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 o-CAPAZOXS, komplexy s Pb, mˆ©en¡ 2., monomery Petr Mik¨¡k, 30.4.1996 METAL1 METAL2 LIGAND1 LIGAND2 PROTON HYDROXO ******** ******** ********* ********* ******** ********* PB ABSENT CX ABSENT ABSENT ABSENT SPECIES FORMULA LOG BETA F OR V MOL.ABS. 1 PB(1)CX(1).................... 5.0000 VARY VARY 2 PB(1)CX(2).................... 10.0000 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... CX THE MOL. ABS. OF ALL OTHER COMPONENTS WILL BE FIXED THE FOLLOWING SPECIES AND/OR COMPLEXES HAVE FIXED (ZERO OR READ IN) MOL.ABS. PB MTL2 IS ABSENT LIG2 IS ABSENT *** BRONSTED CONSTANTS WILL BE CALCULATED *** NUMBER OF CYCLES DESIRED = 50 TEMPERATURE IS 25.0DEGREE C SPECIAL REGION COVERED IS 380.0 TO 580.0 AT 10.0 INTERVALS ABSORBANCE MATRIX FOR 18 SOLUTIONS AND 21 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 1 0.3591 0.3265 0.3163 0.3301 0.3575 0.4011 0.4541 0.5399 0.6470 0.7424 0.8539 0.9420 0.9158 0.8609 0.8256 0.6912 0.4303 0.2104 0.0884 0.0374 0.0167 2 0.3723 0.3474 0.3415 0.3541 0.3773 0.4132 0.4579 0.5321 0.6242 0.7069 0.8009 0.8743 0.8535 0.7986 0.7620 0.6449 0.4185 0.2138 0.0926 0.0399 0.0182 3 0.3806 0.3630 0.3604 0.3724 0.3914 0.4224 0.4604 0.5253 0.6081 0.6803 0.7601 0.8238 0.8043 0.7520 0.7116 0.6088 0.4079 0.2151 0.0945 0.0406 0.0184 4 0.3875 0.3756 0.3758 0.3873 0.4037 0.4299 0.4620 0.5192 0.5929 0.6559 0.7239 0.7780 0.7619 0.7088 0.6684 0.5767 0.3985 0.2161 0.0964 0.0419 0.0189 5 0.3953 0.3885 0.3924 0.4033 0.4168 0.4371 0.4640 0.5126 0.5741 0.6280 0.6820 0.7271 0.7130 0.6616 0.6172 0.5389 0.3852 0.2149 0.0970 0.0419 0.0191 6 0.4010 0.3985 0.4049 0.4161 0.4272 0.4438 0.4648 0.5066 0.5617 0.6072 0.6514 0.6881 0.6743 0.6248 0.5799 0.5110 0.3763 0.2153 0.0980 0.0428 0.0197 7 0.4039 0.4047 0.4135 0.4238 0.4333 0.4468 0.4647 0.5011 0.5507 0.5909 0.6267 0.6575 0.6444 0.5956 0.5507 0.4888 0.3681 0.2148 0.0981 0.0429 0.0196 8 0.4069 0.4117 0.4218 0.4324 0.4399 0.4507 0.4649 0.4966 0.5401 0.5735 0.6024 0.6272 0.6156 0.5671 0.5206 0.4666 0.3604 0.2140 0.0985 0.0432 0.0198 9 0.4105 0.4171 0.4292 0.4393 0.4460 0.4538 0.4650 0.4920 0.5293 0.5578 0.5798 0.5993 0.5882 0.5404 0.4931 0.4456 0.3527 0.2133 0.0991 0.0439 0.0207 10 0.4099 0.4194 0.4327 0.4426 0.4482 0.4543 0.4629 0.4871 0.5206 0.5450 0.5613 0.5767 0.5665 0.5191 0.4712 0.4291 0.3459 0.2118 0.0986 0.0436 0.0205 11 0.4102 0.4209 0.4351 0.4446 0.4494 0.4541 0.4610 0.4828 0.5128 0.5344 0.5462 0.5587 0.5488 0.5021 0.4536 0.4153 0.3397 0.2099 0.0982 0.0434 0.0201 12 0.4087 0.4217 0.4370 0.4470 0.4505 0.4537 0.4587 0.4766 0.5021 0.5193 0.5266 0.5341 0.5246 0.4786 0.4299 0.3964 0.3316 0.2077 0.0974 0.0435 0.0203 13 0.4056 0.4206 0.4378 0.4470 0.4501 0.4513 0.4535 0.4674 0.4877 0.4993 0.4990 0.5003 0.4915 0.4452 0.3955 0.3688 0.3182 0.2033 0.0961 0.0430 0.0209 14 0.3991 0.4149 0.4325 0.4422 0.4446 0.4452 0.4469 0.4589 0.4765 0.4858 0.4815 0.4802 0.4708 0.4249 0.3741 0.3512 0.3076 0.1978 0.0932 0.0413 0.0192 15 0.3945 0.4103 0.4279 0.4376 0.4399 0.4408 0.4419 0.4527 0.4693 0.4768 0.4703 0.4666 0.4571 0.4112 0.3601 0.3391 0.3002 0.1941 0.0918 0.0413 0.0197 16 0.3892 0.4050 0.4218 0.4319 0.4342 0.4350 0.4366 0.4470 0.4625 0.4693 0.4616 0.4568 0.4467 0.4006 0.3498 0.3298 0.2934 0.1906 0.0902 0.0404 0.0196 17 0.3798 0.3951 0.4123 0.4220 0.4250 0.4262 0.4282 0.4381 0.4529 0.4586 0.4496 0.4427 0.4318 0.3854 0.3342 0.3154 0.2827 0.1836 0.0866 0.0387 0.0186 18 0.3719 0.3869 0.4035 0.4131 0.4164 0.4182 0.4210 0.4312 0.4451 0.4509 0.4411 0.4334 0.4218 0.3748 0.3235 0.3050 0.2742 0.1788 0.0844 0.0378 0.0185 TRACE= 4.268542 FOR SECOND MOMENT OF ABSORBANCE MATRIX (SQUARE MATRIX) OF N= 21 COLUMNS AND 18 ROWS I(RANK) EIGENVALUE SUM OF EIGENV. TRACE MINUS SUM OF E. DEGREE OF FR. RESID.STAND.DEV. 1 4.204906 4.204906 0.063636 20 0.056407 2 0.063523 4.268429 0.000113 19 0.002439 3 0.000111 4.268540 0.000002 18 0.000310 4 0.000001 4.268541 0.000001 17 0.000243 5 0.000000 4.268542 0.000001 16 0.000206 6 0.000000 4.268542 0.000001 15 0.000183 7 0.000000 4.268542 0.000000 14 0.000175 8 0.000000 4.268542 0.000000 13 0.000168 9 0.000000 4.268542 0.000000 12 0.000160 10 0.000000 4.268542 0.000000 11 0.000153 11 0.000000 4.268542 0.000000 10 0.000150 12 0.000000 4.268542 0.000000 9 0.000146 13 0.000000 4.268542 0.000000 8 0.000143 14 0.000000 4.268542 0.000000 7 0.000140 15 0.000000 4.268542 0.000000 6 0.000137 16 0.000000 4.268542 0.000000 5 0.000134 17 0.000000 4.268542 0.000000 4 0.000129 18 0.000000 4.268542 0.000000 3 0.000124 19 0.000000 4.268542 0.000000 2 0.000120 20 0.000000 4.268542 0.000000 1 0.000113 SEARCH OF FATAL ABSORBANCE VALUES AND FOLLOWING CORRECTIONS SOL. WAVELENGTH AND CORRECTION 5 13 -0.001 15 0.001 TRACE= 4.268505 FOR SECOND MOMENT OF ABSORBANCE MATRIX (SQUARE MATRIX) OF N= 21 COLUMNS AND 18 ROWS I(RANK) EIGENVALUE SUM OF EIGENV. TRACE MINUS SUM OF E. DEGREE OF FR. RESID.STAND.DEV. 1 4.204870 4.204870 0.063635 20 0.056407 2 0.063522 4.268393 0.000113 19 0.002439 3 0.000112 4.268504 0.000002 18 0.000296 4 0.000001 4.268505 0.000001 17 0.000225 5 0.000000 4.268505 0.000001 16 0.000215 6 0.000000 4.268505 0.000001 15 0.000204 7 0.000000 4.268505 0.000001 14 0.000196 8 0.000000 4.268505 0.000000 13 0.000188 9 0.000000 4.268505 0.000000 12 0.000180 10 0.000000 4.268505 0.000000 11 0.000171 11 0.000000 4.268505 0.000000 10 0.000161 12 0.000000 4.268505 0.000000 9 0.000157 13 0.000000 4.268505 0.000000 8 0.000151 14 0.000000 4.268505 0.000000 7 0.000147 15 0.000000 4.268505 0.000000 6 0.000144 16 0.000000 4.268505 0.000000 5 0.000141 17 0.000000 4.268505 0.000000 4 0.000137 18 0.000000 4.268505 0.000000 3 0.000132 19 0.000000 4.268505 0.000000 2 0.000124 20 0.000000 4.268505 0.000000 1 0.000104 KNOWN AND FIXED MOLAR ABSORPTIVITIES HEADING 1#REFERS TO THE SPECIES PB 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 1o-CAPAZOXS, komplexy s Pb, mˆ©en¡ 2., monomery Petr Mik¨¡k, 30.4.1996 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 1.8670D-05 0.0000D-01 2.3380D-05 0.0000D-01 0.000 2.996 1.25 0.00 0.00 0.00 0.00 0.00 2 2.4880D-05 0.0000D-01 2.3370D-05 0.0000D-01 0.000 2.996 0.94 0.00 0.00 0.00 0.00 0.00 3 3.1090D-05 0.0000D-01 2.3360D-05 0.0000D-01 0.000 2.996 0.75 0.00 0.00 0.00 0.00 0.00 4 3.7290D-05 0.0000D-01 2.3350D-05 0.0000D-01 0.000 2.996 0.63 0.00 0.00 0.00 0.00 0.00 5 4.6590D-05 0.0000D-01 2.3340D-05 0.0000D-01 0.000 2.996 0.50 0.00 0.00 0.00 0.00 0.00 6 5.5880D-05 0.0000D-01 2.3320D-05 0.0000D-01 0.000 2.996 0.42 0.00 0.00 0.00 0.00 0.00 7 6.5150D-05 0.0000D-01 2.3310D-05 0.0000D-01 0.000 2.996 0.36 0.00 0.00 0.00 0.00 0.00 8 7.7500D-05 0.0000D-01 2.3290D-05 0.0000D-01 0.000 2.996 0.30 0.00 0.00 0.00 0.00 0.00 9 9.2910D-05 0.0000D-01 2.3270D-05 0.0000D-01 0.000 2.996 0.25 0.00 0.00 0.00 0.00 0.00 10 1.0830D-04 0.0000D-01 2.3250D-05 0.0000D-01 0.000 2.996 0.21 0.00 0.00 0.00 0.00 0.00 11 1.2360D-04 0.0000D-01 2.3220D-05 0.0000D-01 0.000 2.996 0.19 0.00 0.00 0.00 0.00 0.00 12 1.5430D-04 