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 Co-solí Jindøich Èapek METAL1 METAL2 LIGAND1 LIGAND2 PROTON HYDROXO ******** ******** ********* ********* ******** ********* CO ABSENT META ABSENT ABSENT ABSENT SPECIES FORMULA LOG BETA F OR V MOL.ABS. 1 CO(1)META(1).................. 7.2000 VARY VARY 2 CO(1)META(2).................. 12.2000 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. CO 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 18 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 0.3486 0.3272 0.3216 0.3299 0.3533 0.3882 0.4326 0.4976 0.5700 0.6352 0.6997 0.7186 0.6638 0.6063 0.5351 0.3774 0.1895 0.0762 0.0301 0.0146 0.0094 0.0077 0.0070 0.0066 0.0063 0.0062 0.0061 0.0059 2 0.3568 0.3417 0.3405 0.3514 0.3761 0.4093 0.4508 0.5102 0.5755 0.6322 0.6852 0.6929 0.6321 0.5695 0.4971 0.3487 0.1752 0.0710 0.0289 0.0148 0.0100 0.0083 0.0078 0.0076 0.0074 0.0073 0.0072 0.0069 3 0.3616 0.3533 0.3567 0.3704 0.3959 0.4284 0.4666 0.5201 0.5785 0.6266 0.6679 0.6648 0.5982 0.5310 0.4575 0.3196 0.1615 0.0667 0.0284 0.0155 0.0110 0.0095 0.0090 0.0087 0.0084 0.0083 0.0081 0.0078 4 0.3673 0.3655 0.3737 0.3901 0.4164 0.4485 0.4830 0.5307 0.5821 0.6216 0.6510 0.6368 0.5642 0.4923 0.4170 0.2892 0.1461 0.0605 0.0259 0.0140 0.0098 0.0083 0.0076 0.0073 0.0071 0.0070 0.0068 0.0065 5 0.3739 0.3788 0.3916 0.4104 0.4383 0.4694 0.5001 0.5418 0.5862 0.6167 0.6337 0.6083 0.5297 0.4522 0.3757 0.2579 0.1303 0.0544 0.0235 0.0129 0.0093 0.0080 0.0076 0.0074 0.0073 0.0072 0.0071 0.0070 6 0.3794 0.3905 0.4077 0.4293 0.4590 0.4893 0.5169 0.5532 0.5911 0.6138 0.6197 0.5842 0.5000 0.4175 0.3400 0.2310 0.1174 0.0501 0.0227 0.0133 0.0100 0.0089 0.0086 0.0084 0.0084 0.0084 0.0084 0.0084 7 0.3837 0.4018 0.4239 0.4491 0.4801 0.5095 0.5332 0.5635 0.5940 0.6076 0.6011 0.5538 0.4638 0.3762 0.2965 0.1979 0.1001 0.0428 0.0191 0.0108 0.0079 0.0068 0.0064 0.0062 0.0061 0.0060 0.0058 0.0057 8 0.3919 0.4197 0.4495 0.4799 0.5131 0.5408 0.5587 0.5811 0.6009 0.6016 0.5771 0.5137 0.4152 0.3209 0.2394 0.1556 0.0800 0.0367 0.0186 0.0120 0.0095 0.0085 0.0081 0.0078 0.0077 0.0075 0.0074 0.0072 9 0.4007 0.4358 0.4717 0.5055 0.5401 0.5655 0.5794 0.5946 0.6059 0.5965 0.5581 0.4830 0.3789 0.2798 0.1976 0.1248 0.0658 0.0327 0.0186 0.0132 0.0110 0.0100 0.0096 0.0094 0.0093 0.0092 0.0092 0.0089 10 0.4036 0.4448 0.4858 0.5227 0.5577 0.5816 0.5910 0.6006 0.6050 0.5875 0.5388 0.4551 0.3480 0.2469 0.1657 0.1011 0.0543 0.0287 0.0174 0.0129 0.0110 0.0102 0.0097 0.0095 0.0093 0.0092 0.0091 0.0089 11 0.4049 0.4507 0.4954 0.5343 0.5693 0.5907 0.5962 0.6012 0.6003 0.5762 0.5202 0.4310 0.3231 0.2223 0.1428 0.0843 0.0457 0.0251 0.0158 0.0119 0.0102 0.0094 0.0090 0.0087 0.0085 0.0084 0.0082 0.0080 12 0.4058 0.4560 0.5048 0.5457 0.5806 0.5985 0.5995 0.6000 0.5934 0.5626 0.5004 0.4073 0.2998 0.2012 0.1250 0.0725 0.0404 0.0236 0.0159 0.0128 0.0113 0.0106 0.0102 0.0098 0.0097 0.0095 0.0093 0.0091 13 0.4044 0.4583 0.5106 0.5531 0.5875 0.6014 0.5979 0.5941 0.5823 0.5458 0.4783 0.3828 0.2768 0.1818 0.1097 0.0622 0.0348 0.0208 0.0143 0.0116 0.0103 0.0098 0.0095 0.0092 0.0091 0.0090 0.0089 0.0087 14 0.4040 0.4616 0.5175 0.5615 0.5949 0.6040 0.5955 0.5873 0.5701 0.5280 0.4553 0.3584 0.2548 0.1643 0.0969 0.0543 0.0307 0.0189 0.0135 0.0112 0.0100 0.0094 0.0091 0.0088 0.0087 0.0086 0.0085 0.0082 15 0.4046 0.4643 0.5221 0.5669 0.5996 0.6064 0.5949 0.5842 0.5639 0.5186 0.4431 0.3454 0.2434 0.1556 0.0911 0.0511 0.0296 0.0189 0.0140 0.0117 0.0106 0.0100 0.0096 0.0092 0.0090 0.0088 0.0086 0.0084 16 0.4040 0.4647 0.5236 0.5689 0.6013 0.6066 0.5939 0.5820 0.5603 0.5136 0.4367 0.3388 0.2375 0.1513 0.0882 0.0495 0.0288 0.0183 0.0134 0.0114 0.0103 0.0098 0.0095 0.0094 0.0092 0.0092 0.0090 0.0088 17 0.4028 0.4641 0.5232 0.5688 0.6010 0.6058 0.5925 0.5801 0.5577 0.5103 0.4330 0.3351 0.2343 0.1487 0.0865 0.0485 0.0282 0.0183 0.0139 0.0119 0.0110 0.0105 0.0103 0.0101 0.0101 0.0100 0.0097 0.0094 18 0.4039 0.4651 0.5243 0.5698 0.6020 0.6064 0.5927 0.5799 0.5572 0.5096 0.4320 0.3342 0.2336 0.1485 0.0865 0.0487 0.0285 0.0185 0.0138 0.0118 0.0107 0.0101 0.0098 0.0096 0.0095 0.0094 0.0094 0.0090 TRACE= 3.655064 FOR SECOND MOMENT OF ABSORBANCE MATRIX (SQUARE MATRIX) OF N= 28 COLUMNS AND 18 ROWS I(RANK) EIGENVALUE SUM OF EIGENV. TRACE MINUS SUM OF E. DEGREE OF FR. RESID.STAND.DEV. 1 3.513899 3.513899 0.141164 27 0.072307 2 0.140554 3.654453 0.000610 26 0.004846 3 0.000604 3.655057 0.000007 25 0.000524 4 0.000005 3.655062 0.000001 24 0.000249 5 0.000001 3.655064 0.000000 23 0.000123 6 0.000000 3.655064 0.000000 22 0.000085 7 0.000000 3.655064 0.000000 21 0.000075 8 0.000000 3.655064 0.000000 20 0.000069 9 0.000000 3.655064 0.000000 19 0.000063 10 0.000000 3.655064 0.000000 18 0.000062 11 0.000000 3.655064 0.000000 17 0.000060 12 0.000000 3.655064 0.000000 16 0.000059 13 0.000000 3.655064 0.000000 15 0.000057 14 0.000000 3.655064 0.000000 14 0.000055 15 0.000000 3.655064 0.000000 13 0.000054 16 0.000000 3.655064 0.000000 12 0.000053 17 0.000000 3.655064 0.000000 11 0.000051 18 0.000000 3.655064 0.000000 10 0.000049 19 0.000000 3.655064 0.000000 9 0.000048 20 0.000000 3.655064 0.000000 8 0.000047 21 0.000000 3.655064 0.000000 7 0.000046 22 0.000000 3.655064 0.000000 6 0.000045 23 0.000000 3.655064 0.000000 5 0.000043 24 0.000000 3.655064 0.000000 4 0.000042 25 0.000000 3.655064 0.000000 3 0.000040 26 0.000000 3.655064 0.000000 2 0.000038 27 0.000000 3.655064 0.000000 1 0.000037 SEARCH OF FATAL ABSORBANCE VALUES AND FOLLOWING CORRECTIONS SOL. WAVELENGTH AND CORRECTION 7 18 0.002 19 0.002 20 0.002 21 0.002 22 0.002 23 0.002 24 0.002 25 0.002 26 0.002 27 0.002 28 0.002 TRACE= 3.655092 FOR SECOND MOMENT OF ABSORBANCE MATRIX (SQUARE MATRIX) OF N= 28 COLUMNS AND 18 ROWS I(RANK) EIGENVALUE SUM OF EIGENV. TRACE MINUS SUM OF E. DEGREE OF FR. RESID.STAND.DEV. 1 3.513930 3.513930 0.141162 27 0.072307 2 0.140555 3.654485 0.000607 26 0.004833 3 0.000603 3.655088 0.000004 25 0.000417 4 0.000003 3.655091 0.000002 24 0.000261 5 0.000001 3.655092 0.000000 23 0.000137 6 0.000000 3.655092 0.000000 22 0.000106 7 0.000000 3.655092 0.000000 21 0.000082 8 0.000000 3.655092 0.000000 20 0.000074 9 0.000000 3.655092 0.000000 19 0.000071 10 0.000000 3.655092 0.000000 18 0.000066 11 0.000000 3.655092 0.000000 17 0.000065 12 0.000000 3.655092 0.000000 16 0.000063 13 0.000000 3.655092 0.000000 15 0.000062 14 0.000000 3.655092 0.000000 14 0.000060 15 0.000000 3.655092 0.000000 13 0.000058 16 0.000000 3.655092 0.000000 12 0.000056 17 0.000000 3.655092 0.000000 11 0.000054 18 0.000000 3.655092 0.000000 10 0.000052 19 0.000000 3.655092 0.000000 9 0.000050 20 0.000000 3.655092 0.000000 8 0.000048 21 0.000000 3.655092 0.000000 7 0.000046 22 0.000000 3.655092 0.000000 6 0.000045 23 0.000000 3.655092 0.000000 5 0.000043 24 0.000000 3.655092 0.000000 4 0.000040 25 0.000000 3.655092 0.000000 3 0.000036 26 0.000000 3.655092 0.000000 2 0.000032 27 0.000000 3.655092 0.000000 1 0.000031 KNOWN AND FIXED MOLAR ABSORPTIVITIES HEADING 1#REFERS TO THE SPECIES CO 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 Co-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 9.9460D-06 0.0000D-01 2.2000D-04 0.0000D-01 4.777 0.198 22.12 0.00 0.00 0.00 0.08********** 2 1.9890D-05 0.0000D-01 2.2000D-04 0.0000D-01 4.776 0.198 11.06 0.00 0.00 0.00 0.08********** 3 2.9840D-05 0.0000D-01 2.2000D-04 0.0000D-01 4.776 0.198 7.37 0.00 0.00 0.00 0.08********** 4 3.9780D-05 0.0000D-01 2.2000D-04 0.0000D-01 4.774 0.198 5.53 0.00 0.00 0.00 0.08********** 5 4.9730D-05 0.0000D-01 2.2000D-04 0.0000D-01 4.773 0.198 4.42 0.00 0.00 0.00 0.08********** 6 5.9670D-05 0.0000D-01 2.2000D-04 0.0000D-01 4.772 0.198 3.69 0.00 0.00 0.00 0.08********** 7 6.9620D-05 0.0000D-01 2.2000D-04 0.0000D-01 4.771 0.198 3.16 0.00 0.00 0.00 0.08********** 8 8.5530D-05 0.0000D-01 2.2000D-04 0.0000D-01 4.770 0.198 2.57 0.00 0.00 0.00 0.08********** 9 1.0140D-04 0.0000D-01 2.2000D-04 0.0000D-01 4.768 0.198 2.17 0.00 0.00 0.00 0.08********** 10 1.1740D-04 0.0000D-01 2.2000D-04 0.0000D-01 4.767 0.198 