2100D-04 0.0000D-01 4.777 0.198 21.86 0.00 0.00 0.00 0.08********** 2 3.6400D-05 0.0000D-01 2.2100D-04 0.0000D-01 4.775 0.198 6.07 0.00 0.00 0.00 0.08********** 3 4.6510D-05 0.0000D-01 2.2100D-04 0.0000D-01 4.774 0.198 4.75 0.00 0.00 0.00 0.08********** 4 5.6620D-05 0.0000D-01 2.2100D-04 0.0000D-01 4.773 0.198 3.90 0.00 0.00 0.00 0.08********** 5 6.6730D-05 0.0000D-01 2.2100D-04 0.0000D-01 4.772 0.198 3.31 0.00 0.00 0.00 0.08********** 6 7.6840D-05 0.0000D-01 2.2100D-04 0.0000D-01 4.771 0.198 2.88 0.00 0.00 0.00 0.08********** 7 9.3010D-05 0.0000D-01 2.2100D-04 0.0000D-01 4.769 0.198 2.38 0.00 0.00 0.00 0.08********** 8 1.0920D-04 0.0000D-01 2.2100D-04 0.0000D-01 4.767 0.198 2.02 0.00 0.00 0.00 0.08********** 9 1.2540D-04 0.0000D-01 2.2100D-04 0.0000D-01 4.766 0.198 1.76 0.00 0.00 0.00 0.08********** 10 1.4150D-04 0.0000D-01 2.2100D-04 0.0000D-01 4.764 0.198 1.56 0.00 0.00 0.00 0.08********** 11 1.7390D-04 0.0000D-01 2.2100D-04 0.0000D-01 4.761 0.198 1.27 0.00 0.00 0.00 0.08********** 12 1.9410D-04 0.0000D-01 2.2100D-04 0.0000D-01 4.759 0.198 1.14 0.00 0.00 0.00 0.08********** INTERMEDIATE CALCULATIONS COEFFICIENT MATRIX CC = 0.135731D-02 -0.861769D-03 CC = -0.861769D-03 0.581911D-03 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.688395D-04 DE = 0.506647D-06 CK= 0.523326D-04 DE = 0.271474D-04 BC(INVERT) = 0.123320D+05 0.182628D+05 BC(INVERT) = 0.182628D+05 0.287644D+05 CORRELATION MATRIX 0.100000D+01 0.969668D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA WITH THE INPUT#CONSTANTS IS 1.8836D-03 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.8789D-03 1 6.6068 0.2086 SHIFT= 0.1068 2 11.5481 0.3187 SHIFT= 0.2481 1 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.142411D-02 -0.879024D-03 CC = -0.879024D-03 0.576920D-03 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.143747D-04 DE = 0.113675D-04 CK= -0.103926D-04 DE = 0.172717D-04 BC(INVERT) = 0.117937D+05 0.179695D+05 BC(INVERT) = 0.179695D+05 0.291126D+05 CORRELATION MATRIX 0.100000D+01 0.969774D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.8787D-03 1 6.5896 0.2040 SHIFT= -0.0172 2 11.5039 0.3205 SHIFT= -0.0442 2 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.140698D-02 -0.873643D-03 CC = -0.873643D-03 0.577054D-03 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.305159D-05 DE = 0.901598D-05 CK= 0.223920D-05 DE = 0.193385D-04 BC(INVERT) = 0.118605D+05 0.179565D+05 BC(INVERT) = 0.179565D+05 0.289185D+05 CORRELATION MATRIX 0.100000D+01 0.969575D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.8787D-03 1 6.5936 0.2046 SHIFT= 0.0040 2 11.5138 0.3195 SHIFT= 0.0100 3 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.141039D-02 -0.874635D-03 CC = -0.874635D-03 0.576932D-03 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.651152D-06 DE = 0.951766D-05 CK= -0.477840D-06 DE = 0.188930D-04 BC(INVERT) = 0.118441D+05 0.179558D+05 BC(INVERT) = 0.179558D+05 0.289545D+05 CORRELATION MATRIX 0.100000D+01 0.969607D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.8787D-03 1 6.5927 0.2045 SHIFT= -0.0009 2 11.5117 0.3197 SHIFT= -0.0021 4 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.140967D-02 -0.874430D-03 CC = -0.874430D-03 0.576963D-03 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.139767D-06 DE = 0.941015D-05 CK= 0.102663D-06 DE = 0.189886D-04 BC(INVERT) = 0.118476D+05 0.179559D+05 BC(INVERT) = 0.179559D+05 0.289467D+05 CORRELATION MATRIX 0.100000D+01 0.969600D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.8787D-03 1 6.5929 0.2045 SHIFT= 0.0002 2 11.5121 0.3196 SHIFT= 0.0005 5 CYCLE(S) CALCULATED *** CONVERGENCE ACHIEVED IN 5 CYCLES *** ***************************************************************************************************************************** ABSORBANCE MATRIX FOR 12 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 0.3370 0.3192 0.3173 0.3282 0.3529 0.3871 0.4299 0.4933 0.5635 0.6265 0.6883 0.7045 0.6496 0.5918 0.5203 0.3655 0.1825 0.0731 0.0289 0.0141 0.0093 0.0078 0.0073 0.0072 0.0070 0.0070 0.0070 0.0068 2 0.3464 0.3402 0.3468 0.3620 0.3870 0.4160 0.4516 0.5045 0.5626 0.6111 0.6548 0.6561 0.5943 0.5325 0.4631 0.3243 0.1630 0.0663 0.0273 0.0142 0.0099 0.0085 0.0079 0.0078 0.0077 0.0078 0.0077 0.0076 3 0.3538 0.3533 0.3642 0.3817 0.4066 0.4339 0.4656 0.5134 0.5655 0.6069 0.6416 0.6350 0.5697 0.5061 0.4365 0.3057 0.1550 0.0647 0.0282 0.0160 0.0119 0.0106 0.0100 0.0098 0.0097 0.0096 0.0095 0.0093 4 0.3582 0.3633 0.3784 0.3980 0.4228 0.4487 0.4766 0.5195 0.5656 0.6002 0.6260 0.6119 0.5434 0.4775 0.4081 0.2851 0.1453 0.0618 0.0279 0.0165 0.0127 0.0114 0.0109 0.0107 0.0105 0.0104 0.0103 0.0101 5 0.3568 0.3668 0.3854 0.4069 0.4322 0.4565 0.4812 0.5201 0.5614 0.5904 0.6091 0.5891 0.5180 0.4502 0.3817 0.2650 0.1340 0.0558 0.0241 0.0134 0.0099 0.0088 0.0084 0.0083 0.0082 0.0082 0.0081 0.0079 6 0.3577 0.3729 0.3957 0.4190 0.4453 0.4679 0.4892 0.5236 0.5596 0.5823 0.5930 0.5660 0.4923 0.4225 0.3545 0.2447 0.1236 0.0515 0.0224 0.0125 0.0091 0.0080 0.0075 0.0075 0.0074 0.0074 0.0074 0.0074 7 0.3631 0.3857 0.4138 0.4404 0.4673 0.4870 0.5034 0.5311 0.5592 0.5728 0.5720 0.5354 0.4582 0.3860 0.3185 0.2190 0.1123 