0.0000D-01 2.3180D-05 0.0000D-01 0.000 2.996 0.15 0.00 0.00 0.00 0.00 0.00 13 2.3030D-04 0.0000D-01 2.3070D-05 0.0000D-01 0.000 2.996 0.10 0.00 0.00 0.00 0.00 0.00 14 3.0560D-04 0.0000D-01 2.2960D-05 0.0000D-01 0.000 2.996 0.08 0.00 0.00 0.00 0.00 0.00 15 3.8010D-04 0.0000D-01 2.2850D-05 0.0000D-01 0.000 2.996 0.06 0.00 0.00 0.00 0.00 0.00 16 4.5400D-04 0.0000D-01 2.2740D-05 0.0000D-01 0.000 2.996 0.05 0.00 0.00 0.00 0.00 0.00 17 5.9970D-04 0.0000D-01 2.2530D-05 0.0000D-01 0.000 2.996 0.04 0.00 0.00 0.00 0.00 0.00 18 7.4260D-04 0.0000D-01 2.2320D-05 0.0000D-01 0.000 2.996 0.03 0.00 0.00 0.00 0.00 0.00 INTERMEDIATE CALCULATIONS COEFFICIENT MATRIX CC = 0.482701D-01 -0.258972D-01 CC = -0.258972D-01 0.153655D-01 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.475678D-02 DE = 0.842064D-03 CK= -0.521725D-02 DE = -0.257957D-03 BC(INVERT) = 0.216323D+03 0.364594D+03 BC(INVERT) = 0.364594D+03 0.679573D+03 OVERSHIFT, VARIABLE CONSTANT NO. 1 X(I)=-8.732E-01 EXTREME OVERSHIFT, VARIABLE CONSTANT NO. 2 X(I)=-1.811E+00 CORRELATION MATRIX 0.100000D+01 0.950911D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA WITH THE INPUT#CONSTANTS IS 4.7624D-03 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 3.3844D-03 1 4.5634 0.0498 SHIFT= -0.4366 2 9.5000 0.0882 SHIFT= -0.5000 1 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.891257D-02 -0.324415D-02 CC = -0.324415D-02 0.738726D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.171292D-02 DE = 0.863513D-03 CK= -0.351250D-02 DE = -0.206360D-03 BC(INVERT) = 0.133549D+03 0.586488D+02 BC(INVERT) = 0.586488D+02 0.161124D+03 OVERSHIFT, VARIABLE CONSTANT NO. 2 X(I)=-6.664E-01 CORRELATION MATRIX 0.100000D+01 0.399814D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.6489D-03 1 4.1286 0.0191 SHIFT= -0.4348 2 9.1668 0.0209 SHIFT= -0.3332 2 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.671934D-02 0.441247D-02 CC = 0.441247D-02 0.971120D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.416941D-03 DE = 0.626805D-03 CK= -0.668544D-03 DE = -0.440320D-04 BC(INVERT) = 0.212114D+03 -0.963781D+02 BC(INVERT) = -0.963781D+02 0.146765D+03 CORRELATION MATRIX 0.100000D+01 -0.546238D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.5187D-03 1 4.2815 0.0221 SHIFT= 0.1529 2 9.0285 0.0184 SHIFT= -0.1383 3 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.111246D-01 0.334035D-02 CC = 0.334035D-02 0.609972D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.591197D-03 DE = 0.847668D-03 CK= -0.254124D-03 DE = -0.133208D-03 BC(INVERT) = 0.107581D+03 -0.589136D+02 BC(INVERT) = -0.589136D+02 0.196204D+03 CORRELATION MATRIX 0.100000D+01 -0.405504D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.4913D-03 1 4.2329 0.0155 SHIFT= -0.0486 2 9.0135 0.0209 SHIFT= -0.0150 4 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.113725D-01 0.413920D-02 CC = 0.413920D-02 0.669373D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.136062D-03 DE = 0.815052D-03 CK= 0.404001D-04 DE = -0.114316D-03 BC(INVERT) = 0.113469D+03 -0.701660D+02 BC(INVERT) = -0.701660D+02 0.192782D+03 CORRELATION MATRIX 0.100000D+01 -0.474410D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.4899D-03 1 4.2455 0.0159 SHIFT= 0.0126 2 9.0117 0.0207 SHIFT= -0.0018 5 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.114580D-01 0.395663D-02 CC = 0.395663D-02 0.648101D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.296852D-04 DE = 0.826442D-03 CK= -0.774527D-05 DE = -0.119794D-03 BC(INVERT) = 0.110589D+03 -0.675142D+02 BC(INVERT) = -0.675142D+02 0.195514D+03 CORRELATION MATRIX 0.100000D+01 -0.459145D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.4898D-03 1 4.2427 0.0157 SHIFT= -0.0028 2 9.0122 0.0208 SHIFT= 0.0005 6 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.114384D-01 0.399676D-02 CC = 0.399676D-02 0.652784D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.639412D-05 DE = 0.823953D-03 CK= 0.175848D-05 DE = -0.118610D-03 BC(INVERT) = 0.111218D+03 -0.680950D+02 BC(INVERT) = -0.680950D+02 0.194882D+03 CORRELATION MATRIX 0.100000D+01 -0.462531D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.4898D-03 1 4.2433 0.0157 SHIFT= 0.0006 2 9.0121 0.0208 SHIFT= -0.0001 7 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.114424D-01 0.398815D-02 CC = 0.398815D-02 0.651788D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.137989D-05 DE = 0.824484D-03 CK= -0.373249D-06 DE = -0.118864D-03 BC(INVERT) = 0.111085D+03 -0.679704D+02 BC(INVERT) = -0.679704D+02 0.195014D+03 CORRELATION MATRIX 0.100000D+01 -0.461806D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.4898D-03 1 4.2432 0.0157 SHIFT= -0.0001 2 9.0121 0.0208 SHIFT= 0.0000 8 CYCLE(S) CALCULATED *** CONVERGENCE ACHIEVED IN 8 CYCLES *** ***************************************************************************************************************************** ABSORBANCE MATRIX FOR 18 SOLUTIONS AND 21 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 1 0.3591 0.3265 0.3163 0.3301 0.3575 0.4011 0.4541 0.5399 0.6470 0.7424 0.8539 0.9420 0.9158 0.8609 0.8256 0.6912 0.4303 0.2104 0.0884 0.0374 0.0167 2 0.3723 0.3474 0.3415 0.3541 0.3773 0.4132 0.4579 0.5321 0.6242 0.7069 0.8009 0.8743 0.8535 0.7986 0.7620 0.6449 0.4185 0.2138 0.0926 0.0399 0.0182 3 0.3806 0.3630 0.3604 0.3724 0.3914 0.4224 0.4604 0.5253 0.6081 0.6803 0.7601 0.8238 0.8043 0.7520 0.7116 0.6088 0.4079 0.2151 0.0945 0.0406 0.0184 4 0.3875 0.3756 0.3758 0.3873 0.4037 0.4299 0.4620 0.5192 0.5929 0.6559 0.7239 0.7780 0.7619 0.7088 0.6684 0.5767 0.3985 0.2161 0.0964 0.0419 0.0189 5 0.3953 0.3885 0.3924 0.4033 0.4168 0.4371 0.4640 0.5126 0.5741 0.6280 0.6820 0.7271 0.7117 0.6616 0.6181 0.5389 0.3852 0.2149 0.0970 0.0419 0.0191 6 0.4010 0.3985 0.4049 0.4161 0.4272 0.4438 0.4648 0.5066 0.5617 0.6072 0.6514 0.6881 0.6743 0.6248 0.5799 0.5110 0.3763 0.2153 0.0980 0.0428 0.0197 7 0.4039 0.4047 0.4135 0.4238 0.4333 0.4468 0.4647 0.5011 0.5507 0.5909 0.6267 0.6575 0.6444 0.5956 0.5507 0.4888 0.3681 0.2148 0.0981 0.0429 0.0196 8 0.4069 0.4117 0.4218 0.4324 0.4399 0.4507 0.4649 0.4966 0.5401 0.5735 0.6024 0.6272 0.6156 0.5671 0.5206 0.4666 0.3604 0.2140 0.0985 0.0432 0.0198 9 0.4105 0.4171 0.4292 0.4393 0.4460 0.4538 0.4650 0.4920 0.5293 0.5578 0.5798 0.5993 0.5882 0.5404 0.4931 0.4456 0.3527 0.2133 0.0991 0.0439 0.0207 10 0.4099 0.4194 0.4327 0.4426 0.4482 0.4543 0.4629 0.4871 0.5206 0.5450 0.5613 0.5767 0.5665 0.5191 0.4712 0.4291 0.3459 0.2118 0.0986 0.0436 0.0205 11 0.4102 0.4209 0.4351 0.4446 0.4494 0.4541 0.4610 0.4828 0.5128 0.5344 0.5462 0.5587 0.5488 0.5021 0.4536 0.4153 0.3397 0.2099 0.0982 0.0434 0.0201 12 0.4087 0.4217 0.4370 0.4470 0.4505 0.4537 0.4587 0.4766 0.5021 0.5193 0.5266 0.5341 0.5246 0.4786 0.4299 0.3964 0.3316 0.2077 0.0974 0.0435 0.0203 13 0.4056 0.4206 0.4378 0.4470 0.4501 0.4513 0.4535 0.4674 0.4877 0.4993 0.4990 0.5003 0.4915 0.4452 0.3955 0.3688 0.3182 0.2033 0.0961 0.0430 0.0209 14 0.3991 0.4149 0.4325 0.4422 0.4446 0.4452 0.4469 