1.87 0.00 0.00 0.00 0.08********** 11 1.3330D-04 0.0000D-01 2.2000D-04 0.0000D-01 4.765 0.198 1.65 0.00 0.00 0.00 0.08********** 12 1.5320D-04 0.0000D-01 2.2000D-04 0.0000D-01 4.763 0.198 1.44 0.00 0.00 0.00 0.08********** 13 1.7310D-04 0.0000D-01 2.2000D-04 0.0000D-01 4.761 0.198 1.27 0.00 0.00 0.00 0.08********** 14 2.0290D-04 0.0000D-01 2.2000D-04 0.0000D-01 4.758 0.198 1.08 0.00 0.00 0.00 0.08********** 15 2.3270D-04 0.0000D-01 2.2000D-04 0.0000D-01 4.755 0.198 0.95 0.00 0.00 0.00 0.08********** 16 2.8250D-04 0.0000D-01 2.2000D-04 0.0000D-01 4.750 0.198 0.78 0.00 0.00 0.00 0.08********** 17 3.8190D-04 0.0000D-01 2.2000D-04 0.0000D-01 4.741 0.198 0.58 0.00 0.00 0.00 0.08********** 18 5.8080D-04 0.0000D-01 2.2000D-04 0.0000D-01 4.723 0.198 0.38 0.00 0.00 0.00 0.09********** INTERMEDIATE CALCULATIONS COEFFICIENT MATRIX CC = 0.561917D-02 -0.404442D-02 CC = -0.404442D-02 0.318477D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.140020D-04 DE = -0.872986D-04 CK= 0.805165D-05 DE = 0.489747D-04 BC(INVERT) = 0.207014D+04 0.262892D+04 BC(INVERT) = 0.262892D+04 0.365253D+04 CORRELATION MATRIX 0.100000D+01 0.956051D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA WITH THE INPUT#CONSTANTS IS 1.3707D-03 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.3706D-03 1 7.1922 0.0624 SHIFT= -0.0078 2 12.1926 0.0828 SHIFT= -0.0074 1 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.567449D-02 -0.407386D-02 CC = -0.407386D-02 0.320014D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.319777D-06 DE = -0.880715D-04 CK= -0.430752D-06 DE = 0.493613D-04 BC(INVERT) = 0.204764D+04 0.260670D+04 BC(INVERT) = 0.260670D+04 0.363088D+04 CORRELATION MATRIX 0.100000D+01 0.956000D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.3706D-03 1 7.1917 0.0620 SHIFT= -0.0005 2 12.1919 0.0826 SHIFT= -0.0007 2 CYCLE(S) CALCULATED *** CONVERGENCE ACHIEVED IN 2 CYCLES *** ***************************************************************************************************************************** ABSORBANCE MATRIX FOR 18 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 0.3486 0.3272 0.3216 0.3299 0.3533 0.3882 0.4326 0.4976 0.5700 0.6352 0.6997 0.7186 0.6638 0.6063 0.5351 0.3774 0.1895 0.0762 0.0301 0.0146 0.0094 0.0077 0.0070 0.0066 0.0063 0.0062 0.0061 0.0059 2 0.3568 0.3417 0.3405 0.3514 0.3761 0.4093 0.4508 0.5102 0.5755 0.6322 0.6852 0.6929 0.6321 0.5695 0.4971 0.3487 0.1752 0.0710 0.0289 0.0148 0.0100 0.0083 0.0078 0.0076 0.0074 0.0073 0.0072 0.0069 3 0.3616 0.3533 0.3567 0.3704 0.3959 0.4284 0.4666 0.5201 0.5785 0.6266 0.6679 0.6648 0.5982 0.5310 0.4575 0.3196 0.1615 0.0667 0.0284 0.0155 0.0110 0.0095 0.0090 0.0087 0.0084 0.0083 0.0081 0.0078 4 0.3673 0.3655 0.3737 0.3901 0.4164 0.4485 0.4830 0.5307 0.5821 0.6216 0.6510 0.6368 0.5642 0.4923 0.4170 0.2892 0.1461 0.0605 0.0259 0.0140 0.0098 0.0083 0.0076 0.0073 0.0071 0.0070 0.0068 0.0065 5 0.3739 0.3788 0.3916 0.4104 0.4383 0.4694 0.5001 0.5418 0.5862 0.6167 0.6337 0.6083 0.5297 0.4522 0.3757 0.2579 0.1303 0.0544 0.0235 0.0129 0.0093 0.0080 0.0076 0.0074 0.0073 0.0072 0.0071 0.0070 6 0.3794 0.3905 0.4077 0.4293 0.4590 0.4893 0.5169 0.5532 0.5911 0.6138 0.6197 0.5842 0.5000 0.4175 0.3400 0.2310 0.1174 0.0501 0.0227 0.0133 0.0100 0.0089 0.0086 0.0084 0.0084 0.0084 0.0084 0.0084 7 0.3837 0.4018 0.4239 0.4491 0.4801 0.5095 0.5332 0.5635 0.5940 0.6076 0.6011 0.5538 0.4638 0.3762 0.2965 0.1979 0.1001 0.0446 0.0212 0.0129 0.0099 0.0088 0.0083 0.0081 0.0079 0.0078 0.0077 0.0075 8 0.3919 0.4197 0.4495 0.4799 0.5131 0.5408 0.5587 0.5811 0.6009 0.6016 0.5771 0.5137 0.4152 0.3209 0.2394 0.1556 0.0800 0.0367 0.0186 0.0120 0.0095 0.0085 0.0081 0.0078 0.0077 0.0075 0.0074 0.0072 9 0.4007 0.4358 0.4717 0.5055 0.5401 0.5655 0.5794 0.5946 0.6059 0.5965 0.5581 0.4830 0.3789 0.2798 0.1976 0.1248 0.0658 0.0327 0.0186 0.0132 0.0110 0.0100 0.0096 0.0094 0.0093 0.0092 0.0092 0.0089 10 0.4036 0.4448 0.4858 0.5227 0.5577 0.5816 0.5910 0.6006 0.6050 0.5875 0.5388 0.4551 0.3480 0.2469 0.1657 0.1011 0.0543 0.0287 0.0174 0.0129 0.0110 0.0102 0.0097 0.0095 0.0093 0.0092 0.0091 0.0089 11 0.4049 0.4507 0.4954 0.5343 0.5693 0.5907 0.5962 0.6012 0.6003 0.5762 0.5202 0.4310 0.3231 0.2223 0.1428 0.0843 0.0457 0.0251 0.0158 0.0119 0.0102 0.0094 0.0090 0.0087 0.0085 0.0084 0.0082 0.0080 12 0.4058 0.4560 0.5048 0.5457 0.5806 0.5985 0.5995 0.6000 0.5934 0.5626 0.5004 0.4073 0.2998 0.2012 0.1250 0.0725 0.0404 0.0236 0.0159 0.0128 0.0113 0.0106 0.0102 0.0098 0.0097 0.0095 0.0093 0.0091 13 0.4044 0.4583 0.5106 0.5531 0.5875 0.6014 0.5979 0.5941 0.5823 0.5458 0.4783 0.3828 0.2768 0.1818 0.1097 0.0622 0.0348 0.0208 0.0143 0.0116 0.0103 0.0098 0.0095 0.0092 0.0091 0.0090 0.0089 0.0087 14 0.4040 0.4616 0.5175 0.5615 0.5949 0.6040 0.5955 0.5873 0.5701 0.5280 0.4553 0.3584 0.2548 0.1643 0.0969 0.0543 0.0307 0.0189 0.0135 0.0112 0.0100 0.0094 0.0091 0.0088 0.0087 0.0086 0.0085 0.0082 15 0.4046 0.4643 0.5221 0.5669 0.5996 0.6064 0.5949 0.5842 0.5639 0.5186 0.4431 0.3454 0.2434 0.1556 0.0911 0.0511 0.0296 0.0189 0.0140 0.0117 0.0106 0.0100 0.0096 0.0092 0.0090 0.0088 0.0086 0.0084 16 0.4040 0.4647 0.5236 0.5689 0.6013 0.6066 0.5939 0.5820 0.5603 0.5136 0.4367 0.3388 0.2375 0.1513 0.0882 0.0495 0.0288 0.0183 0.0134 0.0114 0.0103 0.0098 0.0095 0.0094 0.0092 0.0092 0.0090 0.0088 17 0.4028 0.4641 0.5232 0.5688 0.6010 0.6058 0.5925 0.5801 0.5577 0.5103 0.4330 0.3351 0.2343 0.1487 0.0865 0.0485 0.0282 0.0183 0.0139 0.0119 0.0110 0.0105 0.0103 0.0101 0.0101 0.0100 0.0097 0.0094 18 0.4039 0.4651 0.5243 0.5698 0.6020 0.6064 0.5927 0.5799 0.5572 0.5096 0.4320 0.3342 0.2336 0.1485 0.0865 0.0487 0.0285 0.0185 0.0138 0.0118 0.0107 0.0101 0.0098 0.0096 0.0095 0.0094 0.0094 0.0090 ***************************************************************************************************************************** RESIDUAL MATRIX FOR 18 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 0.0013 0.0013 0.0007 0.0000 -0.0005 -0.0010 -0.0006 -0.0008 -0.0009 -0.0009 -0.0006 -0.0006 -0.0009 -0.0007 -0.0003 0.0000 -0.0002 -0.0003 0.0000 0.0002 0.0003 0.0003 0.0004 0.0005 0.0006 0.0006 0.0006 0.0005 2 -0.0010 -0.0007 -0.0008 -0.0011 -0.0015 -0.0011 -0.0013 -0.0016 -0.0016 -0.0018 -0.0021 -0.0021 -0.0023 -0.0022 -0.0021 -0.0012 -0.0006 -0.0003 -0.0002 -0.0002 -0.0002 -0.0001 -0.0002 -0.0003 -0.0003 -0.0003 -0.0003 -0.0002 3 0.0001 0.0002 0.0003 0.0003 0.0004 0.0007 0.0003 0.0002 0.0000 -0.0002 -0.0007 -0.0011 -0.0014 -0.0017 -0.0021 -0.0019 -0.0015 -0.0011 -0.0011 -0.0012 -0.0011 -0.0012 -0.0012 -0.0012 -0.0011 -0.0011 -0.0010 -0.0009 4 0.0002 0.0003 0.0005 0.0007 0.0015 0.0013 0.0011 0.0011 0.0010 0.0008 0.0003 0.0000 -0.0001 -0.0008 -0.0008 -0.0010 -0.0006 0.0000 -0.0001 0.0000 0.0001 0.0002 0.0004 0.0004 0.0004 0.0004 0.0005 0.0006 5 -0.0007 -0.0008 -0.0005 0.0004 0.0009 0.0008 0.0010 0.0013 0.0013 0.0017 0.0017 0.0019 0.0020 0.0019 0.0017 0.0012 0.0009 0.0010 0.0009 0.0009 0.0007 0.0007 0.0006 0.0005 0.0004 0.0004 0.0004 0.0003 6 -0.0005 -0.0005 0.0001 0.0011 0.0011 0.0010 0.0008 0.0010 0.0007 0.0004 0.0001 -0.0004 -0.0002 -0.0001 -0.0007 -0.0006 -0.0002 0.0004 0.0004 0.0002 0.0001 0.0000 -0.0002 -0.0003 -0.0005 -0.0006 -0.0007 -0.0009 7 0.0006 -0.0001 0.0002 0.0004 0.0004 0.0003 0.0006 0.0014 0.0018 0.0024 0.0031 0.0041 0.0047 0.0053 0.0056 0.0046 0.0034 0.0010 0.0005 0.0003 0.0003 0.0003 0.0003 0.0002 0.0002 0.0002 0.0002 0.0002 8 0.0005 -0.0005 -0.0008 -0.0014 -0.0018 -0.0017 -0.0009 -0.0006 0.0003 0.0013 0.0029 0.0044 0.0056 0.0062 0.0067 0.0050 0.0029 0.0017 0.0011 0.0009 0.0008 0.0008 0.0007 0.0008 0.0007 0.0008 0.0008 0.0008 9 -0.0016 -0.0016 -0.0017 -0.0019 -0.0022 -0.0017 -0.0019 -0.0018 -0.0015 -0.0015 -0.0009 -0.0008 -0.0004 -0.0001 0.0003 -0.0002 -0.0005 -0.0005 -0.0007 -0.0006 -0.0006 -0.0005 -0.0005 -0.0006 -0.0006 -0.0006 -0.0007 -0.0006 10 -0.0001 0.0004 0.0003 0.0001 0.0001 0.0000 -0.0003 -0.0007 -0.0010 -0.0017 -0.0022 -0.0030 -0.0034 -0.0036 -0.0037 -0.0029 -0.0019 -0.0012 -0.0008 -0.0006 -0.0005 -0.0005 -0.0004 -0.0005 -0.0004 -0.0004 -0.0004 -0.0004 11 0.0006 0.0011 0.0013 0.0012 0.0014 0.0011 0.0009 0.0004 -0.0002 -0.0009 -0.0017 -0.0024 -0.0033 -0.0036 -0.0037 -0.0024 -0.0013 -0.0005 0.0000 0.0002 0.0003 0.0004 0.0004 0.0004 0.0005 0.0005 0.0006 0.0006 12 0.0003 0.0006 0.0005 0.0003 0.0003 0.0000 -0.0002 -0.0007 -0.0011 -0.0013 -0.0022 -0.0026 -0.0033 -0.0035 -0.0035 -0.0026 -0.0018 -0.0012 -0.0008 -0.0008 -0.0008 -0.0007 -0.0007 -0.0005 -0.0006 -0.0005 -0.0004 -0.0004 13 0.0013 0.0012 0.0008 0.0006 0.0004 0.0006 0.0008 0.0009 0.0010 0.0015 0.0013 0.0013 0.0009 0.0004 -0.0001 0.0001 0.0001 0.0002 0.0003 0.0003 0.0003 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0000 14 0.0006 0.0007 0.0005 0.0005 0.0004 0.0006 0.0006 0.0006 0.0006 0.0008 0.0007 0.0007 0.0007 0.0006 0.0006 0.0006 0.0007 0.0007 0.0006 0.0005 0.0006 0.0006 0.0006 0.0006 0.0006 0.0006 0.0005 0.0006 15 -0.0007 -0.0007 -0.0007 -0.0005 -0.0005 -0.0007 -0.0007 -0.0007 -0.0007 -0.0006 -0.0006 -0.0004 -0.0002 0.0001 0.0003 0.0003 0.0001 -0.0001 -0.0002 0.0000 0.0000 0.0000 0.0001 0.0003 0.0003 0.0004 0.0005 0.0004 16 -0.0005 -0.0006 -0.0006 -0.0005 -0.0005 -0.0005 -0.0006 -0.0007 -0.0007 -0.0008 -0.0006 -0.0004 -0.0001 0.0001 0.0003 0.0002 0.0001 0.0002 0.0003 0.0002 0.0003 0.0002 0.0002 0.0001 0.0002 0.0001 0.0001 0.0000 17 0.0005 0.0002 0.0004 0.0004 0.0005 0.0004 0.0004 0.0004 0.0005 0.0005 0.0007 0.0007 0.0009 0.0011 0.0010 0.0006 0.0004 0.0001 -0.0002 -0.0003 -0.0004 -0.0005 -0.0006 -0.0006 -0.0007 -0.0007 -0.0006 -0.0006 18 -0.0007 -0.0007 -0.0004 -0.0003 -0.0003 -0.0001 0.0000 0.0003 0.0004 0.0004 0.0007 0.0006 0.0007 0.0006 0.0006 0.0002 0.0000 -0.0002 -0.0001 -0.0002 -0.0001 -0.0001 0.0000 -0.0001 -0.0001 -0.0001 -0.0003 -0.0002 ***************************************************************************************************************************** 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 -3.35948D-05 5.62764D-04 6.76406D-04 4.57525D-07 9.91676D-02 1.86165D+00 1.18956D-05 1.68986D-03 2 -9.90191D-04 9.90191D-04 1.28060D-03 1.63993D-06 -1.40484D+00 2.11039D+00 4.26381D-05 3.23815D-03 3 -7.24938D-04 9.02058D-04 1.09941D-03 1.20869D-06 -1.25453D+00 1.80592D+00 3.14260D-05 2.82160D-03 4 3.11327D-04 5.44323D-04 7.00702D-04 4.90983D-07 9.59787D-01 2.27274D+00 1.27656D-05 1.82118D-03 5 8.51973D-04 9.87806D-04 1.15404D-03 1.33180D-06 1.23388D+00 1.79789D+00 3.46268D-05 3.03042D-03 6 3.55973D-05 4.88294D-04 6.03320D-04 3.63994D-07 5.91105D-01 1.98359D+00 9.46386D-06 1.59231D-03 7 1.52473D-03 1.53275D-03 2.43987D-03 5.95298D-06 1.82115D+00 3.53969D+00 1.54777D-04 6.49511D-03 8 1.35708D-03 1.91420D-03 2.75563D-03 7.59352D-06 1.77020D+00 3.72754D+00 1.97432D-04 7.35140D-03 9 -9.43129D-04 9.63555D-04 1.18341D-03 1.40045D-06 -1.35554D+00 1.99894D+00 3.64117D-05 3.14551D-03 10 -1.06395D-03 1.12347D-03 1.67130D-03 2.79326D-06 -1.76720D+00 3.39715D+00 7.26247D-05 4.45296D-03 11 -2.83581D-04 1.14557D-03 1.58773D-03 2.52090D-06 -1.51315D+00 3.41695D+00 6.55434D-05 4.25412D-03 12 -1.01066D-03 1.15345D-03 1.60698D-03 2.58238D-06 -1.68799D+00 3.19638D+00 6.71418D-05 4.33097D-03 13 5.24949D-04 5.30031D-04 7.32010D-04 5.35839D-07 1.54209D+00 2.56339D+00 1.39318D-05 1.99569D-03 14 6.09850D-04 6.09850D-04 6.38466D-04 4.07639D-07 9.86735D-01 9.86472D-01 1.05986D-05 1.75945D-03 15 -1.87907D-04 3.84503D-04 4.76149D-04 2.26718D-07 -1.03184D+00 1.74449D+00 5.89466D-06 1.31770D-03 16 -1.54387D-04 3.52795D-04 4.33519D-04 1.87939D-07 -1.14961D+00 1.85394D+00 4.88641D-06 1.20364D-03 17 1.61370D-04 5.29564D-04 5.95509D-04 3.54632D-07 5.37693D-01 1.54173D+00 9.22042D-06 1.65877D-03 18 1.54576D-05 3.02150D-04 3.91285D-04 1.53104D-07 4.18783D-01 2.20812D+00 3.98071D-06 1.08944D-03 ***************************************************************************************************************************** 504 -6.36625D-13 8.34296D-04 1.37062D-03 1.87861D-06 9.30042D-01 7.54050D+00 7.85259D-04 3.36996D-03 ***************************************************************************************************************************** 1 CONCENTRATION MATRIX Q(NUMPH,NSPECIES) FREE M1 FREE M2 FREE L1 FREE L2 SOLN. 1 1.5138E-10 0.0000E-01 2.0058E-04 0.0000E-01 SOLN. 2 3.6884E-10 0.0000E-01 1.8126E-04 0.0000E-01 SOLN. 3 6.8802E-10 0.0000E-01 1.6206E-04 0.0000E-01 SOLN. 4 1.1682E-09 0.0000E-01 1.4304E-04 0.0000E-01 SOLN. 5 1.9167E-09 0.0000E-01 1.2425E-04 0.0000E-01 SOLN. 6 3.1301E-09 0.0000E-01 1.0582E-04 0.0000E-01 SOLN. 7 5.2031E-09 0.0000E-01 8.7880E-05 0.0000E-01 SOLN. 8 1.2693E-08 0.0000E-01 6.1005E-05 0.0000E-01 SOLN. 9 3.5286E-08 0.0000E-01 3.8266E-05 0.0000E-01 SOLN. 10 1.0690E-07 0.0000E-01 2.2027E-05 0.0000E-01 SOLN. 11 2.9791E-07 0.0000E-01 1.2665E-05 0.0000E-01 SOLN. 12 8.7947E-07 0.0000E-01 6.6777E-06 0.0000E-01 SOLN. 13 2.2230E-06 0.0000E-01 3.6273E-06 0.0000E-01 SOLN. 14 7.9662E-06 0.0000E-01 1.3825E-06 0.0000E-01 SOLN. 15 2.3841E-05 0.0000E-01 5.3479E-07 0.0000E-01 SOLN. 16 6.6988E-05 0.0000E-01 2.0279E-07 0.0000E-01 SOLN. 17 1.6382E-04 0.0000E-01 8.4890E-08 0.0000E-01 SOLN. 18 3.6169E-04 0.0000E-01 3.8810E-08 0.0000E-01 NSPECIES 1 2 SOLN. 1 4.7215E-07 9.4737E-06 SOLN. 2 1.0396E-06 1.8850E-05 SOLN. 3 1.7337E-06 2.8106E-05 SOLN. 4 2.5984E-06 3.7180E-05 SOLN. 5 3.7030E-06 4.6025E-05 SOLN. 6 5.1502E-06 5.4517E-05 SOLN. 7 7.1100E-06 6.2505E-05 SOLN. 8 1.2040E-05 7.3477E-05 SOLN. 9 2.0995E-05 8.0369E-05 SOLN. 10 3.6614E-05 8.0679E-05 SOLN. 11 5.8669E-05 7.4333E-05 SOLN. 12 9.1319E-05 6.1002E-05 SOLN. 13 1.2538E-04 4.5496E-05 SOLN. 14 1.7125E-04 2.3684E-05 SOLN. 15 1.9825E-04 1.0606E-05 SOLN. 16 2.1123E-04 4.2850E-06 SOLN. 17 2.1624E-04 1.8363E-06 SOLN. 18 2.1827E-04 8.4739E-07 MOLAR ABSORPTIVITIES OF INDIVIDUAL SPECIES CALCULATED BY PROGRAM USING MULTIPLE REGRESSION ALGORITHM. HEADING 1#REFERS TO THE SPECIES CO(1)META(1) HEADING 2#REFERS TO THE SPECIES CO(1)META(2) HEADING 3#REFERS TO THE SPECIES META WAVELENGTH 1 2 3 380.00 9.2558D+03 1.8901D+04 7.8946D+03 390.00 1.0664D+04 2.1048D+04 7.2521D+03 400.00 1.2031D+04 2.3058D+04 6.9987D+03 410.00 1.3080D+04 2.4850D+04 7.1018D+03 420.00 1.3819D+04 2.6575D+04 7.5954D+03 430.00 1.3919D+04 2.7793D+04 8.4046D+03 440.00 1.3603D+04 2.8210D+04 9.5135D+03 450.00 1.3312D+04 2.8474D+04 1.1133D+04 460.00 1.2790D+04 2.8471D+04 1.2955D+04 470.00 1.1692D+04 2.7362D+04 1.4651D+04 480.00 9.9129D+03 2.4610D+04 1.6418D+04 490.00 7.6658D+03 2.0154D+04 1.7108D+04 500.00 5.3617D+03 1.4776D+04 1.5981D+04 510.00 3.4101D+03 9.6472D+03 1.4785D+04 520.00 1.9903D+03 5.6330D+03 1.3195D+04 530.00 1.1179D+03 3.0868D+03 9.3538D+03 540.00 6.5236D+02 1.7035D+03 4.6838D+03 550.00 4.2005D+02 1.0254D+03 1.8611D+03 560.00 3.1315D+02 7.0091D+02 7.2479D+02 570.00 2.6689D+02 5.5457D+02 3.4684D+02 580.00 2.4295D+02 4.8498D+02 2.2077D+02 590.00 2.3073D+02 4.5159D+02 1.7920D+02 600.00 2.2393D+02 4.3418D+02 1.6545D+02 610.00 2.1820D+02 4.2190D+02 1.5904D+02 620.00 2.1530D+02 4.1789D+02 1.5341D+02 630.00 2.1302D+02 4.1161D+02 1.5165D+02 640.00 2.0903D+02 4.0792D+02 1.4858D+02 650.00 2.0241D+02 4.0098D+02 1.4294D+02 1Titrace META-CAPAZOXU Co-solí Jindøich Èapek STANDARD DEVN. OF CALCULATED MOLAR ABSORPTIVITIES WAVELENGTH 1 2 3 380.00 1.8460D+00 5.1518D+00 2.5195D+00 390.00 1.8648D+00 5.2043D+00 2.5452D+00 400.00 1.7228D+00 4.8080D+00 2.3514D+00 410.00 1.9078D+00 5.3242D+00 2.6039D+00 420.00 2.3936D+00 6.6801D+00 3.2670D+00 430.00 2.1738D+00 6.0667D+00 2.9670D+00 440.00 1.9891D+00 5.5512D+00 2.7149D+00 450.00 2.2506D+00 6.2809D+00 3.0718D+00 460.00 2.3403D+00 6.5313D+00 3.1942D+00 470.00 2.9471D+00 8.2247D+00 4.0224D+00 480.00 3.6896D+00 1.0297D+01 5.0359D+00 490.00 4.7629D+00 1.3292D+01 6.5008D+00 500.00 5.6421D+00 1.5746D+01 7.7008D+00 510.00 6.1134D+00 1.7062D+01 8.3441D+00 520.00 6.4300D+00 1.7945D+01 8.7762D+00 530.00 4.9011D+00 1.3678D+01 6.6894D+00 540.00 3.2625D+00 9.1051D+00 4.4530D+00 550.00 1.8109D+00 5.0540D+00 2.4717D+00 560.00 1.3974D+00 3.8998D+00 1.9072D+00 570.00 1.2929D+00 3.6083D+00 1.7647D+00 580.00 1.2160D+00 3.3936D+00 1.6597D+00 590.00 1.1918D+00 3.3261D+00 1.6267D+00 