0.0489 0.0229 0.0140 0.0109 0.0099 0.0095 0.0094 0.0093 0.0092 0.0092 0.0091 8 0.3665 0.3954 0.4280 0.4576 0.4845 0.5017 0.5135 0.5351 0.5561 0.5613 0.5500 0.5059 0.4253 0.3516 0.2843 0.1941 0.0998 0.0442 0.0213 0.0133 0.0107 0.0100 0.0097 0.0096 0.0096 0.0096 0.0095 0.0094 9 0.3685 0.4035 0.4407 0.4731 0.5004 0.5155 0.5229 0.5389 0.5532 0.5505 0.5301 0.4779 0.3949 0.3193 0.2527 0.1713 0.0896 0.0416 0.0215 0.0142 0.0116 0.0106 0.0101 0.0098 0.0097 0.0096 0.0094 0.0093 10 0.3679 0.4076 0.4486 0.4832 0.5108 0.5239 0.5280 0.5395 0.5484 0.5396 0.5111 0.4525 0.3678 0.2909 0.2251 0.1509 0.0793 0.0376 0.0195 0.0129 0.0106 0.0098 0.0093 0.0092 0.0091 0.0090 0.0090 0.0089 11 0.3663 0.4141 0.4620 0.5005 0.5290 0.5390 0.5372 0.5407 0.5399 0.5193 0.4756 0.4055 0.3182 0.2390 0.1743 0.1135 0.0618 0.0321 0.0189 0.0138 0.0118 0.0111 0.0107 0.0106 0.0105 0.0103 0.0102 0.0101 12 0.3611 0.4132 0.4630 0.5012 0.5303 0.5397 0.5361 0.5354 0.5308 0.5070 0.4572 0.3833 0.2953 0.2159 0.1519 0.0969 0.0536 0.0289 0.0177 0.0132 0.0113 0.0107 0.0103 0.0101 0.0099 0.0099 0.0098 0.0097 ***************************************************************************************************************************** RESIDUAL MATRIX FOR 12 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 0.0015 0.0007 0.0001 -0.0006 -0.0010 -0.0011 -0.0002 0.0002 0.0011 0.0019 0.0027 0.0035 0.0036 0.0040 0.0044 0.0036 0.0023 0.0012 0.0009 0.0009 0.0009 0.0008 0.0007 0.0007 0.0007 0.0008 0.0007 0.0007 2 0.0012 0.0022 0.0030 0.0034 0.0034 0.0037 0.0029 0.0021 0.0011 0.0000 -0.0016 -0.0033 -0.0039 -0.0043 -0.0049 -0.0035 -0.0016 -0.0002 0.0002 0.0004 0.0005 0.0005 0.0006 0.0006 0.0005 0.0004 0.0004 0.0004 3 -0.0028 -0.0024 -0.0021 -0.0019 -0.0016 -0.0014 -0.0017 -0.0019 -0.0023 -0.0025 -0.0030 -0.0033 -0.0033 -0.0038 -0.0037 -0.0034 -0.0025 -0.0018 -0.0015 -0.0015 -0.0014 -0.0014 -0.0013 -0.0013 -0.0013 -0.0012 -0.0012 -0.0011 4 -0.0039 -0.0041 -0.0042 -0.0041 -0.0034 -0.0036 -0.0035 -0.0032 -0.0029 -0.0025 -0.0018 -0.0013 -0.0008 -0.0008 -0.0005 -0.0011 -0.0017 -0.0020 -0.0021 -0.0022 -0.0022 -0.0021 -0.0021 -0.0020 -0.0019 -0.0018 -0.0018 -0.0018 5 0.0007 0.0006 0.0007 0.0009 0.0013 0.0010 0.0009 0.0008 0.0007 0.0006 0.0006 0.0007 0.0009 0.0011 0.0009 0.0008 0.0008 0.0009 0.0009 0.0008 0.0007 0.0007 0.0006 0.0006 0.0006 0.0005 0.0006 0.0006 6 0.0027 0.0023 0.0018 0.0022 0.0019 0.0016 0.0016 0.0017 0.0018 0.0019 0.0024 0.0031 0.0033 0.0038 0.0035 0.0032 0.0025 0.0022 0.0017 0.0016 0.0016 0.0016 0.0016 0.0015 0.0015 0.0015 0.0014 0.0013 7 0.0014 0.0010 0.0008 0.0010 0.0004 0.0004 0.0003 0.0004 0.0005 0.0004 0.0008 0.0014 0.0012 0.0015 0.0014 0.0012 0.0004 0.0001 0.0000 -0.0001 -0.0001 -0.0001 -0.0001 -0.0001 -0.0001 -0.0001 -0.0001 -0.0002 8 0.0006 0.0008 0.0011 0.0010 0.0009 0.0010 0.0009 0.0010 0.0009 0.0007 0.0008 0.0001 0.0000 -0.0003 0.0000 0.0001 0.0004 0.0005 0.0004 0.0004 0.0003 0.0000 -0.0001 -0.0001 -0.0002 -0.0003 -0.0002 -0.0002 9 -0.0005 -0.0007 -0.0006 -0.0010 -0.0010 -0.0010 -0.0006 -0.0004 -0.0002 0.0001 -0.0002 -0.0004 -0.0005 -0.0006 -0.0004 -0.0005 -0.0006 -0.0008 -0.0008 -0.0006 -0.0005 -0.0004 -0.0003 -0.0001 -0.0001 -0.0001 0.0000 0.0000 10 -0.0005 -0.0004 -0.0003 -0.0008 -0.0007 -0.0004 -0.0002 -0.0003 -0.0003 -0.0003 -0.0008 -0.0010 -0.0011 -0.0012 -0.0012 -0.0009 -0.0003 -0.0001 0.0004 0.0006 0.0006 0.0006 0.0007 0.0006 0.0006 0.0007 0.0006 0.0006 11 -0.0018 -0.0016 -0.0022 -0.0031 -0.0030 -0.0026 -0.0022 -0.0024 -0.0020 -0.0009 -0.0003 0.0004 0.0006 0.0010 0.0011 0.0007 0.0002 -0.0002 -0.0003 -0.0004 -0.0004 -0.0004 -0.0004 -0.0005 -0.0005 -0.0004 -0.0004 -0.0004 12 0.0015 0.0014 0.0019 0.0029 0.0028 0.0024 0.0019 0.0020 0.0016 0.0006 0.0005 0.0000 -0.0001 -0.0003 -0.0004 -0.0002 0.0000 0.0003 0.0002 0.0001 0.0002 0.0001 0.0001 0.0001 0.0002 0.0001 0.0001 0.0001 ***************************************************************************************************************************** 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 1.27910D-03 1.48600D-03 1.99962D-03 3.99850D-06 1.60393D+00 2.94830D+00 1.03961D-04 5.08338D-03 2 1.47325D-04 1.82362D-03 2.44587D-03 5.98227D-06 -3.64894D-01 2.28244D+00 1.55539D-04 6.39243D-03 3 -2.09808D-03 2.09808D-03 2.33589D-03 5.45640D-06 -1.16448D+00 1.47995D+00 1.41866D-04 6.14248D-03 4 -2.33253D-03 2.33253D-03 2.64582D-03 7.00034D-06 -1.18848D+00 1.53226D+00 1.82009D-04 7.02937D-03 5 7.61221D-04 7.61221D-04 8.12656D-04 6.60410D-07 1.05066D+00 1.16911D+00 1.71707D-05 2.19485D-03 6 2.10696D-03 2.10696D-03 2.30002D-03 5.29011D-06 1.12097D+00 1.37124D+00 1.37543D-04 6.28721D-03 7 4.80133D-04 5.53731D-04 7.63413D-04 5.82800D-07 1.52786D+00 2.51201D+00 1.51528D-05 2.10606D-03 8 3.77506D-04 4.78600D-04 6.15972D-04 3.79421D-07 1.35403D+00 2.02519D+00 9.86496D-06 1.71892D-03 9 -4.46910D-04 4.61154D-04 5.58813D-04 3.12272D-07 -1.28824D+00 1.81081D+00 8.11907D-06 1.57393D-03 10 -1.73243D-04 5.98996D-04 6.93129D-04 4.80428D-07 -7.31379D-01 1.70246D+00 1.24911D-05 1.97522D-03 11 -8.11220D-04 1.10453D-03 1.48957D-03 2.21883D-06 -1.50680D+00 2.73354D+00 5.76895D-05 4.32741D-03 12 7.09741D-04 7.85859D-04 1.25477D-03 1.57444D-06 1.78936D+00 