0.4589 0.4765 0.4858 0.4815 0.4802 0.4708 0.4249 0.3741 0.3512 0.3076 0.1978 0.0932 0.0413 0.0192 15 0.3945 0.4103 0.4279 0.4376 0.4399 0.4408 0.4419 0.4527 0.4693 0.4768 0.4703 0.4666 0.4571 0.4112 0.3601 0.3391 0.3002 0.1941 0.0918 0.0413 0.0197 16 0.3892 0.4050 0.4218 0.4319 0.4342 0.4350 0.4366 0.4470 0.4625 0.4693 0.4616 0.4568 0.4467 0.4006 0.3498 0.3298 0.2934 0.1906 0.0902 0.0404 0.0196 17 0.3798 0.3951 0.4123 0.4220 0.4250 0.4262 0.4282 0.4381 0.4529 0.4586 0.4496 0.4427 0.4318 0.3854 0.3342 0.3154 0.2827 0.1836 0.0866 0.0387 0.0186 18 0.3719 0.3869 0.4035 0.4131 0.4164 0.4182 0.4210 0.4312 0.4451 0.4509 0.4411 0.4334 0.4218 0.3748 0.3235 0.3050 0.2742 0.1788 0.0844 0.0378 0.0185 ***************************************************************************************************************************** RESIDUAL MATRIX FOR 18 SOLUTIONS AND 21 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 1 -0.0010 -0.0014 -0.0021 -0.0023 -0.0022 -0.0016 -0.0007 0.0000 0.0005 0.0017 0.0025 0.0023 0.0033 0.0021 0.0021 0.0014 0.0010 0.0004 0.0006 0.0003 0.0002 2 -0.0006 0.0001 0.0001 0.0002 -0.0002 0.0001 -0.0001 -0.0005 0.0002 -0.0003 -0.0010 -0.0007 -0.0017 -0.0009 -0.0020 -0.0014 -0.0010 -0.0006 -0.0005 -0.0005 -0.0004 3 0.0008 0.0008 0.0013 0.0014 0.0016 0.0008 0.0003 -0.0004 -0.0017 -0.0026 -0.0036 -0.0044 -0.0041 -0.0045 -0.0037 -0.0033 -0.0016 -0.0005 -0.0003 0.0000 0.0000 4 0.0010 0.0005 0.0010 0.0012 0.0013 0.0007 0.0006 0.0001 -0.0009 -0.0011 -0.0016 -0.0013 -0.0026 -0.0010 -0.0017 -0.0014 -0.0013 -0.0008 -0.0007 -0.0005 -0.0001 5 0.0007 0.0009 0.0011 0.0014 0.0014 0.0014 0.0003 0.0000 0.0011 0.0002 0.0006 0.0001 0.0003 0.0001 0.0007 0.0012 0.0009 0.0009 0.0002 0.0004 0.0002 6 -0.0001 0.0001 0.0002 -0.0002 0.0000 -0.0001 0.0001 0.0002 0.0002 0.0004 0.0008 0.0013 0.0014 0.0014 0.0022 0.0018 0.0007 0.0004 0.0001 0.0001 0.0000 7 0.0005 0.0006 0.0002 0.0004 0.0005 0.0006 0.0005 0.0011 0.0008 0.0006 0.0018 0.0024 0.0029 0.0029 0.0027 0.0025 0.0016 0.0005 0.0005 0.0003 0.0003 8 0.0004 -0.0003 -0.0001 -0.0004 0.0000 -0.0001 0.0000 0.0003 0.0001 0.0009 0.0012 0.0018 0.0018 0.0021 0.0025 0.0019 0.0010 0.0005 0.0004 0.0003 0.0003 9 -0.0012 -0.0007 -0.0009 -0.0009 -0.0012 -0.0008 -0.0009 -0.0004 0.0000 0.0003 0.0003 0.0005 0.0009 0.0011 0.0012 0.0010 0.0005 0.0000 -0.0001 -0.0002 -0.0004 10 0.0002 -0.0001 -0.0002 -0.0002 -0.0004 -0.0002 0.0002 0.0001 0.0002 0.0005 0.0008 0.0009 0.0010 0.0011 0.0011 0.0006 0.0005 0.0001 0.0002 0.0001 -0.0002 11 -0.0001 0.0000 -0.0001 0.0002 0.0000 0.0002 0.0006 0.0004 0.0008 0.0009 0.0015 0.0012 0.0014 0.0011 0.0011 0.0008 0.0009 0.0006 0.0002 0.0002 0.0003 12 0.0005 0.0004 0.0005 0.0001 0.0003 0.0002 0.0003 0.0004 0.0008 0.0009 0.0001 0.0000 0.0002 -0.0005 -0.0012 -0.0007 -0.0002 0.0001 0.0002 -0.0001 0.0001 13 -0.0013 -0.0011 -0.0015 -0.0011 -0.0016 -0.0015 -0.0012 -0.0015 -0.0017 -0.0018 -0.0028 -0.0031 -0.0036 -0.0037 -0.0044 -0.0036 -0.0023 -0.0014 -0.0008 -0.0005 -0.0008 14 -0.0003 -0.0003 -0.0006 -0.0007 -0.0007 -0.0006 -0.0005 -0.0008 -0.0009 -0.0013 -0.0019 -0.0028 -0.0029 -0.0034 -0.0035 -0.0032 -0.0018 -0.0006 0.0000 0.0003 0.0006 15 -0.0010 -0.0009 -0.0011 -0.0011 -0.0009 -0.0011 -0.0007 -0.0007 -0.0011 -0.0011 -0.0013 -0.0017 -0.0021 -0.0025 -0.0025 -0.0024 -0.0018 -0.0009 -0.0005 -0.0005 -0.0001 16 -0.0005 -0.0005 0.0001 -0.0003 0.0000 0.0000 -0.0001 0.0000 -0.0002 -0.0002 -0.0003 -0.0006 -0.0008 -0.0010 -0.0013 -0.0013 -0.0009 -0.0008 -0.0005 -0.0002 -0.0003 17 0.0006 0.0007 0.0006 0.0007 0.0006 0.0006 0.0005 0.0007 0.0005 0.0008 0.0011 0.0016 0.0017 0.0019 0.0021 0.0018 0.0010 0.0008 0.0004 0.0003 0.0003 18 0.0014 0.0013 0.0015 0.0017 0.0016 0.0015 0.0009 0.0009 0.0013 0.0011 0.0018 0.0026 0.0030 0.0039 0.0045 0.0043 0.0028 0.0013 0.0005 0.0003 0.0000 ***************************************************************************************************************************** STATISTICAL ANALYSIS OF RESIDUALS - - - EACH SPECTRUM HAS 19 DEGREES OF FREEDOM SOLN. ARITH. MEAN MEAN DEVIAT. STAND. DEV. VARIANCE SKEWNESS CURTOSIS ERROR SQ.SUM RFACTOR 1 3.41565D-04 1.41948D-03 1.75527D-03 3.08098D-06 4.84854D-01 1.75638D+00 5.85385D-05 2.93505D-03 2 -5.65456D-04 6.33140D-04 8.69490D-04 7.56014D-07 -1.60986D+00 2.97823D+00 1.43643D-05 1.52254D-03 3 -1.12144D-03 1.79326D-03 2.45621D-03 6.03298D-06 -1.39471D+00 2.33378D+00 1.14627D-04 4.45840D-03 4 -4.00400D-04 1.00901D-03 1.20997D-03 1.46403D-06 -8.90427D-01 1.92131D+00 2.78166D-05 2.26891D-03 5 6.75321D-04 6.78874D-04 8.60453D-04 7.40379D-07 1.30088D+00 1.79666D+00 1.40672D-05 1.67611D-03 6 5.22845D-04 5.64140D-04 9.00409D-04 8.10736D-07 1.82924D+00 3.68527D+00 1.54040D-05 1.80404D-03 7 1.14871D-03 1.14871D-03 1.55110D-03 2.40590D-06 1.52020D+00 2.49614D+00 4.57121D-05 3.18187D-03 8 6.94934D-04 7.86564D-04 1.15291D-03 1.32921D-06 1.62290D+00 2.87572D+00 2.52549D-05 2.41978D-03 9 -9.56338D-05 6.57761D-04 8.06448D-04 6.50358D-07 -1.39122D-01 1.61401D+00 1.23568D-05 1.72947D-03 10 3.05246D-04 4.06801D-04 5.63536D-04 3.17573D-07 1.51477D+00 2.61437D+00 6.03389D-06 1.23211D-03 11 5.81478D-04 6.08445D-04 8.06774D-04 6.50884D-07 1.40669D+00 2.14344D+00 1.23668D-05 1.79269D-03 12 1.17054D-04 3.74745D-04 5.04244D-04 2.54262D-07 -1.09463D-01 2.83228D+00 4.83097D-06 1.14616D-03 13 -1.96563D-03 1.96563D-03 2.36302D-03 5.58386D-06 -1.31009D+00 1.91606D+00 1.06093D-04 5.55667D-03 14 -1.23601D-03 1.32752D-03 1.82513D-03 3.33109D-06 -1.54174D+00 2.59094D+00 6.32908D-05 4.40910D-03 15 -1.23596D-03 1.23596D-03 1.47191D-03 2.16653D-06 -1.26759D+00 1.78173D+00 4.11641D-05 3.62414D-03 16 -4.64967D-04 4.70317D-04 6.41527D-04 4.11557D-07 -1.49709D+00 2.48674D+00 7.81959D-06 1.60706D-03 17 9.20100D-04 9.20100D-04 1.12146D-03 1.25768D-06 1.35614D+00 2.06131D+00 2.38959D-05 2.88617D-03 18 1.81824D-03 1.81824D-03 2.30679D-03 5.32129D-06 1.42035D+00 2.27809D+00 1.01104D-04 6.06469D-03 ***************************************************************************************************************************** 378 2.22214D-06 9.89928D-04 1.48984D-03 2.21962D-06 -3.88852D-01 3.66496D+00 6.94741D-04 2.95464D-03 ***************************************************************************************************************************** 1 CONCENTRATION MATRIX Q(NUMPH,NSPECIES) FREE M1 FREE M2 FREE L1 FREE L2 SOLN. 1 1.2661E-05 0.0000E-01 1.4597E-05 0.0000E-01 SOLN. 2 1.7708E-05 0.0000E-01 1.3082E-05 0.0000E-01 SOLN. 3 2.2966E-05 0.0000E-01 1.1895E-05 0.0000E-01 SOLN. 4 2.8368E-05 0.0000E-01 1.0938E-05 0.0000E-01 SOLN. 5 3.6674E-05 0.0000E-01 9.8014E-06 0.0000E-01 SOLN. 6 4.5153E-05 0.0000E-01 8.9085E-06 0.0000E-01 SOLN. 7 5.3738E-05 0.0000E-01 8.1906E-06 0.0000E-01 SOLN. 8 6.5323E-05 0.0000E-01 7.4172E-06 0.0000E-01 SOLN. 9 7.9945E-05 0.0000E-01 6.6592E-06 0.0000E-01 SOLN. 10 9.4683E-05 0.0000E-01 6.0588E-06 0.0000E-01 SOLN. 11 1.0944E-04 0.0000E-01 5.5692E-06 0.0000E-01 SOLN. 12 1.3925E-04 0.0000E-01 4.8130E-06 0.0000E-01 SOLN. 13 2.1378E-04 