600.00 1.2059D+00 3.3655D+00 1.6460D+00 610.00 1.2369D+00 3.4520D+00 1.6882D+00 620.00 1.2532D+00 3.4976D+00 1.7105D+00 630.00 1.2803D+00 3.5731D+00 1.7474D+00 640.00 1.2877D+00 3.5937D+00 1.7575D+00 650.00 1.2703D+00 3.5453D+00 1.7339D+00 1Titrace META-CAPAZOXU Co-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 CO CHARACTER L IS USED TO REPRESENT THE SPECIES META CHARACTER 1 IS USED TO REPRESENT THE SPECIES CO(1)META(1) CHARACTER 2 IS USED TO REPRESENT THE SPECIES CO(1)META(2) 1 COMPARISON SPECTRA NUMBER 1 RESIDUAL 380.00 * 2 L S * 1.2524D-03 390.00 * 2 L ET * 1.2931D-03 400.00 * 2 L S * 7.2887D-04 410.00 * 2 L S *-1.5356D-05 420.00 * 2 L S *-5.0688D-04 430.00 * 2 + + L S + + + + + + + *-9.7385D-04 440.00 * 2 L S *-5.8605D-04 450.00 * 2 L S *-7.9244D-04 460.00 * 2 L S *-8.8369D-04 470.00 * 2 L S *-9.1502D-04 480.00 * 2 L S *-5.5117D-04 490.00 * 2 L S *-6.4220D-04 500.00 * 2 L S *-9.1271D-04 510.00 *2 LS *-6.8898D-04 520.00 * LS *-3.1080D-04 530.00 * + + S + + + + + + + *-1.8880D-05 540.00 * S *-2.2604D-04 550.00 * S *-3.2498D-04 560.00 * S * 2.9072D-05 570.00 *S * 2.4004D-04 580.00 * * 3.0017D-04 590.00 * * 2.8551D-04 600.00 * * 4.0606D-04 610.00 * * 5.2814D-04 620.00 * * 5.9655D-04 630.00 * + + + + + + + + + * 6.1488D-04 640.00 * * 5.8574D-04 650.00 * * 5.4785D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 1 = 6.7641D-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 89.619 0.000 0.247 10.134 390.000 0.000 0.000 87.678 0.000 0.303 12.019 400.000 0.000 0.000 86.232 0.000 0.349 13.419 410.000 0.000 0.000 85.499 0.000 0.371 14.130 420.000 0.000 0.000 85.504 0.000 0.366 14.130 430.000 0.000 0.000 86.200 0.000 0.336 13.464 440.000 0.000 0.000 87.457 0.000 0.294 12.249 450.000 0.000 0.000 88.998 0.000 0.250 10.751 460.000 0.000 0.000 90.406 0.000 0.210 9.384 470.000 0.000 0.000 91.736 0.000 0.172 8.092 480.000 0.000 0.000 93.265 0.000 0.133 6.603 490.000 0.000 0.000 94.635 0.000 0.100 5.266 500.000 0.000 0.000 95.743 0.000 0.076 4.181 510.000 0.000 0.000 96.959 0.000 0.053 2.988 520.000 0.000 0.000 97.989 0.000 0.035 1.976 530.000 0.000 0.000 98.438 0.000 0.028 1.534 540.000 0.000 0.000 98.280 0.000 0.032 1.688 550.000 0.000 0.000 97.413 0.000 0.052 2.535 560.000 0.000 0.000 95.539 0.000 0.097 4.364 570.000 0.000 0.000 92.822 0.000 0.168 7.010 580.000 0.000 0.000 90.387 0.000 0.234 9.378 590.000 0.000 0.000 89.122 0.000 0.270 10.608 600.000 0.000 0.000 88.721 0.000 0.283 10.997 610.000 0.000 0.000 88.612 0.000 0.286 11.102 620.000 0.000 0.000 88.342 0.000 0.292 11.366 630.000 0.000 0.000 88.378 0.000 0.292 11.329 640.000 0.000 0.000 88.263 0.000 0.292 11.445 650.000 0.000 0.000 88.041 0.000 0.293 11.665 1 COMPARISON SPECTRA NUMBER 2 RESIDUAL 380.00 * 2 L S *-1.0183D-03 390.00 * 2 L S *-6.7497D-04 400.00 * 2 L S *-7.8399D-04 410.00 * 2 L S *-1.0793D-03 420.00 * 2 L S *-1.4734D-03 430.00 * 2 + + L T+ + + + + + + *-1.0619D-03 440.00 * 2 L TE *-1.2783D-03 450.00 * 2 L S *-1.6219D-03 460.00 * 2 L S *-1.6484D-03 470.00 * 2 L S *-1.8485D-03 480.00 * 2 L S *-2.0553D-03 490.00 * 2 L S *-2.1089D-03 500.00 * 2 L S *-2.3105D-03 510.00 * 2 L S *-2.1550D-03 520.00 *2 L S *-2.1052D-03 530.00 * + + LS + + + + + + + *-1.2445D-03 540.00 * S *-6.0754D-04 550.00 * LS *-2.9347D-04 560.00 *LS *-2.0711D-04 570.00 *S *-2.2721D-04 580.00 * *-2.1668D-04 590.00 * *-1.3569D-04 600.00 * *-1.9562D-04 610.00 * *-2.7249D-04 620.00 * *-2.9029D-04 630.00 * + + + + + + + + + *-2.7717D-04 640.00 * *-3.0186D-04 650.00 * *-2.3179D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 2 = 1.2806D-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 79.637 0.000 0.535 19.828 390.000 0.000 0.000 76.321 0.000 0.644 23.036 400.000 0.000 0.000 73.938 0.000 0.729 25.333 410.000 0.000 0.000 72.757 0.000 0.769 26.475 420.000 0.000 0.000 72.765 0.000 0.759 26.476 430.000 0.000 0.000 73.888 0.000 0.702 25.410 440.000 0.000 0.000 75.955 0.000 0.623 23.422 450.000 0.000 0.000 78.565 0.000 0.539 20.897 460.000 0.000 0.000 81.024 0.000 0.459 18.517 470.000 0.000 0.000 83.417 0.000 0.382 16.201 480.000 0.000 0.000 86.256 0.000 0.299 13.446 490.000 0.000 0.000 88.883 0.000 0.228 10.889 500.000 0.000 0.000 91.068 0.000 0.175 8.757 510.000 0.000 0.000 93.530 0.000 0.124 6.346 520.000 0.000 0.000 95.670 0.000 0.083 4.247 530.000 0.000 0.000 96.618 0.000 0.066 3.316 540.000 0.000 0.000 96.281 0.000 0.077 3.642 550.000 0.000 0.000 94.465 0.000 0.122 5.413 560.000 0.000 0.000 90.658 0.000 0.225 9.117 570.000 0.000 0.000 85.420 0.000 0.377 14.203 580.000 0.000 0.000 80.987 0.000 0.511 18.502 590.000 0.000 0.000 78.774 0.000 0.582 20.644 600.000 0.000 0.000 78.084 0.000 0.606 21.310 610.000 0.000 0.000 77.898 0.000 0.613 21.489 620.000 0.000 0.000 77.439 0.000 0.623 21.937 630.000 0.000 0.000 77.501 0.000 0.624 21.875 640.000 0.000 0.000 77.305 0.000 0.624 22.071 650.000 0.000 0.000 76.932 0.000 0.625 22.443 1 COMPARISON SPECTRA NUMBER 3 RESIDUAL 380.00 * 2 L S * 7.0719D-05 390.00 * 2 L S * 1.8604D-04 400.00 * 2 L S * 3.1266D-04 410.00 * 2 L S * 2.5208D-04 420.00 * 2 L S * 4.4399D-04 430.00 * +2 L+ +S + + + + + + * 7.2564D-04 440.00 * 2 L S * 3.1244D-04 450.00 * 2 L S * 1.5471D-04 460.00 * 2 L S * 2.1410D-05 470.00 * 2 L S *-2.0975D-04 480.00 * 2 L S *-7.2583D-04 490.00 * 2 L S *-1.0761D-03 500.00 * 2 L S *-1.3636D-03 510.00 * 2 L S *-1.7299D-03 520.00 * 2 L S *-2.0843D-03 530.00 *2 + + LS + + + + + + + *-1.9031D-03 540.00 * S *-1.5069D-03 550.00 * S *-1.1336D-03 560.00 **E *-1.1357D-03 570.00 *S *-1.1931D-03 580.00 * *-1.1340D-03 590.00 * *-1.1578D-03 600.00 * *-1.1983D-03 610.00 * *-1.1741D-03 620.00 * *-1.0782D-03 630.00 * + + + + + + + + + *-1.0703D-03 640.00 * *-9.9059D-04 650.00 * *-9.1268D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 3 = 1.0994D-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 70.040 0.000 0.878 29.082 390.000 0.000 0.000 65.829 0.000 1.036 33.136 400.000 0.000 0.000 62.901 0.000 1.157 35.942 410.000 0.000 0.000 61.480 0.000 1.211 37.309 420.000 0.000 0.000 61.491 0.000 1.197 37.313 430.000 0.000 0.000 62.844 0.000 1.113 36.043 440.000 0.000 0.000 65.378 0.000 1.000 33.622 450.000 0.000 0.000 68.664 0.000 0.878 30.458 460.000 0.000 0.000 71.854 0.000 0.759 27.387 470.000 0.000 0.000 75.050 0.000 0.641 24.309 480.000 0.000 0.000 78.963 0.000 0.510 20.527 490.000 0.000 0.000 82.706 0.000 0.396 16.898 500.000 0.000 0.000 85.914 0.000 0.308 13.777 510.000 0.000 0.000 89.635 0.000 0.221 10.143 520.000 0.000 0.000 92.967 0.000 0.150 6.883 530.000 0.000 0.000 94.472 0.000 0.121 5.407 540.000 0.000 0.000 93.935 0.000 0.140 5.925 550.000 0.000 0.000 91.077 0.000 0.220 8.703 560.000 0.000 0.000 85.300 0.000 0.394 14.306 570.000 0.000 0.000 77.789 0.000 0.640 21.571 580.000 0.000 0.000 71.799 0.000 0.845 27.355 590.000 0.000 0.000 68.926 0.000 0.949 30.125 600.000 0.000 0.000 68.045 0.000 0.985 30.970 610.000 0.000 0.000 67.808 0.000 0.995 31.196 620.000 0.000 0.000 67.229 0.000 1.009 31.761 630.000 0.000 0.000 67.306 0.000 1.011 31.682 640.000 0.000 0.000 67.061 0.000 1.009 31.930 650.000 0.000 0.000 66.593 0.000 1.009 32.399 1 COMPARISON SPECTRA NUMBER 4 RESIDUAL 380.00 * 2 L S * 1.9438D-04 390.00 * 2 L S * 3.2813D-04 400.00 * 2 L S * 4.5505D-04 410.00 * 2L S * 7.0441D-04 420.00 * 2L S * 1.4642D-03 430.00 * + 2 L + + S + + + + + + * 1.3064D-03 440.00 * 2 L S * 1.1127D-03 450.00 * 2 L S * 1.0828D-03 460.00 * 2 L S * 9.9409D-04 470.00 * 2 L S * 7.9846D-04 480.00 * 2 L S * 2.7829D-04 490.00 * 2 L S * 4.0897D-05 500.00 * 2 L S *-6.0377D-05 510.00 * 2 L S *-7.7610D-04 520.00 * 2 L S *-7.9906D-04 530.00 *2 + L+S + + + + + + + *-9.8100D-04 540.00 * LS *-5.6810D-04 550.00 * LS *-2.5899D-05 560.00 *S *-5.1415D-05 570.00 *S * 4.3212D-05 580.00 * * 1.4786D-04 590.00 * * 2.1846D-04 600.00 * * 3.9730D-04 610.00 * * 4.2254D-04 620.00 * * 4.3194D-04 630.00 * + + + + + + + + + * 4.3485D-04 640.00 * * 5.1876D-04 650.00 * * 6.0432D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 4 = 7.0070D-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 