3.45882D+00 4.09354D-05 3.70678D-03 ***************************************************************************************************************************** 336 6.56454D-12 1.21594D-03 1.87866D-03 3.52937D-06 -2.52274D-01 2.59323D+00 8.82342D-04 4.44835D-03 ***************************************************************************************************************************** 1 CONCENTRATION MATRIX Q(NUMPH,NSPECIES) FREE M1 FREE M2 FREE L1 FREE L2 SOLN. 1 7.2349E-10 0.0000E-01 2.0135E-04 0.0000E-01 SOLN. 2 4.5517E-09 0.0000E-01 1.5090E-04 0.0000E-01 SOLN. 3 7.5332E-09 0.0000E-01 1.3189E-04 0.0000E-01 SOLN. 4 1.2272E-08 0.0000E-01 1.1323E-04 0.0000E-01 SOLN. 5 2.0140E-08 0.0000E-01 9.5081E-05 0.0000E-01 SOLN. 6 3.3874E-08 0.0000E-01 7.7696E-05 0.0000E-01 SOLN. 7 8.4353E-08 0.0000E-01 5.2492E-05 0.0000E-01 SOLN. 8 2.3126E-07 0.0000E-01 3.2516E-05 0.0000E-01 SOLN. 9 6.3197E-07 0.0000E-01 1.9342E-05 0.0000E-01 SOLN. 10 1.5315E-06 0.0000E-01 1.1791E-05 0.0000E-01 SOLN. 11 6.2235E-06 0.0000E-01 4.8919E-06 0.0000E-01 SOLN. 12 1.2368E-05 0.0000E-01 3.0027E-06 0.0000E-01 NSPECIES 1 2 SOLN. 1 5.7058E-07 9.5387E-06 SOLN. 2 2.6903E-06 3.3705E-05 SOLN. 3 3.8914E-06 4.2611E-05 SOLN. 4 5.4426E-06 5.1165E-05 SOLN. 5 7.5004E-06 5.9209E-05 SOLN. 6 1.0308E-05 6.6498E-05 SOLN. 7 1.7343E-05 7.5583E-05 SOLN. 8 2.9454E-05 7.9515E-05 SOLN. 9 4.7879E-05 7.6890E-05 SOLN. 10 7.0728E-05 6.9240E-05 SOLN. 11 1.1924E-04 4.8432E-05 SOLN. 12 1.4547E-04 3.6266E-05 MOLAR ABSORPTIVITIES OF INDIVIDUAL SPECIES CALCULATED BY PROGRAM USING MULTIPLE REGRESSION ALGORITHM. HEADING 1#REFERS TO THE SPECIES CD(1)META(1) HEADING 2#REFERS TO THE SPECIES CD(1)META(2) HEADING 3#REFERS TO THE SPECIES META WAVELENGTH 1 2 3 380.00 8.1526D+03 1.7168D+04 7.6530D+03 390.00 9.5835D+03 1.8705D+04 7.1114D+03 400.00 1.0918D+04 2.0359D+04 6.9669D+03 410.00 1.1922D+04 2.1789D+04 7.1519D+03 420.00 1.2614D+04 2.3011D+04 7.7013D+03 430.00 1.2730D+04 2.3727D+04 8.5219D+03 440.00 1.2463D+04 2.4132D+04 9.5986D+03 450.00 1.2202D+04 2.4964D+04 1.1162D+04 460.00 1.1804D+04 2.5726D+04 1.2908D+04 470.00 1.0913D+04 2.5721D+04 1.4512D+04 480.00 9.3409D+03 2.4933D+04 1.6125D+04 490.00 7.3259D+03 2.2612D+04 1.6668D+04 500.00 5.2593D+03 1.8737D+04 1.5482D+04 510.00 3.3921D+03 1.5244D+04 1.4212D+04 520.00 1.9611D+03 1.2188D+04 1.2578D+04 530.00 1.1025D+03 8.3039D+03 8.8619D+03 540.00 6.9806D+02 4.2961D+03 4.4304D+03 550.00 4.9520D+02 1.9291D+03 1.7712D+03 560.00 3.6899D+02 9.5545D+02 7.0175D+02 570.00 3.0242D+02 6.1656D+02 3.4645D+02 580.00 2.6797D+02 5.0238D+02 2.3013D+02 590.00 2.5604D+02 4.6421D+02 1.9336D+02 600.00 2.4619D+02 4.4611D+02 1.7993D+02 610.00 2.4180D+02 4.4055D+02 1.7719D+02 620.00 2.3612D+02 4.4028D+02 1.7240D+02 630.00 2.3396D+02 4.3616D+02 1.7311D+02 640.00 2.3168D+02 4.3222D+02 1.7207D+02 650.00 2.2887D+02 4.2924D+02 1.6720D+02 1Titrace META-CAPAZOXU Cd-solí Jindøich Èapek STANDARD DEVN. OF CALCULATED MOLAR ABSORPTIVITIES WAVELENGTH 1 2 3 380.00 1.3789D+01 1.7531D+01 8.4394D+00 390.00 1.3314D+01 1.6926D+01 8.1484D+00 400.00 1.4208D+01 1.8063D+01 8.6960D+00 410.00 1.6331D+01 2.0762D+01 9.9950D+00 420.00 1.5181D+01 1.9301D+01 9.2915D+00 430.00 1.4627D+01 1.8595D+01 8.9519D+00 440.00 1.2795D+01 1.6266D+01 7.8307D+00 450.00 1.2086D+01 1.5365D+01 7.3971D+00 460.00 1.0928D+01 1.3893D+01 6.6883D+00 470.00 9.9119D+00 1.2601D+01 6.0664D+00 480.00 1.1695D+01 1.4868D+01 7.1576D+00 490.00 1.4777D+01 1.8786D+01 9.0437D+00 500.00 1.5572D+01 1.9797D+01 9.5304D+00 510.00 1.7627D+01 2.2409D+01 1.0788D+01 520.00 1.8236D+01 2.3184D+01 1.1161D+01 530.00 1.5206D+01 1.9332D+01 9.3066D+00 540.00 1.0563D+01 1.3429D+01 6.4647D+00 550.00 8.1989D+00 1.0423D+01 5.0180D+00 560.00 7.4262D+00 9.4410D+00 4.5450D+00 570.00 7.3503D+00 9.3446D+00 4.4986D+00 580.00 7.2025D+00 9.1567D+00 4.4082D+00 590.00 7.0034D+00 8.9036D+00 4.2863D+00 600.00 6.9378D+00 8.8201D+00 4.2461D+00 610.00 6.5954D+00 8.3849D+00 4.0366D+00 620.00 6.5320D+00 8.3043D+00 3.9978D+00 630.00 6.2480D+00 7.9432D+00 3.8239D+00 640.00 6.0531D+00 7.6954D+00 3.7047D+00 650.00 5.8286D+00 7.4100D+00 3.5673D+00 1Titrace META-CAPAZOXU Cd-solí 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 CD CHARACTER L IS USED TO REPRESENT THE SPECIES META CHARACTER 1 IS USED TO REPRESENT THE SPECIES CD(1)META(1) CHARACTER 2 IS USED TO REPRESENT THE SPECIES CD(1)META(2) 1 COMPARISON SPECTRA NUMBER 1 RESIDUAL 380.00 * 2 L S * 1.4552D-03 390.00 * 2 L S * 7.2386D-04 400.00 * 2 L S * 1.4156D-04 410.00 * 2 L S *-5.7210D-04 420.00 * 2 L S *-9.8056D-04 430.00 * 2 + + L S + + + + + + + *-1.1017D-03 440.00 * 2 L S *-2.4228D-04 450.00 * 2 L S * 2.4025D-04 460.00 * 2 L S * 1.0503D-03 470.00 * 2 L ET * 1.8806D-03 480.00 * 2 L S * 2.7118D-03 490.00 * 2 L S * 3.5460D-03 500.00 * 2 L S * 3.6040D-03 510.00 * 2 L S * 3.9619D-03 520.00 *2 L S * 4.3918D-03 530.00 *2 + + LET + + + + + + + * 3.6110D-03 540.00 * LS * 2.3215D-03 550.00 * S * 1.2136D-03 560.00 * S * 9.2354D-04 570.00 *S * 9.1062D-04 580.00 * * 8.5390D-04 590.00 * * 8.1448D-04 600.00 * * 7.4368D-04 610.00 * * 7.2360D-04 620.00 * * 7.3159D-04 630.00 * + + + + + + + + + * 7.5187D-04 640.00 * * 7.0233D-04 650.00 * * 