0.0000E-01 3.6378E-06 0.0000E-01 SOLN. 14 2.8816E-04 0.0000E-01 2.9469E-06 0.0000E-01 SOLN. 15 3.6204E-04 0.0000E-01 2.4866E-06 0.0000E-01 SOLN. 16 4.3549E-04 0.0000E-01 2.1547E-06 0.0000E-01 SOLN. 17 5.8062E-04 0.0000E-01 1.7065E-06 0.0000E-01 SOLN. 18 7.2319E-04 0.0000E-01 1.4157E-06 0.0000E-01 NSPECIES 1 2 SOLN. 1 3.2353E-06 2.7739E-06 SOLN. 2 4.0555E-06 3.1163E-06 SOLN. 3 4.7824E-06 3.3414E-06 SOLN. 4 5.4320E-06 3.4900E-06 SOLN. 5 6.2928E-06 3.6229E-06 SOLN. 6 7.0419E-06 3.6848E-06 SOLN. 7 7.7053E-06 3.7071E-06 SOLN. 8 8.4820E-06 3.6954E-06 SOLN. 9 9.3199E-06 3.6455E-06 SOLN. 10 1.0043E-05 3.5741E-06 SOLN. 11 1.0670E-05 3.4904E-06 SOLN. 12 1.1733E-05 3.3170E-06 SOLN. 13 1.3614E-05 2.9090E-06 SOLN. 14 1.4866E-05 2.5734E-06 SOLN. 15 1.5760E-05 2.3018E-06 SOLN. 16 1.6427E-05 2.0791E-06 SOLN. 17 1.7346E-05 1.7387E-06 SOLN. 18 1.7923E-05 1.4904E-06 MOLAR ABSORPTIVITIES OF INDIVIDUAL SPECIES CALCULATED BY PROGRAM USING MULTIPLE REGRESSION ALGORITHM. HEADING 1#REFERS TO THE SPECIES PB(1)CX(1) HEADING 2#REFERS TO THE SPECIES PB(1)CX(2) HEADING 3#REFERS TO THE SPECIES CX WAVELENGTH 1 2 3 380.00 5.2185D+03 1.7284D+04 3.7481D+03 390.00 5.3825D+03 1.9852D+04 2.4684D+03 400.00 5.6089D+03 2.1480D+04 1.8604D+03 410.00 5.7686D+03 2.1495D+04 2.1320D+03 420.00 5.8592D+03 2.0342D+04 2.9594D+03 430.00 5.9461D+03 1.8370D+04 4.3252D+03 440.00 6.0425D+03 1.6169D+04 5.9555D+03 450.00 6.2365D+03 1.3845D+04 8.3332D+03 460.00 6.4753D+03 1.1463D+04 1.1193D+04 470.00 6.5762D+03 8.9922D+03 1.3848D+04 480.00 6.4548D+03 5.2859D+03 1.7148D+04 490.00 6.3320D+03 2.8349D+03 1.9651D+04 500.00 6.1056D+03 3.6990D+03 1.8960D+04 510.00 5.3850D+03 2.9817D+03 1.7973D+04 520.00 4.6154D+03 1.1575D+03 1.7684D+04 530.00 4.3010D+03 4.1488D+03 1.4097D+04 540.00 3.8068D+03 9.3864D+03 7.2351D+03 550.00 2.4465D+03 8.3583D+03 2.6895D+03 560.00 1.1379D+03 4.4357D+03 9.4010D+02 570.00 5.1210D+02 2.0213D+03 3.6505D+02 580.00 2.5617D+02 9.1586D+02 1.5570D+02 1o-CAPAZOXS, komplexy s Pb, mˆ©en¡ 2., monomery Petr Mik¨¡k, 30.4.1996 STANDARD DEVN. OF CALCULATED MOLAR ABSORPTIVITIES WAVELENGTH 1 2 3 380.00 4.2018D+01 2.9541D+02 8.2351D+01 390.00 3.8650D+01 2.7173D+02 7.5751D+01 400.00 5.0680D+01 3.5630D+02 9.9328D+01 410.00 5.4614D+01 3.8397D+02 1.0704D+02 420.00 5.6750D+01 3.9898D+02 1.1123D+02 430.00 4.6831D+01 3.2925D+02 9.1786D+01 440.00 3.0823D+01 2.1670D+02 6.0411D+01 450.00 3.3631D+01 2.3644D+02 6.5914D+01 460.00 4.7458D+01 3.3365D+02 9.3014D+01 470.00 5.9600D+01 4.1902D+02 1.1681D+02 480.00 8.9157D+01 6.2682D+02 1.7474D+02 490.00 1.0667D+02 7.4991D+02 2.0906D+02 500.00 1.2230D+02 8.5982D+02 2.3970D+02 510.00 1.2444D+02 8.7490D+02 2.4390D+02 520.00 1.3488D+02 9.4827D+02 2.6435D+02 530.00 1.1734D+02 8.2493D+02 2.2997D+02 540.00 7.3881D+01 5.1942D+02 1.4480D+02 550.00 3.8747D+01 2.7241D+02 7.5941D+01 560.00 2.3350D+01 1.6416D+02 4.5764D+01 570.00 1.7451D+01 1.2269D+02 3.4203D+01 580.00 1.7771D+01 1.2494D+02 3.4829D+01 1o-CAPAZOXS, komplexy s Pb, mˆ©en¡ 2., monomery Petr Mik¨¡k, 30.4.1996 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 PB CHARACTER L IS USED TO REPRESENT THE SPECIES CX CHARACTER 1 IS USED TO REPRESENT THE SPECIES PB(1)CX(1) CHARACTER 2 IS USED TO REPRESENT THE SPECIES PB(1)CX(2) 1 COMPARISON SPECTRA NUMBER 1 RESIDUAL 380.00 * 1 2 L S *-9.6697D-04 390.00 * 1 L 2 S *-1.3908D-03 400.00 * 1 L 2 S *-2.0592D-03 410.00 * 1 L 2 S *-2.3044D-03 420.00 * 1 L 2 S *-2.2356D-03 430.00 * 1 +2 L + S+ + + + + + + *-1.6497D-03 440.00 * 1 2 L S *-7.1129D-04 450.00 * 1 2 L S * 4.3300D-05 460.00 * 1 2 L S * 5.2132D-04 470.00 * 12 L S * 1.6718D-03 480.00 * 21 L S * 2.5106D-03 490.00 *2 1 L S * 2.3208D-03 500.00 * 2 1 L S * 3.2609D-03 510.00 *2 1 L S * 2.0519D-03 520.00 * 1 L S * 2.1233D-03 530.00 * 21 + + + + L + + + + + * 1.4459D-03 540.00 * 1 2 L S * 1.0107D-03 550.00 *1 2 L S * 3.9455D-04 560.00 * 2L S * 6.0553D-04 570.00 **S * 3.2665D-04 580.00 *S * 2.0373D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 1 = 1.7553D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 45.768 0.000 14.124 40.108 390.000 0.000 0.000 33.204 0.000 16.048 50.748 400.000 0.000 0.000 25.890 0.000 17.301 56.809 410.000 0.000 0.000 28.444 0.000 17.058 54.498 420.000 0.000 0.000 36.429 0.000 15.986 47.585 430.000 0.000 0.000 47.353 0.000 14.429 38.219 440.000 0.000 0.000 57.444 0.000 12.918 29.638 450.000 0.000 0.000 67.494 0.000 11.196 21.311 460.000 0.000 0.000 75.595 0.000 9.693 14.712 470.000 0.000 0.000 81.390 0.000 8.567 10.044 480.000 0.000 0.000 87.565 0.000 7.306 5.129 490.000 0.000 0.000 91.006 0.000 6.500 2.495 500.000 0.000 0.000 90.216 0.000 6.439 3.345 510.000 0.000 0.000 91.080 0.000 6.049 2.872 520.000 0.000 0.000 93.433 0.000 5.405 1.162 530.000 0.000 0.000 89.003 0.000 6.019 4.978 540.000 0.000 0.000 73.359 0.000 8.555 18.086 550.000 0.000 0.000 55.797 0.000 11.250 32.953 560.000 0.000 0.000 46.191 0.000 12.392 41.417 570.000 0.000 0.000 42.316 0.000 13.157 44.527 580.000 0.000 0.000 40.282 0.000 14.689 45.028 1 COMPARISON SPECTRA NUMBER 2 RESIDUAL 380.00 * 1 L2 S *-6.2707D-04 390.00 * 1 L 2 S * 9.4691D-05 400.00 * 1L 2 S * 1.1225D-04 410.00 * 1L 2 S * 2.4222D-04 420.00 * 1 L 2 S *-2.0514D-04 430.00 * 1 + * + + + + + + + + * 7.2626D-05 440.00 * 1 2 L S *-1.0849D-04 450.00 * 1 2 L TE *-4.5211D-04 460.00 * 1 2 L S * 1.8890D-04 470.00 * 12 L S *-2.9606D-04 480.00 * 2 1 L S *-1.0349D-03 490.00 *2 1 L S *-7.0124D-04 500.00 * 2 1 L S *-1.6922D-03 510.00 * 2 1 L S *-9.2787D-04 520.00 * 1 L S *-2.0105D-03 530.00 * 21 + + + + S + + + + + *-1.4096D-03 540.00 * 1 2 L S *-1.0446D-03 550.00 * 1 2 L S *-6.2732D-04 560.00 *1L2 S *-5.1545D-04 570.00 **S *-4.9858D-04 580.00 *S *-4.3407D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 2 = 8.6949D-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 39.524 0.000 17.060 43.416 390.000 0.000 0.000 27.841 0.000 18.820 53.339 400.000 0.000 0.000 21.344 0.000 19.950 58.706 410.000 0.000 0.000 23.582 0.000 19.780 56.638 420.000 0.000 0.000 30.758 0.000 18.879 50.363 430.000 0.000 0.000 41.019 0.000 17.482 41.500 440.000 0.000 0.000 50.987 0.000 16.037 32.976 450.000 0.000 0.000 61.433 0.000 14.253 24.314 460.000 0.000 0.000 70.260 0.000 12.600 17.140 470.000 0.000 0.000 76.811 0.000 11.308 11.881 480.000 0.000 0.000 84.025 0.000 9.805 6.170 490.000 0.000 0.000 88.163 0.000 8.807 3.030 500.000 0.000 0.000 87.237 0.000 8.709 4.054 510.000 0.000 0.000 88.307 0.000 8.203 3.490 520.000 0.000 0.000 91.199 0.000 7.379 1.422 530.000 0.000 0.000 85.859 0.000 8.121 6.019 540.000 0.000 0.000 67.927 0.000 11.080 20.993 550.000 0.000 0.000 49.448 0.000 13.944 36.607 560.000 0.000 0.000 40.013 0.000 15.014 44.973 570.000 0.000 0.000 36.312 0.000 15.792 47.896 580.000 0.000 0.000 34.350 0.000 17.520 48.131 1 COMPARISON SPECTRA NUMBER 3 RESIDUAL 380.00 * 1 L 2 S * 7.6339D-04 390.00 * 1L 2 S * 8.2571D-04 400.00 * L1 2 S * 1.2968D-03 410.00 * L1 2 S * 1.4188D-03 420.00 * 1L 2 S * 1.6479D-03 430.00 * 1 +L 2 + +T + + + + + + * 8.2745D-04 