60.842 0.000 1.296 37.862 390.000 0.000 0.000 56.145 0.000 1.500 42.356 400.000 0.000 0.000 52.977 0.000 1.654 45.369 410.000 0.000 0.000 51.468 0.000 1.722 46.810 420.000 0.000 0.000 51.481 0.000 1.701 46.818 430.000 0.000 0.000 52.920 0.000 1.592 45.488 440.000 0.000 0.000 55.657 0.000 1.446 42.898 450.000 0.000 0.000 59.294 0.000 1.288 39.419 460.000 0.000 0.000 62.926 0.000 1.129 35.945 470.000 0.000 0.000 66.669 0.000 0.966 32.364 480.000 0.000 0.000 71.399 0.000 0.783 27.818 490.000 0.000 0.000 76.083 0.000 0.619 23.297 500.000 0.000 0.000 80.229 0.000 0.489 19.282 510.000 0.000 0.000 85.194 0.000 0.357 14.449 520.000 0.000 0.000 89.790 0.000 0.246 9.964 530.000 0.000 0.000 91.916 0.000 0.200 7.884 540.000 0.000 0.000 91.152 0.000 0.231 8.617 550.000 0.000 0.000 87.160 0.000 0.357 12.482 560.000 0.000 0.000 79.415 0.000 0.623 19.962 570.000 0.000 0.000 69.951 0.000 0.978 29.072 580.000 0.000 0.000 62.853 0.000 1.256 35.890 590.000 0.000 0.000 59.580 0.000 1.393 39.027 600.000 0.000 0.000 58.592 0.000 1.441 39.967 610.000 0.000 0.000 58.328 0.000 1.454 40.218 620.000 0.000 0.000 57.685 0.000 1.471 40.844 630.000 0.000 0.000 57.770 0.000 1.474 40.756 640.000 0.000 0.000 57.499 0.000 1.469 41.032 650.000 0.000 0.000 56.984 0.000 1.466 41.551 1 COMPARISON SPECTRA NUMBER 5 RESIDUAL 380.00 * 2 L S *-6.5913D-04 390.00 * L2 S *-7.6601D-04 400.00 * L 2 S *-4.7653D-04 410.00 * L 2 S * 3.5544D-04 420.00 * L 2 S * 8.6115D-04 430.00 * + L 2 + + S + + + + + + * 8.4850D-04 440.00 * L2 S * 9.8871D-04 450.00 * 2L S * 1.3314D-03 460.00 * 2 L ET * 1.3422D-03 470.00 * 2 L S * 1.6545D-03 480.00 * 2 L S * 1.7484D-03 490.00 * 2 L S * 1.8504D-03 500.00 * 2 L S * 2.0217D-03 510.00 * 2 L S * 1.9455D-03 520.00 * 2 L S * 1.7001D-03 530.00 * 2 + L S + + + + + + + + * 1.1620D-03 540.00 *2 LS * 9.2850D-04 550.00 * *T * 1.0363D-03 560.00 *S * 9.4744D-04 570.00 *T * 8.8210D-04 580.00 * * 7.2880D-04 590.00 * * 6.9293D-04 600.00 * * 5.9097D-04 610.00 * * 5.1728D-04 620.00 * * 4.3999D-04 630.00 * + + + + + + + + + * 4.3793D-04 640.00 * * 4.2593D-04 650.00 * * 3.1889D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 5 = 1.1540D-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 52.035 0.000 1.818 46.147 390.000 0.000 0.000 47.193 0.000 2.068 50.738 400.000 0.000 0.000 44.020 0.000 2.255 53.725 410.000 0.000 0.000 42.534 0.000 2.335 55.131 420.000 0.000 0.000 42.548 0.000 2.307 55.145 430.000 0.000 0.000 43.969 0.000 2.170 53.861 440.000 0.000 0.000 46.706 0.000 1.990 51.303 450.000 0.000 0.000 50.427 0.000 1.797 47.776 460.000 0.000 0.000 54.244 0.000 1.596 44.159 470.000 0.000 0.000 58.288 0.000 1.386 40.325 480.000 0.000 0.000 63.563 0.000 1.144 35.293 490.000 0.000 0.000 68.978 0.000 0.921 30.101 500.000 0.000 0.000 73.937 0.000 0.739 25.324 510.000 0.000 0.000 80.091 0.000 0.551 19.358 520.000 0.000 0.000 86.012 0.000 0.387 13.602 530.000 0.000 0.000 88.825 0.000 0.316 10.858 540.000 0.000 0.000 87.806 0.000 0.364 11.830 550.000 0.000 0.000 82.589 0.000 0.556 16.856 560.000 0.000 0.000 72.934 0.000 0.939 26.127 570.000 0.000 0.000 61.911 0.000 1.420 36.669 580.000 0.000 0.000 54.155 0.000 1.776 44.069 590.000 0.000 0.000 50.713 0.000 1.946 47.341 600.000 0.000 0.000 49.690 0.000 2.004 48.305 610.000 0.000 0.000 49.418 0.000 2.021 48.561 620.000 0.000 0.000 48.759 0.000 2.040 49.201 630.000 0.000 0.000 48.846 0.000 2.045 49.110 640.000 0.000 0.000 48.570 0.000 2.036 49.394 650.000 0.000 0.000 48.046 0.000 2.028 49.927 1 COMPARISON SPECTRA NUMBER 6 RESIDUAL 380.00 * L 2 S *-5.3778D-04 390.00 * L 2 S *-4.8613D-04 400.00 * L 2 S * 9.9881D-05 410.00 * L 2 S * 1.0678D-03 420.00 *1 L 2 S * 1.0845D-03 430.00 *1 + L + 2 + S + + + + + + * 9.9688D-04 440.00 *1 L 2 S * 8.0026D-04 450.00 * L 2 S * 9.9386D-04 460.00 * L 2 S * 7.0016D-04 470.00 * 2L S * 4.4548D-04 480.00 * 2 L S * 5.2195D-05 490.00 * 2 L S *-3.9774D-04 500.00 * 2 L S *-2.1528D-04 510.00 * 2 L S *-1.1185D-04 520.00 * 2 L S *-7.0997D-04 530.00 * 2 + L S + + + + + + + + *-5.6188D-04 540.00 *2 LS *-2.1266D-04 550.00 * LS * 3.8919D-04 560.00 *S * 3.7071D-04 570.00 * * 2.2530D-04 580.00 * * 1.0821D-04 590.00 * *-3.5608D-05 600.00 * *-2.1862D-04 610.00 * *-2.9123D-04 620.00 * *-4.5553D-04 630.00 * + + + + + + + + + *-5.6239D-04 640.00 * *-6.7053D-04 650.00 * *-8.7054D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 6 = 6.0332D-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 43.658 0.000 2.491 53.850 390.000 0.000 0.000 38.958 0.000 2.788 58.254 400.000 0.000 0.000 35.957 0.000 3.008 61.034 410.000 0.000 0.000 34.574 0.000 3.099 62.327 420.000 0.000 0.000 34.589 0.000 3.063 62.348 430.000 0.000 0.000 35.915 0.000 2.895 61.190 440.000 0.000 0.000 38.502 0.000 2.680 58.819 450.000 0.000 0.000 42.089 0.000 2.449 55.461 460.000 0.000 0.000 45.866 0.000 2.204 51.930 470.000 0.000 0.000 49.974 0.000 1.941 48.085 480.000 0.000 0.000 55.505 0.000 1.631 42.864 490.000 0.000 0.000 61.397 0.000 1.339 37.264 500.000 0.000 0.000 66.993 0.000 1.094 31.913 510.000 0.000 0.000 74.218 0.000 0.833 24.949 520.000 0.000 0.000 81.481 0.000 0.598 17.921 530.000 0.000 0.000 85.046 0.000 0.495 14.459 540.000 0.000 0.000 83.741 0.000 0.568 15.691 550.000 0.000 0.000 77.229 0.000 0.848 21.922 560.000 0.000 0.000 65.822 0.000 1.384 32.794 570.000 0.000 0.000 53.728 0.000 2.012 44.259 580.000 0.000 0.000 45.759 0.000 2.451 51.790 590.000 0.000 0.000 42.355 0.000 2.654 54.991 600.000 0.000 0.000 41.358 0.000 2.724 55.917 610.000 0.000 0.000 41.094 0.000 2.744 56.162 620.000 0.000 0.000 40.458 0.000 2.764 56.779 630.000 0.000 0.000 40.540 0.000 2.772 56.688 640.000 0.000 0.000 40.276 0.000 2.758 56.967 650.000 0.000 0.000 39.774 0.000 2.741 57.484 1 COMPARISON SPECTRA NUMBER 7 RESIDUAL 380.00 * L 2 S * 6.1153D-04 390.00 *1 L 2 S *-1.1237D-04 400.00 *1 L 2 S * 1.8374D-04 410.00 *1 L 2 S * 4.2559D-04 420.00 *1 L 2 S * 4.0473D-04 430.00 *1 + + 2 + S + + + + + + * 3.0996D-04 440.00 *1 L 2 S * 6.1146D-04 450.00 *1 L 2 S * 1.3585D-03 460.00 *1 L 2 S * 1.7861D-03 470.00 *1 L 2 S * 2.4295D-03 480.00 *1 L 2 S * 3.1158D-03 490.00 * 2 L S * 4.0976D-03 500.00 * 2 L S * 4.6831D-03 510.00 * 2 L S * 5.2623D-03 520.00 * 2 L ET * 5.6120D-03 530.00 * 2 +L S + + + + + + + + * 4.6356D-03 540.00 *2 L S * 3.4010D-03 550.00 * LS * 1.0258D-03 560.00 *S * 5.1255D-04 570.00 * * 3.4680D-04 580.00 * * 2.8142D-04 590.00 * * 2.6304D-04 600.00 * * 2.5343D-04 610.00 * * 2.4540D-04 620.00 * * 2.3702D-04 630.00 * + + + + + + + + + * 2.3694D-04 640.00 * * 2.4404D-04 650.00 * * 2.2990D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 7 = 2.4399D-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 35.744 0.000 3.390 60.865 390.000 0.000 0.000 31.414 0.000 3.737 64.848 400.000 0.000 0.000 28.716 0.000 3.994 67.291 410.000 0.000 0.000 27.490 0.000 4.096 68.414 420.000 0.000 0.000 27.505 0.000 4.049 68.446 430.000 0.000 0.000 28.686 0.000 3.844 67.470 440.000 0.000 0.000 31.010 0.000 3.587 65.402 450.000 0.000 0.000 34.295 0.000 3.318 62.387 460.000 0.000 0.000 37.836 0.000 3.022 59.141 470.000 0.000 0.000 41.790 0.000 2.698 55.511 480.000 0.000 0.000 47.282 0.000 2.310 50.408 490.000 0.000 0.000 53.358 0.000 1.934 44.708 500.000 0.000 0.000 59.355 0.000 1.611 39.034 510.000 0.000 0.000 67.443 0.000 1.258 31.299 520.000 0.000 0.000 75.997 0.000 0.927 23.075 530.000 0.000 0.000 80.361 0.000 0.777 18.862 540.000 0.000 0.000 78.743 0.000 0.887 20.370 550.000 0.000 0.000 70.915 0.000 1.295 27.790 560.000 0.000 0.000 58.046 0.000 2.029 39.925 570.000 0.000 0.000 45.465 0.000 2.830 51.704 580.000 0.000 0.000 37.714 0.000 3.358 58.928 590.000 0.000 0.000 34.524 0.000 3.596 61.880 600.000 0.000 0.000 33.602 0.000 3.680 62.719 610.000 0.000 0.000 33.358 0.000 3.703 62.939 620.000 0.000 0.000 32.776 0.000 3.722 63.502 630.000 0.000 0.000 32.851 0.000 3.733 63.416 640.000 0.000 0.000 32.611 0.000 3.712 63.677 650.000 0.000 0.000 32.156 0.000 3.684 64.159 1 COMPARISON SPECTRA NUMBER 8 RESIDUAL 380.00 *1 L 2 S * 4.9987D-04 390.00 *1 L 2 S *-4.6560D-04 400.00 * 1 L 2 S *-8.1893D-04 410.00 * 1 L 2 S *-1.4105D-03 420.00 * 1 L 2 S *-1.7884D-03 430.00 * 1 L + + 2+ S+ + + + + + *-1.7432D-03 440.00 * 1 L 2 S *-9.4590D-04 450.00 * 1 L 2 S *-6.2720D-04 460.00 * 1 L 2 S * 2.8801D-04 470.00 * 1 L 2 S * 1.3272D-03 480.00 *1 L 2 S * 2.8923D-03 490.00 *1 L 2 S * 4.4310D-03 500.00 * L2 S * 5.5818D-03 510.00 * 2 L S * 6.1741D-03 520.00 * 2 L ET * 6.6792D-03 530.00 * 2 L +S + + + + + + + + * 4.9592D-03 540.00 *2 LET * 2.9151D-03 550.00 **S * 1.6992D-03 560.00 *S * 1.0985D-03 570.00 * * 8.9397D-04 580.00 * * 8.0158D-04 590.00 * * 7.8456D-04 600.00 * * 7.4891D-04 610.00 * * 7.7920D-04 620.00 * * 7.4589D-04 630.00 * + + + + + + + + + * 8.2791D-04 640.00 * * 8.2771D-04 650.00 * * 8.4270D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 8 = 2.7556D-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 24.302 0.000 5.623 70.075 390.000 0.000 0.000 20.895 0.000 6.064 73.042 400.000 0.000 0.000 18.841 0.000 6.392 74.766 410.000 0.000 0.000 17.928 0.000 6.516 75.556 420.000 0.000 0.000 17.943 0.000 6.443 75.614 430.000 0.000 0.000 18.833 0.000 6.156 75.011 440.000 0.000 0.000 20.603 0.000 5.814 73.583 450.000 0.000 0.000 23.167 0.000 5.467 71.366 460.000 0.000 0.000 26.030 0.000 5.072 68.899 470.000 0.000 0.000 29.352 0.000 4.623 66.025 480.000 0.000 0.000 34.194 0.000 4.074 61.732 490.000 0.000 0.000 39.883 0.000 3.527 56.590 500.000 0.000 0.000 45.874 0.000 3.038 51.088 510.000 0.000 0.000 54.603 0.000 2.485 42.911 520.000 0.000 0.000 64.769 0.000 1.928 33.303 530.000 0.000 0.000 70.370 0.000 1.660 27.970 540.000 0.000 0.000 68.234 0.000 1.876 29.890 550.000 0.000 0.000 58.543 0.000 2.608 38.849 560.000 0.000 0.000 44.444 0.000 3.790 51.766 570.000 0.000 0.000 32.492 0.000 4.935 62.573 580.000 0.000 0.000 25.886 0.000 5.622 68.492 590.000 0.000 0.000 23.313 0.000 5.924 70.762 600.000 0.000 0.000 22.584 0.000 6.033 71.383 610.000 0.000 0.000 22.392 0.000 6.063 71.545 620.000 0.000 0.000 21.940 0.000 6.077 71.983 630.000 0.000 0.000 21.996 0.000 6.098 71.906 640.000 0.000 0.000 21.814 0.000 6.057 72.130 650.000 0.000 0.000 21.467 0.000 6.000 72.533 1 COMPARISON SPECTRA NUMBER 9 RESIDUAL 380.00 * 1 L 2 S *-1.6406D-03 390.00 * 1L 2 S *-1.5866D-03 400.00 * * 2 S *-1.7314D-03 410.00 * * 2 TE *-1.8833D-03 420.00 * * 2 S *-2.2184D-03 430.00 * * + + + 2 +S + + + + + *-1.6752D-03 440.00 * 1L 2 S *-1.8625D-03 450.00 * 1 L 2 S *-1.7922D-03 460.00 * 1 L 2 S *-1.5102D-03 470.00 * 1 L 2 S *-1.4661D-03 480.00 * 1 L 2 S *-8.6969D-04 490.00 * 1 L 2 S *-8.0039D-04 500.00 *1 L 2 S *-3.9880D-04 510.00 *1 L 2 S *-8.3949D-05 520.00 * 2L S * 2.8596D-04 530.00 * 2 L S+ + + + + + + + + *-1.6111D-04 540.00 *2L S *-4.9201D-04 550.00 **S *-5.3604D-04 560.00 *S *-6.5310D-04 570.00 * *-6.3764D-04 580.00 * *-5.9980D-04 590.00 * *-4.9689D-04 600.00 * *-5.0644D-04 610.00 * *-5.7425D-04 620.00 * *-5.9279D-04 630.00 * + + + + + + + + + *-6.1549D-04 640.00 * *-7.1398D-04 650.00 * *-5.9478D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 9 = 1.1834D-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 14.989 0.000 9.642 75.369 390.000 0.000 0.000 12.654 0.000 10.209 77.137 400.000 0.000 0.000 11.283 0.000 10.642 78.075 410.000 0.000 0.000 10.684 0.000 10.796 78.519 420.000 0.000 0.000 10.699 0.000 10.680 78.621 430.000 0.000 0.000 11.294 0.000 10.263 78.443 440.000 0.000 0.000 12.481 0.000 9.792 77.728 450.000 0.000 0.000 14.229 0.000 9.335 76.436 460.000 0.000 0.000 16.241 0.000 8.797 74.962 470.000 0.000 0.000 18.655 0.000 8.169 73.176 480.000 0.000 0.000 22.324 0.000 7.395 70.281 490.000 0.000 0.000 26.881 0.000 6.609 66.510 500.000 0.000 0.000 31.989 0.000 5.889 62.122 510.000 0.000 0.000 40.049 0.000 5.068 54.883 520.000 0.000 0.000 50.521 0.000 4.181 45.298 530.000 0.000 0.000 56.861 0.000 3.729 39.411 540.000 0.000 0.000 54.339 0.000 4.153 41.509 550.000 0.000 0.000 43.840 0.000 5.429 50.731 560.000 0.000 0.000 30.599 0.000 7.253 62.148 570.000 0.000 0.000 20.919 0.000 8.832 70.249 580.000 0.000 0.000 16.083 0.000 9.711 74.206 590.000 0.000 0.000 14.287 0.000 10.093 75.620 600.000 0.000 0.000 13.785 0.000 10.237 75.978 610.000 0.000 0.000 13.653 0.000 10.277 76.069 620.000 0.000 0.000 13.349 0.000 10.279 76.372 630.000 0.000 0.000 13.385 0.000 10.316 76.300 640.000 0.000 0.000 13.266 0.000 10.240 76.494 650.000 0.000 0.000 13.040 0.000 10.131 76.829 1 COMPARISON SPECTRA NUMBER 10 RESIDUAL 380.00 * L 1 2 S *-1.4024D-04 390.00 * L 1 2 S * 3.6487D-04 400.00 * L 1 2 S * 2.8635D-04 410.00 * L 1 2 S * 5.5845D-05 420.00 * L 1 2 S * 1.2623D-04 430.00 * L 1 + + + 2 + S + + + + + *-4.6838D-05 440.00 * L 1 2 S *-2.5091D-04 450.00 * L 1 2 TE *-6.7391D-04 460.00 * L 1 2 S *-9.6312D-04 470.00 * L 1 2 TE *-1.7350D-03 480.00 * * 2 S *-2.1928D-03 490.00 * 1L 2 S *-2.9625D-03 500.00 * 1 L 2 S *-3.3921D-03 510.00 *1 L 2 TE *-3.5841D-03 520.00 *1 L 2 TE *-3.7381D-03 530.00 * L2 S + + + + + + + + + *-2.8892D-03 540.00 ** S *-1.9295D-03 550.00 *2S *-1.1578D-03 560.00 *S *-7.7205D-04 570.00 * *-5.9342D-04 580.00 * *-5.2855D-04 590.00 * *-5.3182D-04 600.00 * *-4.1924D-04 610.00 * *-4.8494D-04 620.00 * *-3.9457D-04 630.00 * + + + + + + + + + *-4.1907D-04 640.00 * *-4.2026D-04 650.00 * *-4.0380D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 10 = 1.6713D-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 8.534 0.000 16.631 74.835 390.000 0.000 0.000 7.105 0.000 17.366 75.529 400.000 0.000 0.000 6.280 0.000 17.943 75.778 410.000 0.000 0.000 5.925 0.000 18.138 75.936 420.000 0.000 0.000 5.939 0.000 17.959 76.102 430.000 0.000 0.000 6.303 0.000 17.352 76.345 440.000 0.000 0.000 7.024 0.000 16.694 76.283 450.000 0.000 0.000 8.094 0.000 16.086 75.820 460.000 0.000 0.000 9.354 0.000 15.351 75.295 470.000 0.000 0.000 10.909 0.000 14.471 74.621 480.000 0.000 0.000 13.345 0.000 13.392 73.263 490.000 0.000 0.000 16.503 0.000 12.291 71.206 500.000 0.000 0.000 20.225 0.000 11.279 68.495 510.000 0.000 0.000 26.503 0.000 10.160 63.337 520.000 0.000 0.000 35.532 0.000 8.909 55.559 530.000 0.000 0.000 41.539 0.000 8.252 50.209 540.000 0.000 0.000 39.007 0.000 9.030 51.962 550.000 0.000 0.000 29.471 0.000 11.056 59.473 560.000 0.000 0.000 19.011 0.000 13.653 67.336 570.000 0.000 0.000 12.292 0.000 15.722 71.986 580.000 0.000 0.000 9.195 0.000 16.819 73.985 590.000 0.000 0.000 8.084 0.000 17.301 74.615 600.000 0.000 0.000 7.775 0.000 17.492 74.733 610.000 0.000 0.000 7.694 0.000 17.546 74.759 620.000 0.000 0.000 7.513 0.000 17.527 74.960 630.000 0.000 0.000 7.532 0.000 17.587 74.881 640.000 0.000 0.000 7.466 0.000 17.459 75.075 650.000 0.000 0.000 7.338 0.000 17.271 75.391 1 COMPARISON SPECTRA NUMBER 11 RESIDUAL 380.00 *L 1 2 S * 5.9414D-04 390.00 *L 1 2 S * 1.1396D-03 400.00 *L 1 2 S * 1.2753D-03 410.00 *L 1 2 S * 1.1822D-03 420.00 *L 1 2 S * 1.3989D-03 430.00 *L +1 + 2+ + S + + + + + * 1.1330D-03 440.00 *L 1 2 S * 8.7016D-04 450.00 * L 1 2 S * 4.3846D-04 460.00 * L 1 2 S *-2.0127D-04 470.00 * L 1 2 S *-9.1853D-04 480.00 * L 1 2 S *-1.6647D-03 490.00 * L 1 2 S *-2.4255D-03 500.00 * L 1 2 S *-3.2694D-03 510.00 * * 2 S *-3.6232D-03 520.00 *1L 2 S *-3.6851D-03 530.00 *L 2 S + + + + + + + + + *-2.4258D-03 540.00 *2 S *-1.3039D-03 550.00 *S *-4.6193D-04 560.00 *S *-2.8899D-05 570.00 * * 2.3226D-04 580.00 * * 3.1371D-04 590.00 * * 3.7611D-04 600.00 * * 4.0636D-04 610.00 * * 4.4293D-04 620.00 * * 5.3614D-04 630.00 * + + + + + + + + + * 5.1282D-04 640.00 * * 6.0453D-04 650.00 * * 6.1127D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 11 = 1.5877D-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 4.882 0.000 26.516 68.602 390.000 0.000 0.000 4.025 0.000 27.415 68.560 400.000 0.000 0.000 3.534 0.000 28.138 68.328 410.000 0.000 0.000 3.326 0.000 28.374 68.300 420.000 0.000 0.000 3.338 0.000 28.128 68.534 430.000 0.000 0.000 3.561 0.000 27.321 69.118 440.000 0.000 0.000 3.996 0.000 26.467 69.538 450.000 0.000 0.000 4.640 0.000 25.702 69.657 460.000 0.000 0.000 5.414 0.000 24.759 69.827 470.000 0.000 0.000 6.387 0.000 23.610 70.003 480.000 0.000 