7.0244D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 1 = 1.9996D-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 90.148 0.000 0.272 9.580 390.000 0.000 0.000 88.619 0.000 0.338 11.042 400.000 0.000 0.000 87.498 0.000 0.389 12.113 410.000 0.000 0.000 87.028 0.000 0.411 12.561 420.000 0.000 0.000 87.246 0.000 0.405 12.350 430.000 0.000 0.000 88.018 0.000 0.373 11.610 440.000 0.000 0.000 89.064 0.000 0.328 10.608 450.000 0.000 0.000 90.168 0.000 0.279 9.553 460.000 0.000 0.000 91.157 0.000 0.236 8.606 470.000 0.000 0.000 92.073 0.000 0.196 7.731 480.000 0.000 0.000 93.033 0.000 0.153 6.815 490.000 0.000 0.000 93.852 0.000 0.117 6.032 500.000 0.000 0.000 94.491 0.000 0.091 5.418 510.000 0.000 0.000 95.103 0.000 0.064 4.833 520.000 0.000 0.000 95.571 0.000 0.042 4.387 530.000 0.000 0.000 95.717 0.000 0.034 4.249 540.000 0.000 0.000 95.567 0.000 0.043 4.390 550.000 0.000 0.000 95.022 0.000 0.075 4.903 560.000 0.000 0.000 93.810 0.000 0.140 6.051 570.000 0.000 0.000 92.015 0.000 0.228 7.758 580.000 0.000 0.000 90.357 0.000 0.298 9.344 590.000 0.000 0.000 89.487 0.000 0.336 10.177 600.000 0.000 0.000 89.179 0.000 0.346 10.475 610.000 0.000 0.000 89.154 0.000 0.345 10.501 620.000 0.000 0.000 88.900 0.000 0.345 10.755 630.000 0.000 0.000 89.032 0.000 0.341 10.627 640.000 0.000 0.000 89.062 0.000 0.340 10.598 650.000 0.000 0.000 88.850 0.000 0.345 10.806 1 COMPARISON SPECTRA NUMBER 2 RESIDUAL 380.00 * 2 L S * 1.1753D-03 390.00 * 2 L ET * 2.2068D-03 400.00 * 2 L S * 3.0462D-03 410.00 * 2 L S * 3.4491D-03 420.00 * 2 L S * 3.3880D-03 430.00 * +2 L + + + + + + + + * 3.7445D-03 440.00 * 2 L S * 2.8740D-03 450.00 * 2 L ET * 2.1056D-03 460.00 * 2 L S * 1.0530D-03 470.00 * 2 L S *-3.4823D-05 480.00 * 2 L TE *-1.6486D-03 490.00 * 2 L TE *-3.2896D-03 500.00 * 2 L S *-3.8903D-03 510.00 * 2 L TE *-4.3410D-03 520.00 * 2 L S *-4.9161D-03 530.00 * 2 + L+ S + + + + + + + *-3.5194D-03 540.00 * 2 L S *-1.5865D-03 550.00 * LS *-2.4176D-04 560.00 *LS * 2.3992D-04 570.00 *S * 4.2693D-04 580.00 * * 4.7130D-04 590.00 * * 5.1157D-04 600.00 * * 5.8424D-04 610.00 * * 5.6301D-04 620.00 * * 5.1514D-04 630.00 * + + + + + + + + + * 4.0774D-04 640.00 * * 4.4883D-04 650.00 * * 3.8212D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 2 = 2.4459D-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 65.787 0.000 1.249 32.964 390.000 0.000 0.000 62.053 0.000 1.491 36.456 400.000 0.000 0.000 59.500 0.000 1.662 38.838 410.000 0.000 0.000 58.472 0.000 1.738 39.791 420.000 0.000 0.000 58.942 0.000 1.721 39.337 430.000 0.000 0.000 60.660 0.000 1.616 37.724 440.000 0.000 0.000 63.103 0.000 1.461 35.436 450.000 0.000 0.000 65.832 0.000 1.283 32.885 460.000 0.000 0.000 68.425 0.000 1.116 30.460 470.000 0.000 0.000 70.958 0.000 0.951 28.091 480.000 0.000 0.000 73.763 0.000 0.762 25.475 490.000 0.000 0.000 76.286 0.000 0.598 23.116 500.000 0.000 0.000 78.346 0.000 0.475 21.179 510.000 0.000 0.000 80.396 0.000 0.342 19.262 520.000 0.000 0.000 82.020 0.000 0.228 17.752 530.000 0.000 0.000 82.541 0.000 0.183 17.276 540.000 0.000 0.000 82.007 0.000 0.230 17.762 550.000 0.000 0.000 80.112 0.000 0.399 19.489 560.000 0.000 0.000 76.133 0.000 0.714 23.153 570.000 0.000 0.000 70.768 0.000 1.101 28.131 580.000 0.000 0.000 66.297 0.000 1.376 32.327 590.000 0.000 0.000 64.109 0.000 1.513 34.378 600.000 0.000 0.000 63.363 0.000 1.546 35.091 610.000 0.000 0.000 63.304 0.000 1.540 35.156 620.000 0.000 0.000 62.703 0.000 1.531 35.766 630.000 0.000 0.000 63.018 0.000 1.518 35.464 640.000 0.000 0.000 63.089 0.000 1.514 35.397 650.000 0.000 0.000 62.585 0.000 1.527 35.887 1 COMPARISON SPECTRA NUMBER 3 RESIDUAL 380.00 * 2 L S *-2.8222D-03 390.00 * 2 L S *-2.4022D-03 400.00 * 2L S *-2.0835D-03 410.00 * * S *-1.9163D-03 420.00 * * S *-1.6270D-03 430.00 * + 2 L + +S + + + + + + *-1.3694D-03 440.00 * 2 L S *-1.7424D-03 450.00 * 2 L S *-1.8930D-03 460.00 * 2 L S *-2.2695D-03 470.00 * 2 L S *-2.5153D-03 480.00 * 2 L TE *-2.9651D-03 490.00 * 2 L S *-3.3220D-03 500.00 * 2 L S *-3.2815D-03 510.00 * 2 L TE *-3.7539D-03 520.00 * 2 L TE *-3.7086D-03 530.00 * 2 + L + S + + + + + + + *-3.3755D-03 540.00 * 2 L S *-2.5232D-03 550.00 *2 LS *-1.7902D-03 560.00 **E *-1.5293D-03 570.00 *S *-1.5181D-03 580.00 * *-1.4454D-03 590.00 * *-1.4369D-03 600.00 * *-1.3479D-03 610.00 * *-1.2697D-03 620.00 * *-1.3014D-03 630.00 * + + + + + + + + + *-1.2192D-03 640.00 * *-1.1817D-03 650.00 * *-1.1360D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 3 = 2.3359D-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 56.940 0.000 1.790 41.270 390.000 0.000 0.000 52.922 0.000 2.104 44.973 400.000 0.000 0.000 50.241 0.000 2.323 47.436 410.000 0.000 0.000 49.175 0.000 2.419 48.406 420.000 0.000 0.000 49.660 0.000 2.400 47.940 430.000 0.000 0.000 51.450 0.000 2.268 46.282 440.000 0.000 0.000 54.036 0.000 2.070 43.893 450.000 0.000 0.000 56.986 0.000 1.838 41.176 460.000 0.000 0.000 59.848 0.000 1.615 38.537 470.000 0.000 0.000 62.703 0.000 1.391 35.906 480.000 0.000 0.000 65.935 0.000 1.127 32.939 490.000 0.000 0.000 68.905 0.000 0.894 30.201 500.000 0.000 0.000 71.375 0.000 0.715 27.909 510.000 0.000 0.000 73.877 0.000 0.520 25.603 520.000 0.000 0.000 