440.00 * 1 2 L S * 2.7409D-04 450.00 * 1 2 L S *-3.7045D-04 460.00 * 1 2 L S *-1.6874D-03 470.00 * * L S *-2.5607D-03 480.00 * 2 1 L S *-3.6000D-03 490.00 * 2 1 L S *-4.3891D-03 500.00 * 2 1 L S *-4.1308D-03 510.00 * 2 1 L TE *-4.5090D-03 520.00 * 1 L TE *-3.6728D-03 530.00 * 21 + + + L + S + + + + + *-3.2801D-03 540.00 * 1 2 L S *-1.5558D-03 550.00 * 1 2L S *-5.2795D-04 560.00 *1L2 S *-2.8950D-04 570.00 *2S *-1.8524D-05 580.00 *S *-1.2312D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 3 = 2.4562D-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 35.024 0.000 19.606 45.369 390.000 0.000 0.000 24.178 0.000 21.197 54.624 400.000 0.000 0.000 18.330 0.000 22.219 59.452 410.000 0.000 0.000 20.325 0.000 22.111 57.565 420.000 0.000 0.000 26.832 0.000 21.359 51.809 430.000 0.000 0.000 36.419 0.000 20.130 43.450 440.000 0.000 0.000 46.070 0.000 18.794 35.136 450.000 0.000 0.000 56.573 0.000 17.023 26.404 460.000 0.000 0.000 65.778 0.000 15.299 18.923 470.000 0.000 0.000 72.815 0.000 13.903 13.282 480.000 0.000 0.000 80.780 0.000 12.225 6.995 490.000 0.000 0.000 85.465 0.000 11.072 3.463 500.000 0.000 0.000 84.439 0.000 10.933 4.628 510.000 0.000 0.000 85.685 0.000 10.322 3.993 520.000 0.000 0.000 89.022 0.000 9.341 1.637 530.000 0.000 0.000 82.964 0.000 10.177 6.859 540.000 0.000 0.000 63.452 0.000 13.423 23.125 550.000 0.000 0.000 44.668 0.000 16.336 38.996 560.000 0.000 0.000 35.561 0.000 17.306 47.134 570.000 0.000 0.000 32.057 0.000 18.081 49.862 580.000 0.000 0.000 30.177 0.000 19.961 49.862 1 COMPARISON SPECTRA NUMBER 4 RESIDUAL 380.00 * 1 L 2 S * 9.7045D-04 390.00 * L1 2 S * 4.6396D-04 400.00 * L 1 2 S * 1.0437D-03 410.00 * L1 2 S * 1.2045D-03 420.00 * 1L 2 S * 1.3244D-03 430.00 * 1 + 2 + +S + + + + + + * 6.7970D-04 440.00 * 1 2 L S * 5.6069D-04 450.00 * 1 2 L S * 1.4300D-04 460.00 * 12 L S *-8.6829D-04 470.00 * 21 L S *-1.0558D-03 480.00 * 2 1 L TE *-1.6417D-03 490.00 * 2 1 L TE *-1.3368D-03 500.00 * 2 1 L S *-2.5518D-03 510.00 * 2 1 L S *-1.0224D-03 520.00 * 1 L TE *-1.6699D-03 530.00 * 2 1 + + + L + S + + + + + *-1.3729D-03 540.00 * 1 2 L S *-1.3084D-03 550.00 * 1 * S *-7.5514D-04 560.00 *1L2 S *-6.9499D-04 570.00 *2 S *-4.6842D-04 580.00 *S *-5.2329D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 4 = 1.2100D-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 31.618 0.000 21.862 46.520 390.000 0.000 0.000 21.510 0.000 23.293 55.197 400.000 0.000 0.000 16.178 0.000 24.223 59.600 410.000 0.000 0.000 17.983 0.000 24.165 57.852 420.000 0.000 0.000 23.944 0.000 23.543 52.513 430.000 0.000 0.000 32.918 0.000 22.474 44.608 440.000 0.000 0.000 42.191 0.000 21.259 36.549 450.000 0.000 0.000 52.582 0.000 19.543 27.875 460.000 0.000 0.000 61.956 0.000 17.800 20.244 470.000 0.000 0.000 69.299 0.000 16.343 14.358 480.000 0.000 0.000 77.803 0.000 14.544 7.652 490.000 0.000 0.000 82.915 0.000 13.268 3.817 500.000 0.000 0.000 81.821 0.000 13.086 5.093 510.000 0.000 0.000 83.213 0.000 12.382 4.405 520.000 0.000 0.000 86.919 0.000 11.266 1.815 530.000 0.000 0.000 80.294 0.000 12.166 7.540 540.000 0.000 0.000 59.693 0.000 15.598 24.710 550.000 0.000 0.000 40.928 0.000 18.489 40.584 560.000 0.000 0.000 32.190 0.000 19.349 48.461 570.000 0.000 0.000 28.874 0.000 20.115 51.011 580.000 0.000 0.000 27.072 0.000 22.120 50.809 1 COMPARISON SPECTRA NUMBER 5 RESIDUAL 380.00 * 1L 2 ET * 7.4771D-04 390.00 * L 1 2 S * 9.4461D-04 400.00 * L 1 2 S * 1.1272D-03 410.00 * L 1 2 S * 1.3809D-03 420.00 * L 1 2 S * 1.3574D-03 430.00 * 1L+ 2 + + S + + + + + + * 1.4005D-03 440.00 * 1 * S * 3.0224D-04 450.00 * 1 2 L S *-3.7305D-05 460.00 * 12 L S * 1.0798D-03 470.00 * 2 1 L S * 2.2827D-04 480.00 * 2 1 L S * 6.1580D-04 490.00 * 2 1 L S * 1.0410D-04 500.00 * 2 1 L S * 2.8811D-04 510.00 * 2 1 L S * 5.0995D-05 520.00 * 1 L S * 7.2902D-04 530.00 * 2 1 + + + S+ + + + + + * 1.1679D-03 540.00 * 1 2 L S * 9.0920D-04 550.00 * 1 L2 S * 9.2391D-04 560.00 *1L2 S * 2.0454D-04 570.00 *2 S * 4.1402D-04 580.00 *S * 2.4280D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 5 = 8.6045D-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 27.790 0.000 24.842 47.368 390.000 0.000 0.000 18.612 0.000 26.057 55.330 400.000 0.000 0.000 13.882 0.000 26.872 59.246 410.000 0.000 0.000 15.471 0.000 26.875 57.654 420.000 0.000 0.000 20.782 0.000 26.417 52.801 430.000 0.000 0.000 28.964 0.000 25.565 45.470 440.000 0.000 0.000 37.665 0.000 24.536 37.799 450.000 0.000 0.000 47.741 0.000 22.939 29.320 460.000 0.000 0.000 57.144 0.000 21.225 21.631 470.000 0.000 0.000 64.728 0.000 19.735 15.536 480.000 0.000 0.000 73.767 0.000 17.828 8.405 490.000 0.000 0.000 79.352 0.000 16.416 4.231 500.000 0.000 0.000 78.194 0.000 16.167 5.639 510.000 0.000 0.000 79.764 0.000 15.344 4.891 520.000 0.000 0.000 83.910 0.000 14.060 2.030 530.000 0.000 0.000 76.647 0.000 15.015 8.338 540.000 0.000 0.000 55.025 0.000 18.588 26.387 550.000 0.000 0.000 36.593 0.000 21.371 42.036 560.000 0.000 0.000 28.400 0.000 22.070 49.530 570.000 0.000 0.000 25.334 0.000 22.817 51.849 580.000 0.000 0.000 23.638 0.000 24.969 51.393 1 COMPARISON SPECTRA NUMBER 6 RESIDUAL 380.00 * L1 2 S *-6.1223D-05 390.00 * L 1 2 S * 1.0350D-04 400.00 * L 1 2 S * 2.2289D-04 410.00 * L 1 2 S *-1.8887D-04 420.00 * L 1 2 S *-3.6556D-05 430.00 * L1+ 2 + + S + + + + + + *-1.1802D-04 440.00 * 1 L 2 S * 1.3057D-04 450.00 * 1 2 L S * 2.3453D-04 460.00 * 21 L S * 1.9504D-04 470.00 * 2 1 L S * 4.0949D-04 480.00 * 2 1 L S * 8.0891D-04 490.00 * 2 1 L S * 1.2707D-03 500.00 * 2 1 L S * 1.3733D-03 510.00 * 2 1 L S * 1.4102D-03 520.00 * 1 L S * 2.2384D-03 530.00 * 2 1 + + L + S + + + + + + * 1.7792D-03 540.00 * 1 2 L S * 7.3883D-04 550.00 * 1 L2 S * 3.7004D-04 560.00 ** 2 S * 6.6155D-05 570.00 *2 S * 6.1674D-05 580.00 *S *-2.8930D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 6 = 9.0041D-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 24.950 0.000 27.460 47.590 390.000 0.000 0.000 16.528 0.000 28.489 54.983 400.000 0.000 0.000 12.256 0.000 29.210 58.534 410.000 0.000 0.000 13.681 0.000 29.262 57.056 420.000 0.000 0.000 18.490 0.000 28.938 52.571 430.000 0.000 0.000 26.018 0.000 28.274 45.707 440.000 0.000 0.000 34.188 0.000 27.419 38.393 450.000 0.000 0.000 43.882 0.000 25.960 30.158 460.000 0.000 0.000 53.166 0.000 24.313 22.521 470.000 0.000 0.000 60.828 0.000 22.834 16.338 480.000 0.000 0.000 70.173 0.000 20.880 8.947 490.000 0.000 0.000 76.082 0.000 19.379 4.540 500.000 0.000 0.000 74.892 0.000 19.064 6.044 510.000 0.000 0.000 76.601 0.000 18.143 5.257 520.000 0.000 0.000 81.078 0.000 16.727 2.195 530.000 0.000 0.000 73.372 0.000 17.696 8.932 540.000 0.000 0.000 51.215 0.000 21.301 27.483 550.000 0.000 0.000 33.283 0.000 23.932 42.785 560.000 0.000 0.000 25.586 0.000 24.480 49.934 570.000 0.000 0.000 22.732 0.000 25.207 52.062 580.000 0.000 0.000 21.126 0.000 27.475 51.399 1 COMPARISON SPECTRA NUMBER 7 RESIDUAL 380.00 * L 1 2 S * 5.0111D-04 390.00 * L 1 2 S * 6.1514D-04 400.00 * L 1 2 S * 2.0084D-04 