0.000 7.940 0.000 22.207 69.852 490.000 0.000 0.000 10.010 0.000 20.778 69.212 500.000 0.000 0.000 12.530 0.000 19.474 67.996 510.000 0.000 0.000 16.955 0.000 18.115 64.930 520.000 0.000 0.000 23.786 0.000 16.619 59.595 530.000 0.000 0.000 28.650 0.000 15.861 55.489 540.000 0.000 0.000 26.457 0.000 17.069 56.474 550.000 0.000 0.000 18.942 0.000 19.805 61.253 560.000 0.000 0.000 11.525 0.000 23.065 65.410 570.000 0.000 0.000 7.169 0.000 25.555 67.276 580.000 0.000 0.000 5.266 0.000 26.843 67.891 590.000 0.000 0.000 4.597 0.000 27.417 67.987 600.000 0.000 0.000 4.411 0.000 27.655 67.935 610.000 0.000 0.000 4.362 0.000 27.723 67.915 620.000 0.000 0.000 4.257 0.000 27.678 68.064 630.000 0.000 0.000 4.267 0.000 27.764 67.969 640.000 0.000 0.000 4.232 0.000 27.579 68.189 650.000 0.000 0.000 4.163 0.000 27.305 68.532 1 COMPARISON SPECTRA NUMBER 12 RESIDUAL 380.00 * 1 2 S * 2.8102D-04 390.00 * 1 2 S * 6.2089D-04 400.00 * 1 2 S * 4.8916D-04 410.00 * 1 2 S * 3.2495D-04 420.00 * 1 2 S * 2.8317D-04 430.00 * + 1 + 2 + + S + + + + + *-9.3654D-06 440.00 * 1 2 S *-2.2873D-04 450.00 *L 1 2 S *-6.6466D-04 460.00 *L 1 2 S *-1.1264D-03 470.00 *L 1 2 S *-1.3260D-03 480.00 *L 1 2 S *-2.2057D-03 490.00 *L 1 2 S *-2.6481D-03 500.00 *L 1 2 S *-3.2554D-03 510.00 *L 1 2 S *-3.4709D-03 520.00 *L1 2 TE *-3.5303D-03 530.00 *12 S + + + + + + + + + *-2.6360D-03 540.00 *2S *-1.8359D-03 550.00 *S *-1.1594D-03 560.00 *S *-8.1387D-04 570.00 * *-8.1739D-04 580.00 * *-7.5760D-04 590.00 * *-7.3675D-04 600.00 * *-6.8819D-04 610.00 * *-5.4867D-04 620.00 * *-5.5691D-04 630.00 * + + + + + + + + + *-4.7634D-04 640.00 * *-3.9705D-04 650.00 * *-4.0808D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 12 = 1.6070D-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 2.570 0.000 41.212 56.217 390.000 0.000 0.000 2.100 0.000 42.225 55.675 400.000 0.000 0.000 1.831 0.000 43.051 55.118 410.000 0.000 0.000 1.720 0.000 43.312 54.969 420.000 0.000 0.000 1.729 0.000 43.014 55.257 430.000 0.000 0.000 1.857 0.000 42.052 56.091 440.000 0.000 0.000 2.099 0.000 41.044 56.857 450.000 0.000 0.000 2.456 0.000 40.160 57.384 460.000 0.000 0.000 2.892 0.000 39.046 58.061 470.000 0.000 0.000 3.451 0.000 37.666 58.883 480.000 0.000 0.000 4.357 0.000 35.977 59.665 490.000 0.000 0.000 5.590 0.000 34.253 60.157 500.000 0.000 0.000 7.125 0.000 32.692 60.183 510.000 0.000 0.000 9.887 0.000 31.183 58.930 520.000 0.000 0.000 14.363 0.000 29.626 56.012 530.000 0.000 0.000 17.702 0.000 28.932 53.366 540.000 0.000 0.000 16.059 0.000 30.587 53.355 550.000 0.000 0.000 10.965 0.000 33.845 55.190 560.000 0.000 0.000 6.352 0.000 37.531 56.116 570.000 0.000 0.000 3.827 0.000 40.273 55.900 580.000 0.000 0.000 2.769 0.000 41.667 55.564 590.000 0.000 0.000 2.402 0.000 42.297 55.301 600.000 0.000 0.000 2.300 0.000 42.567 55.133 610.000 0.000 0.000 2.273 0.000 42.645 55.082 620.000 0.000 0.000 2.218 0.000 42.577 55.204 630.000 0.000 0.000 2.222 0.000 42.684 55.094 640.000 0.000 0.000 2.207 0.000 42.452 55.341 650.000 0.000 0.000 2.174 0.000 42.106 55.720 1 COMPARISON SPECTRA NUMBER 13 RESIDUAL 380.00 * 2 1 S * 1.3088D-03 390.00 * 2 1 S * 1.2385D-03 400.00 * 2 1 S * 8.0874D-04 410.00 * 2 1 S * 5.5533D-04 420.00 * 2 1 S * 4.0610D-04 430.00 * + 2 + 1 + + S + + + + + * 5.6069D-04 440.00 * 2 1 S * 7.6188D-04 450.00 * 2 1 S * 8.6806D-04 460.00 * 2 1 S * 9.9957D-04 470.00 * 2 1 S * 1.4741D-03 480.00 * 2 1 S * 1.2761D-03 490.00 * * S * 1.3435D-03 500.00 * * S * 8.8871D-04 510.00 * * S * 3.7910D-04 520.00 * * S *-7.1148D-05 530.00 * * S + + + + + + + + + * 7.6740D-05 540.00 **S * 1.0473D-04 550.00 *S * 2.0146D-04 560.00 *S * 3.0841D-04 570.00 * * 2.7051D-04 580.00 * * 2.5859D-04 590.00 * * 1.2466D-04 600.00 * * 8.9142D-05 610.00 * * 1.3158D-04 620.00 * * 1.1952D-04 630.00 * + + + + + + + + + * 1.0503D-04 640.00 * * 7.0586D-05 650.00 * * 3.9645D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 13 = 7.3201D-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 1.398 0.000 56.637 41.966 390.000 0.000 0.000 1.133 0.000 57.607 41.259 400.000 0.000 0.000 0.983 0.000 58.401 40.616 410.000 0.000 0.000 0.921 0.000 58.648 40.431 420.000 0.000 0.000 0.928 0.000 58.353 40.719 430.000 0.000 0.000 1.003 0.000 57.405 41.592 440.000 0.000 0.000 1.141 0.000 56.411 42.448 450.000 0.000 0.000 1.344 0.000 55.544 43.112 460.000 0.000 0.000 1.595 0.000 54.436 43.969 470.000 0.000 0.000 1.923 0.000 53.039 45.039 480.000 0.000 0.000 2.459 0.000 51.315 46.227 490.000 0.000 0.000 3.199 0.000 49.541 47.261 500.000 0.000 0.000 4.133 0.000 47.934 47.933 510.000 0.000 0.000 5.829 0.000 46.469 47.702 520.000 0.000 0.000 8.644 0.000 45.070 46.286 530.000 0.000 0.000 10.787 0.000 44.563 44.650 540.000 0.000 0.000 9.637 0.000 46.398 43.964 550.000 0.000 0.000 6.364 0.000 49.654 43.982 560.000 0.000 0.000 3.563 0.000 53.216 43.221 570.000 0.000 0.000 2.099 0.000 55.817 42.085 580.000 0.000 0.000 1.502 0.000 57.122 41.377 590.000 0.000 0.000 1.297 0.000 57.714 40.989 600.000 0.000 0.000 1.239 0.000 57.974 40.787 610.000 0.000 0.000 1.224 0.000 58.049 40.727 620.000 0.000 0.000 1.195 0.000 57.974 40.830 630.000 0.000 0.000 1.196 0.000 58.081 40.723 640.000 0.000 0.000 1.190 0.000 57.848 40.963 650.000 0.000 0.000 1.175 0.000 57.496 41.330 1 COMPARISON SPECTRA NUMBER 14 RESIDUAL 380.00 * 2 1 S * 6.3366D-04 390.00 * 2 1 S * 6.6040D-04 400.00 * 2 1 S * 4.7830D-04 410.00 * 2 1 S * 4.6700D-04 420.00 * 2 1 S * 3.6371D-04 430.00 * 2+ + + 1 + S + + + + + * 6.0770D-04 440.00 * 2 1 S * 6.4770D-04 450.00 * 2 1 S * 6.4209D-04 460.00 * 2 1 S * 6.4285D-04 470.00 * 2 1 S * 7.7948D-04 480.00 * 2 1 S * 7.2200D-04 490.00 * 2 1 S * 7.2019D-04 500.00 * 2 1 S * 6.6668D-04 510.00 * 2 1 S * 6.1380D-04 520.00 *2 1 S * 6.1208D-04 530.00 *21ET + + + + + + + + + * 6.4067D-04 540.00 *1S * 6.9053D-04 550.00 *S * 6.6079D-04 560.00 *T * 6.0320D-04 570.00 * * 5.4521D-04 580.00 * * 5.7238D-04 590.00 * * 5.9018D-04 600.00 * * 5.7423D-04 610.00 * * 6.2049D-04 620.00 * * 6.0195D-04 630.00 * + + + + + + + + + * 5.9463D-04 640.00 * * 5.4124D-04 650.00 * * 5.8268D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 14 = 6.3847D-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 0.534 0.000 77.562 21.904 390.000 0.000 0.000 0.429 0.000 78.219 21.352 400.000 0.000 0.000 0.370 0.000 78.755 20.875 410.000 0.000 0.000 0.346 0.000 78.918 20.736 420.000 0.000 0.000 0.349 0.000 78.716 20.935 430.000 0.000 0.000 0.381 0.000 78.063 21.557 440.000 0.000 0.000 0.437 0.000 77.373 22.190 450.000 0.000 0.000 0.518 0.000 76.771 22.711 460.000 0.000 0.000 0.621 0.000 75.986 23.393 470.000 0.000 0.000 0.758 0.000 74.976 24.266 480.000 0.000 0.000 0.986 0.000 73.707 25.307 490.000 0.000 0.000 1.304 0.000 72.379 26.317 500.000 0.000 0.000 1.712 0.000 71.165 27.123 510.000 0.000 0.000 2.454 0.000 70.114 27.432 520.000 0.000 0.000 3.704 0.000 69.207 27.089 530.000 0.000 0.000 4.660 0.000 68.992 26.347 540.000 0.000 0.000 4.084 0.000 70.467 25.449 550.000 0.000 0.000 2.604 0.000 72.814 24.582 560.000 0.000 0.000 1.407 0.000 75.288 23.306 570.000 0.000 0.000 0.808 0.000 77.050 22.142 580.000 0.000 0.000 0.572 0.000 77.917 21.511 590.000 0.000 0.000 0.491 0.000 78.311 21.198 600.000 0.000 0.000 0.468 0.000 78.486 21.046 610.000 0.000 0.000 0.462 0.000 78.537 21.001 620.000 0.000 0.000 0.451 0.000 78.482 21.067 630.000 0.000 0.000 0.451 0.000 78.556 20.992 640.000 0.000 0.000 0.450 0.000 78.393 21.157 650.000 0.000 0.000 0.446 0.000 78.145 21.410 1 COMPARISON SPECTRA NUMBER 15 RESIDUAL 380.00 * 2 1 S *-7.4520D-04 390.00 * 2 1 TE *-7.4414D-04 400.00 * 2 1 S *-6.7922D-04 410.00 * 2 1 S *-5.3928D-04 420.00 * 2 1 S *-5.3884D-04 430.00 * 2 + + + + S + + + + + *-7.4924D-04 440.00 * 2 1 S *-6.6313D-04 450.00 * 2 1 S *-6.8530D-04 460.00 * 2 1 S *-6.6940D-04 470.00 * 2 1 TE *-6.1731D-04 480.00 * 2 1 S *-5.5840D-04 490.00 * 2 1 S *-3.5144D-04 500.00 * 2 1 S *-2.0932D-04 510.00 *2 1 S * 8.4264D-05 520.00 * 1S * 2.5257D-04 530.00 * S + + + + + + + + + * 2.5464D-04 540.00 *1S * 8.1226D-05 550.00 *S *-6.0834D-05 