75.892 0.000 0.349 23.759 530.000 0.000 0.000 76.545 0.000 0.281 23.174 540.000 0.000 0.000 75.876 0.000 0.353 23.772 550.000 0.000 0.000 73.522 0.000 0.607 25.871 560.000 0.000 0.000 68.709 0.000 1.066 30.225 570.000 0.000 0.000 62.471 0.000 1.609 35.920 580.000 0.000 0.000 57.482 0.000 1.975 40.543 590.000 0.000 0.000 55.105 0.000 2.153 42.742 600.000 0.000 0.000 54.305 0.000 2.192 43.502 610.000 0.000 0.000 54.243 0.000 2.184 43.573 620.000 0.000 0.000 53.605 0.000 2.166 44.229 630.000 0.000 0.000 53.940 0.000 2.151 43.909 640.000 0.000 0.000 54.016 0.000 2.146 43.838 650.000 0.000 0.000 53.481 0.000 2.160 44.359 1 COMPARISON SPECTRA NUMBER 4 RESIDUAL 380.00 * * TE *-3.9148D-03 390.00 * L 2 S *-4.0521D-03 400.00 * L 2 S *-4.1868D-03 410.00 * L 2 TE *-4.0725D-03 420.00 * L 2 TE *-3.4314D-03 430.00 *1 + L 2 + + S + + + + + + *-3.5571D-03 440.00 * L 2 S *-3.5040D-03 450.00 * * TE *-3.2033D-03 460.00 * 2 L S *-2.8623D-03 470.00 * 2 L TE *-2.5151D-03 480.00 * 2 L S *-1.8421D-03 490.00 * 2 L S *-1.2549D-03 500.00 * 2 L S *-8.2943D-04 510.00 * 2 L TE *-7.9866D-04 520.00 * 2 L S *-5.3353D-04 530.00 * 2 + L + + + + + + + + *-1.1132D-03 540.00 * 2 L S *-1.7007D-03 550.00 *2L S *-2.0146D-03 560.00 **E *-2.0904D-03 570.00 *S *-2.1609D-03 580.00 * *-2.1625D-03 590.00 * *-2.0864D-03 600.00 * *-2.0814D-03 610.00 * *-2.0039D-03 620.00 * *-1.9201D-03 630.00 * + + + + + + + + + *-1.8482D-03 640.00 * *-1.8142D-03 650.00 * *-1.7564D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 4 = 2.6458D-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 48.428 0.000 2.480 49.092 390.000 0.000 0.000 44.379 0.000 2.875 52.746 400.000 0.000 0.000 41.739 0.000 3.144 55.117 410.000 0.000 0.000 40.702 0.000 3.261 56.036 420.000 0.000 0.000 41.170 0.000 3.241 55.588 430.000 0.000 0.000 42.919 0.000 3.082 53.999 440.000 0.000 0.000 45.485 0.000 2.839 51.676 450.000 0.000 0.000 48.470 0.000 2.547 48.984 460.000 0.000 0.000 51.426 0.000 2.260 46.314 470.000 0.000 0.000 54.435 0.000 1.968 43.597 480.000 0.000 0.000 57.919 0.000 1.613 40.468 490.000 0.000 0.000 61.194 0.000 1.293 37.513 500.000 0.000 0.000 63.971 0.000 1.045 34.985 510.000 0.000 0.000 66.837 0.000 0.767 32.396 520.000 0.000 0.000 69.187 0.000 0.519 30.294 530.000 0.000 0.000 69.959 0.000 0.418 29.623 540.000 0.000 0.000 69.168 0.000 0.524 30.308 550.000 0.000 0.000 66.419 0.000 0.893 32.688 560.000 0.000 0.000 60.956 0.000 1.541 37.503 570.000 0.000 0.000 54.166 0.000 2.273 43.561 580.000 0.000 0.000 48.961 0.000 2.740 48.298 590.000 0.000 0.000 46.544 0.000 2.963 50.493 600.000 0.000 0.000 45.742 0.000 3.008 51.249 610.000 0.000 0.000 45.681 0.000 2.996 51.323 620.000 0.000 0.000 45.049 0.000 2.966 51.986 630.000 0.000 0.000 45.383 0.000 2.948 51.669 640.000 0.000 0.000 45.458 0.000 2.942 51.599 650.000 0.000 0.000 44.926 0.000 2.956 52.118 1 COMPARISON SPECTRA NUMBER 5 RESIDUAL 380.00 * L 2 S * 6.5484D-04 390.00 *1 L 2 S * 5.9374D-04 400.00 *1 L 2 S * 6.5764D-04 410.00 *1 L 2 S * 8.9431D-04 420.00 *1 L 2 S * 1.2891D-03 430.00 *1 +L + + S + + + + + + * 1.0028D-03 440.00 *1 L 2 S * 9.2367D-04 450.00 *1 L 2 S * 8.2427D-04 460.00 *1 L 2 S * 7.4339D-04 470.00 *1 L 2 S * 5.5746D-04 480.00 *1 2L S * 6.3889D-04 490.00 * 2 L S * 6.5754D-04 500.00 * 2 L ET * 9.3120D-04 510.00 * 2 L S * 1.1014D-03 520.00 * 2 L ET * 8.8537D-04 530.00 * 2 + L S+ + + + + + + + * 8.2154D-04 540.00 * 2 L S * 8.0819D-04 550.00 *2L S * 8.9576D-04 560.00 *S * 8.6036D-04 570.00 *T * 7.9957D-04 580.00 * * 7.2001D-04 590.00 * * 6.6259D-04 600.00 * * 5.8295D-04 610.00 * * 5.5967D-04 620.00 * * 5.5792D-04 630.00 * + + + + + + + + + * 5.1985D-04 640.00 * * 5.5043D-04 650.00 * * 6.1977D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 5 = 8.1266D-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 40.306 0.000 3.387 56.307 390.000 0.000 0.000 36.440 0.000 3.874 59.686 400.000 0.000 0.000 33.974 0.000 4.200 61.826 410.000 0.000 0.000 33.017 0.000 4.342 62.641 420.000 0.000 0.000 33.446 0.000 4.322 62.232 430.000 0.000 0.000 35.067 0.000 4.132 60.801 440.000 0.000 0.000 37.480 0.000 3.839 58.680 450.000 0.000 0.000 40.340 0.000 3.479 56.181 460.000 0.000 0.000 43.230 0.000 3.118 53.652 470.000 0.000 0.000 46.231 0.000 2.742 51.026 480.000 0.000 0.000 49.787 0.000 2.275 47.938 490.000 0.000 0.000 53.207 0.000 1.845 44.949 500.000 0.000 0.000 56.165 0.000 1.505 42.330 510.000 0.000 0.000 59.284 0.000 1.116 39.600 520.000 0.000 0.000 61.892 0.000 0.761 37.346 530.000 0.000 0.000 62.762 0.000 0.616 36.622 540.000 0.000 0.000 61.870 0.000 0.769 37.361 550.000 0.000 0.000 58.814 0.000 1.297 39.889 560.000 0.000 0.000 52.929 0.000 2.195 44.876 570.000 0.000 0.000 45.932 0.000 3.163 50.905 580.000 0.000 0.000 40.795 0.000 3.747 55.458 590.000 0.000 0.000 38.469 0.000 4.018 57.512 600.000 0.000 0.000 37.708 0.000 4.070 58.222 610.000 0.000 0.000 37.652 0.000 4.053 58.295 620.000 0.000 0.000 37.060 0.000 4.004 58.936 630.000 0.000 0.000 37.375 0.000 3.985 58.640 640.000 0.000 0.000 37.447 0.000 3.977 58.576 650.000 0.000 0.000 36.946 0.000 3.989 59.065 1 COMPARISON SPECTRA NUMBER 6 RESIDUAL 380.00 *1 L 2 S * 2.7198D-03 390.00 *1 L 2 S * 2.3358D-03 400.00 *1 L 2 S * 1.8270D-03 410.00 *1 L 2 S * 2.2490D-03 420.00 *1 L 2 S * 1.9003D-03 430.00 *1 L+ + 2 + S + + + + + + * 1.5872D-03 440.00 *1 L 2 S * 1.6380D-03 450.00 *1 L 2 S * 1.7112D-03 460.00 *1 L 2 S * 1.7985D-03 470.00 *1 L 2 S * 1.8898D-03 480.00 *1 L 2 S * 2.4076D-03 490.00 *1 L 2 S * 3.0877D-03 500.00 * L2 S * 3.3037D-03 510.00 * 2 L ET * 3.7673D-03 520.00 * 2 L ET * 3.4686D-03 530.00 * 2L+ ET + + + + + + + + * 3.2138D-03 540.00 * * S * 2.5460D-03 550.00 ** S * 2.1581D-03 560.00 *S * 1.7288D-03 570.00 *T * 1.5649D-03 580.00 * * 1.6018D-03 590.00 * * 1.6093D-03 600.00 * * 1.6443D-03 610.00 * * 1.5199D-03 620.00 * * 1.5311D-03 630.00 * + + + + + + + + + * 1.4835D-03 640.00 * * 1.4107D-03 650.00 * * 1.2909D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 6 = 2.3000D-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 32.666 0.000 4.617 62.718 390.000 0.000 0.000 29.155 0.000 5.213 65.632 400.000 0.000 0.000 26.961 0.000 5.606 67.433 410.000 0.000 0.000 26.118 0.000 5.777 68.105 420.000 0.000 0.000 26.493 0.000 5.757 67.750 430.000 0.000 0.000 27.924 0.000 5.534 66.542 440.000 0.000 0.000 30.084 0.000 5.183 64.734 450.000 0.000 0.000 32.689 0.000 4.741 62.570 460.000 0.000 0.000 35.373 0.000 4.292 60.336 470.000 0.000 0.000 38.216 0.000 3.813 57.971 480.000 0.000 0.000 41.663 0.000 3.202 55.135 490.000 0.000 0.000 45.058 0.000 2.627 52.315 500.000 0.000 0.000 48.056 0.000 2.166 49.778 510.000 0.000 0.000 51.290 0.000 1.624 47.086 520.000 0.000 0.000 54.054 0.000 1.118 44.828 530.000 0.000 0.000 54.991 0.000 0.908 44.101 540.000 0.000 0.000 54.030 0.000 1.129 44.841 550.000 0.000 0.000 50.781 0.000 1.884 47.335 560.000 0.000 0.000 44.742 0.000 3.121 52.137 570.000 0.000 0.000 37.893 0.000 4.389 57.718 580.000 0.000 0.000 33.081 0.000 5.111 61.808 590.000 0.000 0.000 30.956 0.000 5.438 63.606 600.000 0.000 0.000 30.270 0.000 5.495 64.235 610.000 0.000 0.000 30.221 0.000 5.471 64.308 620.000 0.000 0.000 29.697 0.000 5.396 64.907 630.000 0.000 0.000 29.979 0.000 5.375 64.646 640.000 0.000 0.000 30.043 0.000 5.367 64.590 650.000 0.000 0.000 29.596 0.000 5.375 65.029 1 COMPARISON SPECTRA NUMBER 7 RESIDUAL 380.00 * 1 L 2 S * 1.3655D-03 390.00 * 1 L 2 S * 1.0412D-03 400.00 * 1 L 2 S * 7.8902D-04 410.00 * 1 L 2 S * 9.5896D-04 420.00 * 1 L 2 S * 4.2978D-04 430.00 * 1 L + + 2 + S + + + + + + * 3.7109D-04 440.00 * 1 L 2 S * 3.0552D-04 450.00 * 1 L 2 S * 4.0764D-04 460.00 * 1 L 2 S * 4.9733D-04 470.00 * 1 L 2 S * 4.3504D-04 480.00 * 1 L 2 ET * 7.9582D-04 490.00 *1 L 2 S * 1.3848D-03 500.00 *1 L 2 S * 1.1719D-03 510.00 * L 2 S * 1.4902D-03 520.00 * L 2 S * 1.3536D-03 530.00 * L 2+ S + + + + + + + + * 1.1615D-03 540.00 * L2 S * 4.3647D-04 550.00 *L2S * 7.8683D-05 560.00 *S *-4.0714D-05 570.00 *S *-1.3367D-04 580.00 * *-6.9724D-05 590.00 * *-6.4050D-05 600.00 * *-1.0827D-04 610.00 * *-1.3509D-04 620.00 * *-1.0841D-04 630.00 * + + + + + + + + + *-7.0025D-05 640.00 * *-1.4782D-04 650.00 * *-1.5258D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 7 = 7.6341D-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 21.824 0.000 7.681 70.495 390.000 0.000 0.000 19.111 0.000 8.509 72.380 400.000 0.000 0.000 17.465 0.000 9.043 73.492 410.000 0.000 0.000 16.842 0.000 9.276 73.883 420.000 0.000 0.000 17.113 0.000 9.261 73.626 430.000 0.000 0.000 18.173 0.000 8.969 72.858 440.000 0.000 0.000 19.805 0.000 8.497 71.698 450.000 0.000 0.000 21.827 0.000 7.884 70.289 460.000 0.000 0.000 23.970 0.000 7.242 68.788 470.000 0.000 0.000 26.312 0.000 6.537 67.151 480.000 0.000 0.000 29.259 0.000 5.600 65.142 490.000 0.000 0.000 32.273 0.000 4.686 63.041 500.000 0.000 0.000 35.028 0.000 3.931 61.041 510.000 0.000 0.000 38.119 0.000 3.006 58.875 520.000 0.000 0.000 40.871 0.000 2.105 57.024 530.000 0.000 0.000 41.835 0.000 1.720 56.445 540.000 0.000 0.000 40.844 0.000 2.126 57.030 550.000 0.000 0.000 37.585 0.000 3.472 58.943 560.000 0.000 0.000 31.906 0.000 5.543 62.551 570.000 0.000 0.000 25.967 0.000 7.489 66.543 580.000 0.000 0.000 22.085 0.000 8.496 69.419 590.000 0.000 0.000 20.432 0.000 8.939 70.630 600.000 0.000 0.000 19.912 0.000 9.001 71.087 610.000 0.000 0.000 19.877 0.000 8.962 71.161 620.000 0.000 0.000 19.495 0.000 8.821 71.684 630.000 0.000 0.000 19.707 0.000 8.799 71.494 640.000 0.000 0.000 19.756 0.000 8.789 71.455 650.000 0.000 0.000 19.422 0.000 8.784 71.794 1 COMPARISON SPECTRA NUMBER 8 RESIDUAL 380.00 * * 2 S * 6.1336D-04 390.00 * L1 2 ET * 7.5877D-04 400.00 * L1 2 S * 1.0667D-03 410.00 * L 1 2 S * 1.0263D-03 420.00 * L 1 2 S * 9.3481D-04 430.00 * L1 + + 2 + S + + + + + + * 9.6607D-04 440.00 * L1 2 S * 9.1745D-04 450.00 * * 2 S * 9.5682D-04 460.00 * 1L 2 S * 8.7866D-04 470.00 * 1 L 2 S * 7.3255D-04 480.00 * 1 L 2 S * 8.3072D-04 490.00 * 1 L 2 S * 1.3340D-04 500.00 * 1 L 2 S * 3.9593D-05 510.00 *1 L 2 S *-3.1576D-04 520.00 * L 2 S *-1.7143D-06 530.00 * L 2+ S + + + + + + + + * 1.2079D-04 540.00 * L 2 S * 4.3262D-04 550.00 * 2S * 4.6273D-04 560.00 *S * 4.1247D-04 570.00 *T * 4.0133D-04 580.00 * * 2.5380D-04 590.00 * * 4.6581D-05 600.00 * *-8.2216D-05 610.00 * *-1.1309D-04 620.00 * *-1.8130D-04 630.00 * + + + + + + + + + *-2.5411D-04 640.00 * *-2.3627D-04 