410.00 * L 1 2 S * 4.2326D-04 420.00 * L 1 2 S * 4.9922D-04 430.00 * L + 2 + + S + + + + + + * 6.2151D-04 440.00 * * 2 S * 5.0874D-04 450.00 * 12 L S * 1.1295D-03 460.00 * 21 L S * 7.5498D-04 470.00 * 2 1 L S * 5.9539D-04 480.00 * 2 1 L ET * 1.8089D-03 490.00 * 2 1 L S * 2.3797D-03 500.00 * 2 1 L S * 2.8773D-03 510.00 * 2 1 L S * 2.8571D-03 520.00 * 1 L S * 2.6540D-03 530.00 * 2 1 + + L + ET + + + + + + * 2.4854D-03 540.00 * 12 L ET * 1.5694D-03 550.00 * * 2 S * 5.0487D-04 560.00 ** 2 S * 5.0134D-04 570.00 *2 S * 3.2901D-04 580.00 *S * 3.0636D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 7 = 1.5511D-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 22.743 0.000 29.790 47.467 390.000 0.000 0.000 14.945 0.000 30.657 54.399 400.000 0.000 0.000 11.035 0.000 31.299 57.666 410.000 0.000 0.000 12.332 0.000 31.392 56.276 420.000 0.000 0.000 16.740 0.000 31.180 52.079 430.000 0.000 0.000 23.722 0.000 30.680 45.599 440.000 0.000 0.000 31.414 0.000 29.985 38.601 450.000 0.000 0.000 40.716 0.000 28.666 30.618 460.000 0.000 0.000 49.807 0.000 27.107 23.086 470.000 0.000 0.000 57.450 0.000 25.666 16.884 480.000 0.000 0.000 66.951 0.000 23.708 9.341 490.000 0.000 0.000 73.077 0.000 22.152 4.771 500.000 0.000 0.000 71.877 0.000 21.776 6.347 510.000 0.000 0.000 73.694 0.000 20.772 5.534 520.000 0.000 0.000 78.422 0.000 19.255 2.323 530.000 0.000 0.000 70.411 0.000 20.210 9.379 540.000 0.000 0.000 48.027 0.000 23.773 28.200 550.000 0.000 0.000 30.653 0.000 26.231 43.116 560.000 0.000 0.000 23.396 0.000 26.641 49.963 570.000 0.000 0.000 20.722 0.000 27.347 51.931 580.000 0.000 0.000 19.194 0.000 29.708 51.098 1 COMPARISON SPECTRA NUMBER 8 RESIDUAL 380.00 * L 1 2 S * 3.5662D-04 390.00 * L 1 2 S *-2.7230D-04 400.00 * L 1 2 S *-1.0759D-04 410.00 * L 1 2 S *-4.4351D-04 420.00 * L 1 2 S *-3.3649D-05 430.00 * L +1 2 + + S + + + + + + *-1.0507D-04 440.00 * L 1 2 S * 5.7598D-06 450.00 * * L S * 3.4950D-04 460.00 * 2 1 L S * 8.7295D-05 470.00 * 2 1 L S * 8.9714D-04 480.00 * 2 1 L S * 1.2110D-03 490.00 * 2 1 L ET * 1.7816D-03 500.00 * 2 1 L S * 1.8246D-03 510.00 * 2 1 L S * 2.1397D-03 520.00 * 1 L S * 2.4772D-03 530.00 * 2 1 + + L + S + + + + + + * 1.8855D-03 540.00 * * L S * 1.0357D-03 550.00 * * 2 S * 4.7418D-04 560.00 *L12 S * 4.1606D-04 570.00 *2 S * 3.0424D-04 580.00 *S * 3.0972D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 8 = 1.1529D-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 20.451 0.000 32.563 46.986 390.000 0.000 0.000 13.332 0.000 33.246 53.422 400.000 0.000 0.000 9.803 0.000 33.801 56.396 410.000 0.000 0.000 10.968 0.000 33.937 55.095 420.000 0.000 0.000 14.951 0.000 33.850 51.200 430.000 0.000 0.000 21.330 0.000 33.534 45.135 440.000 0.000 0.000 28.466 0.000 33.029 38.505 450.000 0.000 0.000 37.263 0.000 31.891 30.846 460.000 0.000 0.000 46.045 0.000 30.462 23.493 470.000 0.000 0.000 53.574 0.000 29.094 17.332 480.000 0.000 0.000 63.130 0.000 27.175 9.695 490.000 0.000 0.000 69.427 0.000 25.583 4.990 500.000 0.000 0.000 68.238 0.000 25.130 6.633 510.000 0.000 0.000 70.161 0.000 24.040 5.799 520.000 0.000 0.000 75.128 0.000 22.422 2.450 530.000 0.000 0.000 66.865 0.000 23.330 9.805 540.000 0.000 0.000 44.483 0.000 26.765 28.752 550.000 0.000 0.000 27.866 0.000 28.987 43.147 560.000 0.000 0.000 21.120 0.000 29.233 49.647 570.000 0.000 0.000 18.647 0.000 29.913 51.440 580.000 0.000 0.000 17.206 0.000 32.372 50.423 1 COMPARISON SPECTRA NUMBER 9 RESIDUAL 380.00 * L 1 2 S *-1.2409D-03 390.00 * L 1 2 S *-7.3640D-04 400.00 * L 1 2 S *-8.6597D-04 410.00 * L 1 2 S *-9.2018D-04 420.00 * L 1 2 S *-1.1893D-03 430.00 * L + 1 2 + + S + + + + + + *-8.4929D-04 440.00 * L * S *-8.6953D-04 450.00 * 2* S *-3.9096D-04 460.00 * 2 1 L S * 8.2132D-06 470.00 * 2 1 L S * 3.1192D-04 480.00 * 2 1 L S * 2.8135D-04 490.00 * 2 1 L S * 5.2595D-04 500.00 * 2 1 L S * 9.4188D-04 510.00 * 2 1 L S * 1.0970D-03 520.00 * 1 L S * 1.2300D-03 530.00 * 2 1 + + + S + + + + + + * 1.0488D-03 540.00 * * L S * 4.5715D-04 550.00 * L 12 S *-4.2643D-05 560.00 *L12 S *-1.2602D-04 570.00 ** S *-2.4166D-04 580.00 *S *-4.3784D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 9 = 8.0645D-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 18.271 0.000 35.604 46.124 390.000 0.000 0.000 11.828 0.000 36.096 52.076 400.000 0.000 0.000 8.665 0.000 36.564 54.771 410.000 0.000 0.000 9.703 0.000 36.743 53.554 420.000 0.000 0.000 13.273 0.000 36.780 49.946 430.000 0.000 0.000 19.051 0.000 36.655 44.294 440.000 0.000 0.000 25.600 0.000 36.352 38.048 450.000 0.000 0.000 33.819 0.000 35.422 30.760 460.000 0.000 0.000 42.189 0.000 34.159 23.652 470.000 0.000 0.000 49.502 0.000 32.901 17.597 480.000 0.000 0.000 58.978 0.000 31.070 9.952 490.000 0.000 0.000 65.362 0.000 29.476 5.162 500.000 0.000 0.000 64.205 0.000 28.937 6.857 510.000 0.000 0.000 66.218 0.000 27.768 6.014 520.000 0.000 0.000 71.373 0.000 26.070 2.557 530.000 0.000 0.000 62.967 0.000 26.888 10.145 540.000 0.000 0.000 40.873 0.000 30.098 29.029 550.000 0.000 0.000 25.161 0.000 32.032 42.807 560.000 0.000 0.000 18.950 0.000 32.102 48.948 570.000 0.000 0.000 16.682 0.000 32.752 50.566 580.000 0.000 0.000 15.331 0.000 35.302 49.367 1 COMPARISON SPECTRA NUMBER 10 RESIDUAL 380.00 * L 1 2 S * 2.2802D-04 390.00 * L 1 2 S *-5.9606D-05 400.00 * L 1 2 S *-1.5292D-04 410.00 * L 1 2 S *-1.5305D-04 420.00 * L 1 2 S *-3.6753D-04 430.00 * L + 12 + + S + + + + + + *-1.7450D-04 440.00 * L 21 S * 1.5208D-04 450.00 * 2L 1 S * 7.0644D-05 460.00 * 2 * S * 1.5244D-04 470.00 * 2 1 L ET * 5.2749D-04 480.00 * 2 1 L S * 7.9038D-04 490.00 * 2 1 L S * 8.9053D-04 500.00 * 2 1 L S * 9.7523D-04 510.00 * 2 1 L S * 1.0981D-03 520.00 * 1 L S * 1.0722D-03 530.00 * 2 1+ L + +S + + + + + + * 6.2366D-04 540.00 * 21L S * 4.8376D-04 550.00 * L 12 S * 1.3297D-04 560.00 *L12 S * 1.9992D-04 570.00 ** S * 7.9026D-05 580.00 *S *-1.5872D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 10 = 5.6354D-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 16.589 0.000 38.285 45.126 390.000 0.000 0.000 10.685 0.000 38.621 50.694 400.000 0.000 0.000 7.807 0.000 39.016 53.176 410.000 0.000 0.000 8.747 0.000 39.230 52.023 420.000 0.000 0.000 11.995 0.000 39.366 48.639 430.000 0.000 0.000 17.289 0.000 39.397 43.315 440.000 0.000 0.000 23.346 0.000 39.263 37.391 450.000 0.000 0.000 31.050 0.000 38.517 30.433 460.000 0.000 0.000 39.016 0.000 37.413 23.570 470.000 0.000 0.000 46.079 0.000 36.271 17.651 480.000 0.000 0.000 55.378 0.000 34.552 10.070 490.000 0.000 0.000 61.759 0.000 32.986 5.256 500.000 0.000 0.000 60.647 0.000 32.373 6.980 510.000 0.000 0.000 62.715 0.000 31.147 6.138 520.000 0.000 0.000 67.971 0.000 29.404 2.624 530.000 0.000 0.000 59.547 0.000 30.115 10.338 540.000 0.000 0.000 37.915 0.000 33.067 29.017 550.000 0.000 0.000 23.036 0.000 34.733 42.231 560.000 0.000 0.000 17.272 0.000 34.653 48.075 570.000 0.000 0.000 15.171 0.000 35.276 49.553 580.000 0.000 0.000 13.895 0.000 37.892 48.213 1 COMPARISON SPECTRA NUMBER 11 