560.00 *S *-1.5911D-04 570.00 * *-2.2031D-05 580.00 * *-2.1544D-05 590.00 * * 2.4383D-05 600.00 * * 1.1947D-04 610.00 * * 2.6796D-04 620.00 * * 3.4527D-04 630.00 * + + + + + + + + + * 4.4230D-04 640.00 * * 4.7764D-04 650.00 * * 4.0261D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 15 = 4.7615D-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 0.207 0.000 89.965 9.828 390.000 0.000 0.000 0.166 0.000 90.299 9.535 400.000 0.000 0.000 0.142 0.000 90.571 9.287 410.000 0.000 0.000 0.133 0.000 90.653 9.214 420.000 0.000 0.000 0.134 0.000 90.550 9.316 430.000 0.000 0.000 0.147 0.000 90.216 9.637 440.000 0.000 0.000 0.170 0.000 89.861 9.969 450.000 0.000 0.000 0.202 0.000 89.550 10.248 460.000 0.000 0.000 0.244 0.000 89.141 10.615 470.000 0.000 0.000 0.300 0.000 88.607 11.093 480.000 0.000 0.000 0.393 0.000 87.929 11.678 490.000 0.000 0.000 0.525 0.000 87.209 12.266 500.000 0.000 0.000 0.696 0.000 86.545 12.759 510.000 0.000 0.000 1.006 0.000 85.981 13.013 520.000 0.000 0.000 1.529 0.000 85.521 12.949 530.000 0.000 0.000 1.929 0.000 85.449 12.623 540.000 0.000 0.000 1.671 0.000 86.276 12.053 550.000 0.000 0.000 1.046 0.000 87.524 11.430 560.000 0.000 0.000 0.554 0.000 88.811 10.635 570.000 0.000 0.000 0.314 0.000 89.713 9.973 580.000 0.000 0.000 0.221 0.000 90.151 9.628 590.000 0.000 0.000 0.189 0.000 90.350 9.460 600.000 0.000 0.000 0.180 0.000 90.439 9.381 610.000 0.000 0.000 0.178 0.000 90.464 9.358 620.000 0.000 0.000 0.174 0.000 90.436 9.390 630.000 0.000 0.000 0.174 0.000 90.474 9.352 640.000 0.000 0.000 0.173 0.000 90.390 9.437 650.000 0.000 0.000 0.172 0.000 90.262 9.566 1 COMPARISON SPECTRA NUMBER 16 RESIDUAL 380.00 *2 1S *-5.4260D-04 390.00 *2 1 S *-5.7044D-04 400.00 *2 1 S *-5.9268D-04 410.00 *2 1S *-5.0751D-04 420.00 *2 1 S *-4.9907D-04 430.00 *2 + + + + 1 S + + + + + *-5.2991D-04 440.00 *2 1 S *-6.4967D-04 450.00 *2 1 S *-6.5882D-04 460.00 *2 1 S *-6.9794D-04 470.00 *2 1 S *-7.9047D-04 480.00 *2 1TE *-5.7412D-04 490.00 *2 1S *-4.0774D-04 500.00 * 1S *-7.9576D-05 510.00 * 1S * 9.8185D-05 520.00 * S * 3.4779D-04 530.00 * S + + + + + + + + + * 2.4808D-04 540.00 * S * 1.1708D-04 550.00 *S * 2.1254D-04 560.00 *T * 3.2044D-04 570.00 * * 2.4670D-04 580.00 * * 2.8105D-04 590.00 * * 2.4012D-04 600.00 * * 2.4044D-04 610.00 * * 8.9993D-05 620.00 * * 1.6526D-04 630.00 * + + + + + + + + + * 6.4395D-05 640.00 * * 9.4301D-05 650.00 * * 1.1335D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 16 = 4.3352D-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 0.079 0.000 95.947 3.975 390.000 0.000 0.000 0.063 0.000 96.090 3.848 400.000 0.000 0.000 0.054 0.000 96.206 3.741 410.000 0.000 0.000 0.050 0.000 96.241 3.709 420.000 0.000 0.000 0.051 0.000 96.196 3.753 430.000 0.000 0.000 0.056 0.000 96.054 3.891 440.000 0.000 0.000 0.064 0.000 95.901 4.034 450.000 0.000 0.000 0.077 0.000 95.767 4.156 460.000 0.000 0.000 0.093 0.000 95.591 4.317 470.000 0.000 0.000 0.115 0.000 95.358 4.527 480.000 0.000 0.000 0.151 0.000 95.061 4.788 490.000 0.000 0.000 0.203 0.000 94.744 5.053 500.000 0.000 0.000 0.270 0.000 94.450 5.280 510.000 0.000 0.000 0.392 0.000 94.202 5.406 520.000 0.000 0.000 0.598 0.000 94.004 5.397 530.000 0.000 0.000 0.755 0.000 93.981 5.264 540.000 0.000 0.000 0.650 0.000 94.352 4.998 550.000 0.000 0.000 0.404 0.000 94.897 4.699 560.000 0.000 0.000 0.212 0.000 95.454 4.334 570.000 0.000 0.000 0.120 0.000 95.841 4.040 580.000 0.000 0.000 0.084 0.000 96.027 3.889 590.000 0.000 0.000 0.072 0.000 96.112 3.816 600.000 0.000 0.000 0.068 0.000 96.150 3.782 610.000 0.000 0.000 0.067 0.000 96.161 3.772 620.000 0.000 0.000 0.066 0.000 96.148 3.786 630.000 0.000 0.000 0.066 0.000 96.165 3.769 640.000 0.000 0.000 0.066 0.000 96.129 3.806 650.000 0.000 0.000 0.065 0.000 96.074 3.861 1 COMPARISON SPECTRA NUMBER 17 RESIDUAL 380.00 * S * 5.0055D-04 390.00 * 1S * 2.4452D-04 400.00 * 1S * 4.1118D-04 410.00 * S * 3.6681D-04 420.00 * 1S * 4.6162D-04 430.00 * + + + + 1S + + + + + * 4.2078D-04 440.00 * 1S * 3.5946D-04 450.00 * 1S * 3.9457D-04 460.00 * S * 4.9679D-04 470.00 * 1S * 5.1185D-04 480.00 * S * 6.5441D-04 490.00 * S * 7.3382D-04 500.00 * 1S * 9.0772D-04 510.00 * S * 1.0620D-03 520.00 * S * 9.8506D-04 530.00 * S + + + + + + + + + * 6.4322D-04 540.00 * S * 4.2961D-04 550.00 *S * 8.9077D-05 560.00 *S *-2.2534D-04 570.00 * *-2.6524D-04 580.00 * *-4.1799D-04 590.00 * *-4.5389D-04 600.00 * *-5.5156D-04 610.00 * *-6.0160D-04 620.00 * *-7.2713D-04 630.00 * + + + + + + + + + *-7.2718D-04 640.00 * *-5.9937D-04 650.00 * *-5.8541D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 17 = 5.9551D-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 0.033 0.000 98.263 1.704 390.000 0.000 0.000 0.026 0.000 98.326 1.648 400.000 0.000 0.000 0.022 0.000 98.376 1.601 410.000 0.000 0.000 0.021 0.000 98.392 1.587 420.000 0.000 0.000 0.021 0.000 98.372 1.606 430.000 0.000 0.000 0.023 0.000 98.310 1.667 440.000 0.000 0.000 0.027 0.000 98.243 1.730 450.000 0.000 0.000 0.032 0.000 98.184 1.784 460.000 0.000 0.000 0.039 0.000 98.106 1.855 470.000 0.000 0.000 0.048 0.000 98.004 1.948 480.000 0.000 0.000 0.064 0.000 97.873 2.063 490.000 0.000 0.000 0.086 0.000 97.732 2.182 500.000 0.000 0.000 0.114 0.000 97.602 2.284 510.000 0.000 0.000 0.166 0.000 97.492 2.342 520.000 0.000 0.000 0.254 0.000 97.405 2.341 530.000 0.000 0.000 0.320 0.000 97.396 2.284 540.000 0.000 0.000 0.275 0.000 97.562 2.163 550.000 0.000 0.000 0.170 0.000 97.802 2.027 560.000 0.000 0.000 0.089 0.000 98.047 1.864 570.000 0.000 0.000 0.050 0.000 98.217 1.733 580.000 0.000 0.000 0.035 0.000 98.299 1.666 590.000 0.000 0.000 0.030 0.000 98.336 1.634 600.000 0.000 0.000 0.029 0.000 98.352 1.619 610.000 0.000 0.000 0.028 0.000 98.357 1.615 620.000 0.000 0.000 0.028 0.000 98.351 1.621 630.000 0.000 0.000 0.027 0.000 98.359 1.614 640.000 0.000 0.000 0.027 0.000 98.343 1.630 650.000 0.000 0.000 0.027 0.000 98.319 1.654 1 COMPARISON SPECTRA NUMBER 18 RESIDUAL 380.00 * S *-6.6321D-04 390.00 * 1S *-6.6970D-04 400.00 * S *-4.4646D-04 410.00 * S *-3.2227D-04 420.00 * 1S *-2.7343D-04 430.00 * + + + + S + + + + + *-1.2003D-04 440.00 * S * 3.5516D-07 450.00 * S * 2.5198D-04 460.00 * S * 4.2928D-04 470.00 * S * 4.0593D-04 480.00 * S * 6.5821D-04 490.00 * S * 6.0339D-04 500.00 * 1S * 7.1728D-04 510.00 * S * 6.0465D-04 520.00 * S * 5.5926D-04 530.00 * S + + + + + + + + + * 2.0143D-04 540.00 * S * 1.4741D-05 550.00 *S *-1.6035D-04 560.00 *S *-1.4371D-04 570.00 * *-1.7004D-04 580.00 * *-1.1761D-04 590.00 * *-5.1490D-05 600.00 * *-4.8349D-05 610.00 * *-9.8219D-05 620.00 * *-1.2407D-04 630.00 * + + + + + + + + + *-1.2379D-04 640.00 * *-2.9684D-04 650.00 * *-1.8412D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 18 = 3.9129D-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 0.015 0.000 99.199 0.786 390.000 0.000 0.000 0.012 0.000 99.228 0.760 400.000 0.000 0.000 0.010 0.000 99.251 0.739 410.000 0.000 0.000 0.010 0.000 99.258 0.732 420.000 0.000 0.000 0.010 0.000 99.249 0.741 430.000 0.000 0.000 0.011 0.000 99.220 0.769 440.000 0.000 0.000 0.012 0.000 99.189 0.799 450.000 0.000 0.000 0.015 0.000 99.162 0.823 460.000 0.000 0.000 0.018 0.000 99.125 0.857 470.000 0.000 0.000 0.022 0.000 99.078 0.900 480.000 0.000 0.000 0.029 0.000 99.016 0.954 490.000 0.000 0.000 0.039 0.000 98.951 1.010 500.000 0.000 0.000 0.052 0.000 98.890 1.058 510.000 0.000 0.000 0.076 0.000 98.838 1.086 520.000 0.000 0.000 0.116 0.000 98.798 1.086 530.000 0.000 0.000 0.147 0.000 98.794 1.059 540.000 0.000 0.000 0.126 0.000 98.871 1.002 550.000 0.000 0.000 0.078 0.000 98.984 0.938 560.000 0.000 0.000 0.041 0.000 99.098 0.861 570.000 0.000 0.000 0.023 0.000 99.177 0.800 580.000 0.000 0.000 0.016 0.000 99.215 0.769 590.000 0.000 0.000 0.014 0.000 99.232 0.754 600.000 0.000 0.000 0.013 0.000 99.240 0.747 610.000 0.000 0.000 0.013 0.000 99.242 0.745 620.000 0.000 0.000 0.013 0.000 99.240 0.748 630.000 0.000 0.000 0.013 0.000 99.243 0.744 640.000 0.000 0.000 0.013 0.000 99.236 0.752 650.000 0.000 0.000 0.012 0.000 99.224 0.763