650.00 * *-2.3086D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 8 = 6.1597D-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 13.421 0.000 12.951 73.628 390.000 0.000 0.000 11.557 0.000 14.108 74.335 400.000 0.000 0.000 10.454 0.000 14.840 74.706 410.000 0.000 0.000 10.040 0.000 15.160 74.800 420.000 0.000 0.000 10.214 0.000 15.154 74.632 430.000 0.000 0.000 10.915 0.000 14.769 74.316 440.000 0.000 0.000 12.013 0.000 14.129 73.858 450.000 0.000 0.000 13.406 0.000 13.275 73.319 460.000 0.000 0.000 14.921 0.000 12.359 72.720 470.000 0.000 0.000 16.624 0.000 11.324 72.052 480.000 0.000 0.000 18.847 0.000 9.889 71.263 490.000 0.000 0.000 21.206 0.000 8.443 70.351 500.000 0.000 0.000 23.434 0.000 7.211 69.355 510.000 0.000 0.000 26.047 0.000 5.631 68.322 520.000 0.000 0.000 28.484 0.000 4.023 67.493 530.000 0.000 0.000 29.376 0.000 3.311 67.313 540.000 0.000 0.000 28.457 0.000 4.062 67.481 550.000 0.000 0.000 25.532 0.000 6.466 68.002 560.000 0.000 0.000 20.808 0.000 9.911 69.281 570.000 0.000 0.000 16.279 0.000 12.872 70.849 580.000 0.000 0.000 13.526 0.000 14.267 72.207 590.000 0.000 0.000 12.391 0.000 14.862 72.746 600.000 0.000 0.000 12.044 0.000 14.928 73.028 610.000 0.000 0.000 12.025 0.000 14.864 73.111 620.000 0.000 0.000 11.785 0.000 14.620 73.595 630.000 0.000 0.000 11.925 0.000 14.599 73.476 640.000 0.000 0.000 11.958 0.000 14.585 73.456 650.000 0.000 0.000 11.740 0.000 14.557 73.703 1 COMPARISON SPECTRA NUMBER 9 RESIDUAL 380.00 * L 1 2 TE *-5.3218D-04 390.00 *L 1 2 S *-6.5250D-04 400.00 *L 1 2 S *-5.5948D-04 410.00 * L 1 2 S *-9.6264D-04 420.00 * L 1 2 S *-9.9745D-04 430.00 * L 1 + + 2 + S + + + + + + *-9.5598D-04 440.00 * L 1 2 S *-5.9715D-04 450.00 * L 1 2 S *-4.2066D-04 460.00 * L 1 2 S *-2.0294D-04 470.00 * L 1 2 S * 1.1916D-04 480.00 * L 1 2 S *-2.1453D-04 490.00 * L1 2 S *-3.7233D-04 500.00 * 1L 2 S *-4.9682D-04 510.00 * 1L 2 S *-6.3556D-04 520.00 *1 L 2 S *-3.9139D-04 530.00 * L 2+ S + + + + + + + + *-4.8919D-04 540.00 *L 2 S *-6.1030D-04 550.00 * *E *-7.5359D-04 560.00 *S *-7.6858D-04 570.00 *E *-6.1959D-04 580.00 * *-5.3007D-04 590.00 * *-3.6505D-04 600.00 * *-2.8532D-04 610.00 * *-1.2220D-04 620.00 * *-9.8484D-05 630.00 * + + + + + + + + + *-7.8906D-05 640.00 * * 3.5432D-05 650.00 * * 4.4827D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 9 = 5.5881D-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 7.965 0.000 21.004 71.031 390.000 0.000 0.000 6.761 0.000 22.552 70.687 400.000 0.000 0.000 6.062 0.000 23.516 70.422 410.000 0.000 0.000 5.801 0.000 23.938 70.260 420.000 0.000 0.000 5.906 0.000 23.945 70.149 430.000 0.000 0.000 6.343 0.000 23.454 70.203 440.000 0.000 0.000 7.038 0.000 22.621 70.341 450.000 0.000 0.000 7.939 0.000 21.482 70.579 460.000 0.000 0.000 8.940 0.000 20.236 70.825 470.000 0.000 0.000 10.094 0.000 18.789 71.117 480.000 0.000 0.000 11.655 0.000 16.711 71.634 490.000 0.000 0.000 13.368 0.000 14.544 72.089 500.000 0.000 0.000 15.033 0.000 12.641 72.325 510.000 0.000 0.000 17.080 0.000 10.091 72.829 520.000 0.000 0.000 19.092 0.000 7.368 73.540 530.000 0.000 0.000 19.870 0.000 6.119 74.011 540.000 0.000 0.000 19.067 0.000 7.436 73.497 550.000 0.000 0.000 16.607 0.000 11.493 71.900 560.000 0.000 0.000 12.964 0.000 16.873 70.163 570.000 0.000 0.000 9.770 0.000 21.111 69.119 580.000 0.000 0.000 7.962 0.000 22.948 69.090 590.000 0.000 0.000 7.235 0.000 23.715 69.050 600.000 0.000 0.000 7.021 0.000 23.779 69.200 610.000 0.000 0.000 7.012 0.000 23.685 69.303 620.000 0.000 0.000 6.877 0.000 23.313 69.810 630.000 0.000 0.000 6.963 0.000 23.294 69.742 640.000 0.000 0.000 6.984 0.000 23.278 69.738 650.000 0.000 0.000 6.852 0.000 23.218 69.929 1 COMPARISON SPECTRA NUMBER 10 RESIDUAL 380.00 *L 1 2 S *-4.9221D-04 390.00 *L 1 2 S *-3.5576D-04 400.00 *L 1 2 S *-3.1522D-04 410.00 *L 1 2 S *-8.1801D-04 420.00 *L 1 2 S *-6.9328D-04 430.00 *L + 1 + 2 + S + + + + + + *-4.3881D-04 440.00 *L 1 2 S *-2.1058D-04 450.00 *L 1 2 S *-3.1200D-04 460.00 * L 1 2 S *-2.6184D-04 470.00 * L 1 2 S *-2.6213D-04 480.00 * L 1 2 S *-8.2512D-04 490.00 * L 1 2 S *-9.9573D-04 500.00 * L 1 2 S *-1.1278D-03 510.00 * L1 2 S *-1.2257D-03 520.00 * * 2 S *-1.1836D-03 530.00 ** 2 +E + + + + + + + + *-9.2759D-04 540.00 * 2S *-2.8288D-04 550.00 *2S *-8.3094D-05 560.00 *S * 4.0450D-04 570.00 * * 5.9683D-04 580.00 * * 5.7733D-04 590.00 * * 6.0116D-04 600.00 * * 6.8383D-04 610.00 * * 6.3958D-04 620.00 * * 6.4520D-04 630.00 * + + + + + + + + + * 6.6015D-04 640.00 * * 5.7176D-04 650.00 * * 5.8021D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 10 = 6.9313D-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 4.863 0.000 31.075 64.062 390.000 0.000 0.000 4.077 0.000 32.956 62.968 400.000 0.000 0.000 3.628 0.000 34.108 62.264 410.000 0.000 0.000 3.461 0.000 34.612 61.927 420.000 0.000 0.000 3.525 0.000 34.631 61.845 430.000 0.000 0.000 3.801 0.000 34.057 62.142 440.000 0.000 0.000 4.246 0.000 33.070 62.684 450.000 0.000 0.000 4.833 0.000 31.693 63.474 460.000 0.000 0.000 5.498 0.000 30.158 64.344 470.000 0.000 0.000 6.282 0.000 28.336 65.382 480.000 0.000 0.000 7.378 0.000 25.635 66.987 490.000 0.000 0.000 8.619 0.000 22.723 68.659 