RESIDUAL 380.00 * L 12 S *-1.0101D-04 390.00 * L 1 2 S *-4.7550D-05 400.00 * L 1 2 S *-1.3174D-04 410.00 * L 1 2 S * 1.6583D-04 420.00 * L 1 2 S *-2.8521D-06 430.00 * L + 12 + + S + + + + + + * 2.4436D-04 440.00 * L 2 1 S * 6.1236D-04 450.00 * * 1 S * 3.8995D-04 460.00 * 2 L 1 S * 8.2260D-04 470.00 * 2 1L S * 9.1214D-04 480.00 * 2 1 L S * 1.5353D-03 490.00 * 2 1 L ET * 1.2474D-03 500.00 * 2 1 L S * 1.4046D-03 510.00 * 2 1 L S * 1.1016D-03 520.00 * 1 L S * 1.1101D-03 530.00 * 2 + L + + + + + + + + * 7.8371D-04 540.00 * 2* S * 8.6766D-04 550.00 * L 12 S * 5.8740D-04 560.00 *L12 S * 2.4608D-04 570.00 ** S * 1.9863D-04 580.00 *S * 2.6443D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 11 = 8.0677D-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 15.249 0.000 40.679 44.072 390.000 0.000 0.000 9.786 0.000 40.885 49.329 400.000 0.000 0.000 7.136 0.000 41.222 51.642 410.000 0.000 0.000 7.998 0.000 41.462 50.540 420.000 0.000 0.000 10.988 0.000 41.679 47.334 430.000 0.000 0.000 15.884 0.000 41.836 42.280 440.000 0.000 0.000 21.526 0.000 41.845 36.629 450.000 0.000 0.000 28.776 0.000 41.260 29.965 460.000 0.000 0.000 36.361 0.000 40.301 23.338 470.000 0.000 0.000 43.163 0.000 39.271 17.566 480.000 0.000 0.000 52.237 0.000 37.672 10.092 490.000 0.000 0.000 58.556 0.000 36.149 5.294 500.000 0.000 0.000 57.496 0.000 35.474 7.030 510.000 0.000 0.000 59.594 0.000 34.210 6.196 520.000 0.000 0.000 64.891 0.000 32.447 2.662 530.000 0.000 0.000 56.529 0.000 33.044 10.427 540.000 0.000 0.000 35.446 0.000 35.732 28.821 550.000 0.000 0.000 21.320 0.000 37.155 41.525 560.000 0.000 0.000 15.933 0.000 36.949 47.117 570.000 0.000 0.000 13.971 0.000 37.548 48.482 580.000 0.000 0.000 12.757 0.000 40.213 47.030 1 COMPARISON SPECTRA NUMBER 12 RESIDUAL 380.00 * L 21 ET * 5.4796D-04 390.00 * L 12 S * 3.8822D-04 400.00 *L 12 S * 4.5695D-04 410.00 * L 12 S * 1.3978D-04 420.00 * L 21 S * 2.8458D-04 430.00 * L + 2 1 + + S + + + + + + * 2.3875D-04 440.00 * L 2 1 S * 2.6364D-04 450.00 * L 2 1 S * 3.7930D-04 460.00 * 2 L 1 S * 8.3135D-04 470.00 * 2 L 1 S * 9.1109D-04 480.00 * 2 1 L S * 9.6898D-05 490.00 * 2 1 L S * 2.0456D-05 500.00 * 2 1 L S * 1.7433D-04 510.00 * 2 1 L S *-5.1469D-04 520.00 * 1 L S *-1.1566D-03 530.00 * 2 +1 L + S+ + + + + + + *-7.1041D-04 540.00 * 2L 1 S *-1.7645D-04 550.00 * L * S * 1.4321D-04 560.00 * 12 S * 2.3566D-04 570.00 ** S *-1.4764D-04 580.00 *S * 5.1701D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 12 = 5.0424D-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 13.206 0.000 44.824 41.970 390.000 0.000 0.000 8.433 0.000 44.826 46.741 400.000 0.000 0.000 6.132 0.000 45.071 48.797 410.000 0.000 0.000 6.875 0.000 45.350 47.774 420.000 0.000 0.000 9.466 0.000 45.690 44.844 430.000 0.000 0.000 13.739 0.000 46.045 40.215 440.000 0.000 0.000 18.711 0.000 46.279 35.010 450.000 0.000 0.000 25.192 0.000 45.961 28.847 460.000 0.000 0.000 32.092 0.000 45.258 22.650 470.000 0.000 0.000 38.385 0.000 44.437 17.178 480.000 0.000 0.000 46.947 0.000 43.080 9.973 490.000 0.000 0.000 53.052 0.000 41.673 5.275 500.000 0.000 0.000 52.097 0.000 40.898 7.005 510.000 0.000 0.000 54.208 0.000 39.594 6.198 520.000 0.000 0.000 59.476 0.000 37.841 2.683 530.000 0.000 0.000 51.371 0.000 38.209 10.420 540.000 0.000 0.000 31.479 0.000 40.376 28.145 550.000 0.000 0.000 18.659 0.000 41.376 39.964 560.000 0.000 0.000 13.884 0.000 40.968 45.148 570.000 0.000 0.000 12.142 0.000 41.523 46.335 580.000 0.000 0.000 11.032 0.000 44.246 44.722 1 COMPARISON SPECTRA NUMBER 13 RESIDUAL 380.00 * L 2 1 S *-1.2629D-03 390.00 *L 2 1 S *-1.1325D-03 400.00 *L 2 1 TE *-1.5365D-03 410.00 *L 2 1 S *-1.1287D-03 420.00 * L 2 1 TE *-1.5762D-03 430.00 * L +2 1 + + TE + + + + + + *-1.5310D-03 440.00 * L 2 1 S *-1.2131D-03 450.00 * L 2 1 S *-1.5362D-03 460.00 * 2L 1 S *-1.6954D-03 470.00 * 2 L 1 S *-1.7751D-03 480.00 * 2 L 1 S *-2.7627D-03 490.00 *2 L 1 S *-3.1488D-03 500.00 * 2 L 1 TE *-3.5922D-03 510.00 *2 L 1 S *-3.6903D-03 520.00 * 1L TE *-4.4253D-03 530.00 * 2 +L1 + TE + + + + + + + *-3.5752D-03 540.00 * * 1 S *-2.2690D-03 550.00 * L 2 1 S *-1.3546D-03 560.00 * 21 TE *-7.8301D-04 570.00 ** S *-5.1744D-04 580.00 *S *-7.7220D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 13 = 2.3630D-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 10.103 0.000 52.643 37.254 390.000 0.000 0.000 6.414 0.000 52.339 41.248 400.000 0.000 0.000 4.648 0.000 52.440 42.912 410.000 0.000 0.000 5.211 0.000 52.771 42.017 420.000 0.000 0.000 7.191 0.000 53.283 39.526 430.000 0.000 0.000 10.481 0.000 53.923 35.596 440.000 0.000 0.000 14.351 0.000 54.492 31.157 450.000 0.000 0.000 19.495 0.000 54.603 25.902 460.000 0.000 0.000 25.100 0.000 54.344 20.556 470.000 0.000 0.000 30.335 0.000 53.913 15.752 480.000 0.000 0.000 37.662 0.000 53.055 9.284 490.000 0.000 0.000 43.080 0.000 51.950 4.970 500.000 0.000 0.000 42.351 0.000 51.041 6.608 510.000 0.000 0.000 44.365 0.000 49.749 5.886 520.000 0.000 0.000 49.283 0.000 48.137 2.580 530.000 0.000 0.000 42.066 0.000 48.034 9.900 540.000 0.000 0.000 24.959 0.000 49.147 25.894 550.000 0.000 0.000 14.515 0.000 49.413 36.072 560.000 0.000 0.000 10.749 0.000 48.692 40.558 570.000 0.000 0.000 9.365 0.000 49.167 41.468 580.000 0.000 0.000 8.431 0.000 51.912 39.657 1 COMPARISON SPECTRA NUMBER 14 RESIDUAL 380.00 * L 2 1 S *-3.2474D-04 390.00 *L 2 1 S *-3.1406D-04 400.00 *L 2 1 S *-6.4735D-04 410.00 *L 2 1 S *-7.1798D-04 420.00 *L 2 1 S *-6.7769D-04 430.00 * L + 1+ + S + + + + + + *-5.5004D-04 440.00 * L 2 1 S *-5.3150D-04 450.00 * L 2 1 S *-8.1135D-04 460.00 * 2L 1 S *-8.9720D-04 470.00 * 2 L 1 S *-1.3085D-03 480.00 * 2 L 1 S *-1.8541D-03 490.00 *2 L 1 S *-2.8165D-03 500.00 * 2 L 1 S *-2.9471D-03 510.00 *2 L 1 TE *-3.3841D-03 520.00 * L 1 S *-3.4754D-03 530.00 * 2 L+ 1 + S + + + + + + + *-3.1878D-03 540.00 * L2 1 S *-1.8019D-03 550.00 *L 2 1 S *-6.4892D-04 560.00 * 21 S *-2.0842D-05 570.00 ** S * 3.1535D-04 580.00 *S * 6.4550D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 14 = 1.8251D-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 8.298 0.000 58.286 33.415 390.000 0.000 0.000 5.257 0.000 57.825 36.918 400.000 0.000 0.000 3.803 0.000 57.848 38.348 410.000 0.000 0.000 4.264 0.000 58.198 37.538 420.000 0.000 0.000 5.886 0.000 58.786 35.328 430.000 0.000 0.000 8.588 0.000 59.561 31.851 440.000 0.000 0.000 11.780 0.000 60.293 27.927 450.000 0.000 0.000 16.061 0.000 60.637 23.302 460.000 0.000 0.000 20.779 0.000 60.640 18.581 470.000 0.000 0.000 25.236 0.000 60.455 14.309 480.000 0.000 0.000 31.565 0.000 59.939 8.496 490.000 0.000 0.000 36.344 0.000 59.078 4.578 500.000 0.000 0.000 35.779 0.000 58.125 6.096 510.000 0.000 0.000 37.645 0.000 56.901 5.454 520.000 0.000 0.000 42.127 0.000 55.465 2.408 530.000 0.000 0.000 35.763 0.000 55.046 9.191 540.000 0.000 0.000 20.889 0.000 55.446 23.665 550.000 0.000 0.000 12.044 0.000 55.270 32.686 560.000 0.000 0.000 8.908 0.000 54.391 36.701 570.000 0.000 0.000 7.745 0.000 54.808 