500.000 0.000 0.000 9.857 0.000 20.087 70.056 510.000 0.000 0.000 11.454 0.000 16.399 72.147 520.000 0.000 0.000 13.114 0.000 12.265 74.621 530.000 0.000 0.000 13.795 0.000 10.295 75.909 540.000 0.000 0.000 13.090 0.000 12.372 74.538 550.000 0.000 0.000 11.022 0.000 18.485 70.493 560.000 0.000 0.000 8.231 0.000 25.961 65.808 570.000 0.000 0.000 5.993 0.000 31.379 62.628 580.000 0.000 0.000 4.807 0.000 33.574 61.619 590.000 0.000 0.000 4.340 0.000 34.473 61.187 600.000 0.000 0.000 4.207 0.000 34.533 61.260 610.000 0.000 0.000 4.204 0.000 34.413 61.382 620.000 0.000 0.000 4.130 0.000 33.931 61.938 630.000 0.000 0.000 4.184 0.000 33.916 61.900 640.000 0.000 0.000 4.197 0.000 33.897 61.906 650.000 0.000 0.000 4.118 0.000 33.809 62.073 1 COMPARISON SPECTRA NUMBER 11 RESIDUAL 380.00 * 2 1 S *-1.7654D-03 390.00 * 2 1 S *-1.5732D-03 400.00 * 2 1 S *-2.2334D-03 410.00 * 2 1 S *-3.1352D-03 420.00 * 2 1 S *-3.0457D-03 430.00 * + 2 + 1 + S+ + + + + + *-2.6490D-03 440.00 * 2 1 S *-2.2238D-03 450.00 * 2 1 S *-2.3941D-03 460.00 * 2 1 S *-1.9967D-03 470.00 *L * S *-9.2869D-04 480.00 *L 12 S *-3.4705D-04 490.00 *L 1 2 S * 4.4693D-04 500.00 *L 1 2 S * 6.4784D-04 510.00 *L 1 2 S * 1.0379D-03 520.00 * 1 2 S * 1.0586D-03 530.00 *1 2 S + + + + + + + + + * 7.4487D-04 540.00 *1 2S * 1.7026D-04 550.00 *2S *-1.9363D-04 560.00 *S *-3.4611D-04 570.00 *E *-4.1160D-04 580.00 * *-4.3272D-04 590.00 * *-4.1601D-04 600.00 * *-4.3502D-04 610.00 * *-4.9483D-04 620.00 * *-5.3606D-04 630.00 * + + + + + + + + + *-4.2593D-04 640.00 * *-4.1844D-04 650.00 * *-4.1809D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 11 = 1.4896D-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 2.033 0.000 52.804 45.163 390.000 0.000 0.000 1.670 0.000 54.850 43.480 400.000 0.000 0.000 1.468 0.000 56.068 42.464 410.000 0.000 0.000 1.393 0.000 56.596 42.011 420.000 0.000 0.000 1.418 0.000 56.627 41.955 430.000 0.000 0.000 1.539 0.000 56.039 42.422 440.000 0.000 0.000 1.738 0.000 55.005 43.257 450.000 0.000 0.000 2.008 0.000 53.521 44.471 460.000 0.000 0.000 2.324 0.000 51.812 45.863 470.000 0.000 0.000 2.712 0.000 49.706 47.583 480.000 0.000 0.000 3.286 0.000 46.405 50.308 490.000 0.000 0.000 3.977 0.000 42.609 53.414 500.000 0.000 0.000 4.703 0.000 38.945 56.352 510.000 0.000 0.000 5.735 0.000 33.365 60.900 520.000 0.000 0.000 6.947 0.000 26.404 66.648 530.000 0.000 0.000 7.513 0.000 22.786 69.701 540.000 0.000 0.000 6.925 0.000 26.596 66.479 550.000 0.000 0.000 5.377 0.000 36.645 57.978 560.000 0.000 0.000 3.663 0.000 46.955 49.382 570.000 0.000 0.000 2.506 0.000 53.332 44.162 580.000 0.000 0.000 1.961 0.000 55.658 42.381 590.000 0.000 0.000 1.753 0.000 56.582 41.665 600.000 0.000 0.000 1.698 0.000 56.627 41.676 610.000 0.000 0.000 1.698 0.000 56.495 41.807 620.000 0.000 0.000 1.676 0.000 55.951 42.373 630.000 0.000 0.000 1.698 0.000 55.943 42.359 640.000 0.000 0.000 1.704 0.000 55.923 42.373 650.000 0.000 0.000 1.673 0.000 55.813 42.514 1 COMPARISON SPECTRA NUMBER 12 RESIDUAL 380.00 * 2 1 S * 1.5427D-03 390.00 * 2 1 S * 1.3757D-03 400.00 * 2 1 ET * 1.8503D-03 410.00 * 2 1 S * 2.8991D-03 420.00 * 2 1 ET * 2.8335D-03 430.00 * + 2 + 1 + S+ + + + + + * 2.4002D-03 440.00 * 2 1 S * 1.8615D-03 450.00 * 2 1 S * 1.9772D-03 460.00 * 2 1 ET * 1.5721D-03 470.00 * 2 1 S * 6.4132D-04 480.00 * 2 1 S * 4.5774D-04 490.00 * 2 1 S *-2.1748D-05 500.00 * 2 1 S *-7.2420D-05 510.00 * 12 S *-2.8817D-04 520.00 * 1 2 S *-4.2306D-04 530.00 * 1 2 S + + + + + + + + + *-2.4875D-04 540.00 *12S *-1.1514D-05 550.00 **S * 2.6795D-04 560.00 *S * 2.0555D-04 570.00 * * 1.4369D-04 580.00 * * 1.6227D-04 590.00 * * 1.2273D-04 600.00 * * 1.0122D-04 610.00 * * 1.3301D-04 620.00 * * 1.6477D-04 630.00 * + + + + + + + + + * 7.3300D-05 640.00 * * 7.8903D-05 650.00 * * 7.3645D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 12 = 1.2548D-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 1.255 0.000 64.751 33.994 390.000 0.000 0.000 1.020 0.000 66.582 32.398 400.000 0.000 0.000 0.891 0.000 67.656 31.453 410.000 0.000 0.000 0.844 0.000 68.119 31.038 420.000 0.000 0.000 0.859 0.000 68.148 30.993 430.000 0.000 0.000 0.935 0.000 67.637 31.429 440.000 0.000 0.000 1.061 0.000 66.728 32.211 450.000 0.000 0.000 1.235 0.000 65.406 33.359 460.000 0.000 0.000 1.442 0.000 63.860 34.698 470.000 0.000 0.000 1.700 0.000 61.917 36.383 480.000 0.000 0.000 2.095 0.000 58.786 39.119 490.000 0.000 0.000 2.586 0.000 55.052 42.362 500.000 0.000 0.000 3.118 0.000 51.310 45.572 510.000 0.000 0.000 3.919 0.000 45.313 50.768 520.000 0.000 0.000 4.937 0.000 37.289 57.774 530.000 0.000 0.000 5.451 0.000 32.856 61.693 540.000 0.000 0.000 4.915 0.000 37.519 57.566 550.000 0.000 0.000 3.610 0.000 48.899 47.490 560.000 0.000 0.000 2.330 0.000 59.354 38.316 570.000 0.000 0.000 1.544 0.000 65.277 33.179 580.000 0.000 0.000 1.194 0.000 67.335 31.472 590.000 0.000 0.000 1.062 0.000 68.139 30.799 600.000 0.000 0.000 1.028 0.000 68.173 30.798 610.000 0.000 0.000 1.029 0.000 68.057 30.914 620.000 0.000 0.000 1.018 0.000 67.571 31.411 630.000 0.000 0.000 1.032 0.000 67.565 31.403 640.000 0.000 0.000 1.036 0.000 67.548 31.416 650.000 0.000 0.000 1.017 0.000 67.447 31.536