37.447 580.000 0.000 0.000 6.927 0.000 57.493 35.580 1 COMPARISON SPECTRA NUMBER 15 RESIDUAL 380.00 * L 2 1 S *-9.8596D-04 390.00 *L 2 1 S *-8.6095D-04 400.00 *L 2 1 S *-1.0738D-03 410.00 *L 2 1 S *-1.1040D-03 420.00 *L 2 1 S *-9.2382D-04 430.00 * L 2+ + + S + + + + + + *-1.1433D-03 440.00 * L 2 1 S *-7.2512D-04 450.00 * L 2 1 S *-6.7526D-04 460.00 * 2L 1 S *-1.1282D-03 470.00 * 2 L 1 S *-1.1215D-03 480.00 * 2 L 1 S *-1.3288D-03 490.00 *2 L 1 S *-1.6785D-03 500.00 *2 L 1 S *-2.0643D-03 510.00 *2 L 1 TE *-2.4852D-03 520.00 * L 1 S *-2.4551D-03 530.00 * 2 L + 1 + S + + + + + + + *-2.3939D-03 540.00 * L2 1 TE *-1.8274D-03 550.00 *L 2 1 S *-9.0953D-04 560.00 * 21 S *-4.8013D-04 570.00 **TE *-4.6174D-04 580.00 *S *-1.2861D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 15 = 1.4719D-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 7.096 0.000 62.615 30.289 390.000 0.000 0.000 4.491 0.000 62.071 33.438 400.000 0.000 0.000 3.247 0.000 62.047 34.706 410.000 0.000 0.000 3.639 0.000 62.400 33.961 420.000 0.000 0.000 5.022 0.000 63.021 31.956 430.000 0.000 0.000 7.329 0.000 63.857 28.814 440.000 0.000 0.000 10.056 0.000 64.669 25.274 450.000 0.000 0.000 13.734 0.000 65.143 21.123 460.000 0.000 0.000 17.811 0.000 65.305 16.885 470.000 0.000 0.000 21.688 0.000 65.276 13.037 480.000 0.000 0.000 27.240 0.000 64.987 7.773 490.000 0.000 0.000 31.488 0.000 64.307 4.205 500.000 0.000 0.000 31.040 0.000 63.354 5.606 510.000 0.000 0.000 32.759 0.000 62.210 5.031 520.000 0.000 0.000 36.836 0.000 60.932 2.232 530.000 0.000 0.000 31.189 0.000 60.313 8.497 540.000 0.000 0.000 18.064 0.000 60.241 21.695 550.000 0.000 0.000 10.371 0.000 59.792 29.837 560.000 0.000 0.000 7.669 0.000 58.834 33.497 570.000 0.000 0.000 6.659 0.000 59.208 34.133 580.000 0.000 0.000 5.927 0.000 61.802 32.272 1 COMPARISON SPECTRA NUMBER 16 RESIDUAL 380.00 *L 2 1 S *-5.1282D-04 390.00 *L 2 1 S *-5.0187D-04 400.00 * 2 1 S * 5.6177D-05 410.00 *L 2 1 S *-3.3502D-04 420.00 *L 2 1 S *-2.6305D-05 430.00 * L 2 + +1 +S + + + + + + *-1.3975D-05 440.00 * L 2 1 S *-5.5422D-05 450.00 * L 2 1 S *-3.1274D-05 460.00 * * 1 S *-1.6003D-04 470.00 * 2 L 1 S *-2.4267D-04 480.00 * 2 L 1 S *-3.0044D-04 490.00 *2 L 1 S *-6.4874D-04 500.00 *2 L 1 S *-7.7634D-04 510.00 *2 L 1 S *-9.7786D-04 520.00 * L 1 S *-1.2826D-03 530.00 *2 L + 1 + S + + + + + + + *-1.2791D-03 540.00 * L2 1 S *-8.7377D-04 550.00 *L 2 1 S *-7.7013D-04 560.00 * 2 1 S *-4.9992D-04 570.00 *1S *-2.4974D-04 580.00 *S *-2.8244D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 16 = 6.4153D-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 6.225 0.000 66.077 27.698 390.000 0.000 0.000 3.939 0.000 65.490 30.571 400.000 0.000 0.000 2.847 0.000 65.437 31.717 410.000 0.000 0.000 3.189 0.000 65.786 31.025 420.000 0.000 0.000 4.400 0.000 66.417 29.183 430.000 0.000 0.000 6.419 0.000 67.276 26.305 440.000 0.000 0.000 8.807 0.000 68.123 23.071 450.000 0.000 0.000 12.035 0.000 68.670 19.295 460.000 0.000 0.000 15.628 0.000 68.929 15.443 470.000 0.000 0.000 19.058 0.000 69.000 11.941 480.000 0.000 0.000 23.997 0.000 68.866 7.137 490.000 0.000 0.000 27.810 0.000 68.319 3.871 500.000 0.000 0.000 27.447 0.000 67.386 5.167 510.000 0.000 0.000 29.032 0.000 66.320 4.648 520.000 0.000 0.000 32.756 0.000 65.176 2.069 530.000 0.000 0.000 27.700 0.000 64.434 7.866 540.000 0.000 0.000 15.966 0.000 64.047 19.987 550.000 0.000 0.000 9.146 0.000 63.428 27.426 560.000 0.000 0.000 6.766 0.000 62.432 30.802 570.000 0.000 0.000 5.869 0.000 62.772 31.358 580.000 0.000 0.000 5.203 0.000 65.265 29.532 1 COMPARISON SPECTRA NUMBER 17 RESIDUAL 380.00 *L 2 1 S * 5.9740D-04 390.00 * 2 1 ET * 6.5878D-04 400.00 * 2 1 S * 5.9664D-04 410.00 * 2 1 S * 6.6478D-04 420.00 *L 2 1 S * 5.8847D-04 430.00 *L 2 + + 1 +S + + + + + + * 6.1684D-04 440.00 * L 2 1 S * 4.9568D-04 450.00 * L 2 1 S * 7.3033D-04 460.00 * * 1 S * 5.4864D-04 470.00 * 2 L 1 S * 7.9809D-04 480.00 * 2 L 1 ET * 1.0543D-03 490.00 *2 L 1 S * 1.6063D-03 500.00 *2 L 1 S * 1.7028D-03 510.00 *2 L 1 S * 1.8744D-03 520.00 * L 1 S * 2.0980D-03 530.00 *2 L + 1 + S + + + + + + + * 1.8032D-03 540.00 * L2 1 S * 1.0205D-03 550.00 *L 2 1 S * 8.3092D-04 560.00 *2 1 S * 4.4743D-04 570.00 *1S * 3.0883D-04 580.00 *S * 2.7985D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 17 = 1.1215D-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 5.038 0.000 71.294 23.669 390.000 0.000 0.000 3.189 0.000 70.680 26.131 400.000 0.000 0.000 2.304 0.000 70.596 27.100 410.000 0.000 0.000 2.579 0.000 70.928 26.493 420.000 0.000 0.000 3.555 0.000 71.546 24.898 430.000 0.000 0.000 5.181 0.000 72.399 22.420 440.000 0.000 0.000 7.103 0.000 73.250 19.647 450.000 0.000 0.000 9.709 0.000 73.855 16.436 460.000 0.000 0.000 12.620 0.000 74.211 13.168 470.000 0.000 0.000 15.412 0.000 74.392 10.197 480.000 0.000 0.000 19.455 0.000 74.435 6.110 490.000 0.000 0.000 22.613 0.000 74.063 3.324 500.000 0.000 0.000 22.361 0.000 73.194 4.445 510.000 0.000 0.000 23.727 0.000 72.262 4.011 520.000 0.000 0.000 26.885 0.000 71.322 1.793 530.000 0.000 0.000 22.721 0.000 70.465 6.813 540.000 0.000 0.000 13.038 0.000 69.728 17.234 550.000 0.000 0.000 7.456 0.000 68.936 23.608 560.000 0.000 0.000 5.522 0.000 67.933 26.545 570.000 0.000 0.000 4.785 0.000 68.223 26.993 580.000 0.000 0.000 4.217 0.000 70.513 25.270 1 COMPARISON SPECTRA NUMBER 18 RESIDUAL 380.00 *L 2 1 S * 1.4023D-03 390.00 * 2 1 S * 1.2514D-03 400.00 * 2 1 S * 1.4998D-03 410.00 * 2 1 S * 1.6961D-03 420.00 * 2 1 S * 1.6140D-03 430.00 *L 2 + + 1 + + + + + + + * 1.4696D-03 440.00 *L 2 1 S * 9.3181D-04 450.00 * L 2 1 S * 8.5873D-04 460.00 * * 1 S * 1.2709D-03 470.00 * 2 L 1 S * 1.1195D-03 480.00 *2 L 1 S * 1.8475D-03 490.00 * L 1 S * 2.6294D-03 500.00 *2 L 1 ET * 2.9940D-03 510.00 * L 1 S * 3.9126D-03 520.00 * L 1 ET * 4.5129D-03 530.00 *2 L + 1 + S + + + + + + + * 4.2749D-03 540.00 * L2 1 S * 2.8195D-03 550.00 * 2 1 S * 1.3021D-03 560.00 *2 1 S * 4.9711D-04 570.00 * S * 2.7301D-04 580.00 *S * 6.0380D-06 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 18 = 2.3068D-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 4.259 0.000 75.067 20.674 390.000 0.000 0.000 2.697 0.000 74.464 22.838 400.000 0.000 0.000 1.948 0.000 74.368 23.683 410.000 0.000 0.000 2.180 0.000 74.680 23.140 420.000 0.000 0.000 3.003 0.000 75.268 21.730 430.000 0.000 0.000 4.371 0.000 76.083 19.546 440.000 0.000 0.000 5.987 0.000 76.902 17.112 450.000 0.000 0.000 8.181 0.000 77.510 14.309 460.000 0.000 0.000 10.636 0.000 77.897 11.467 470.000 0.000 0.000 12.994 0.000 78.123 8.883 480.000 0.000 0.000 16.420 0.000 78.251 5.329 490.000 0.000 0.000 19.116 0.000 77.981 2.903 500.000 0.000 0.000 18.931 0.000 77.181 3.888 510.000 0.000 0.000 20.129 0.000 76.356 3.516 520.000 0.000 0.000 22.867 0.000 75.557 1.576 530.000 0.000 0.000 19.332 0.000 74.677 5.990 540.000 0.000 0.000 11.078 0.000 73.792 15.130 550.000 0.000 0.000 6.334 0.000 72.943 20.723 560.000 0.000 0.000 4.697 0.000 71.973 23.331 570.000 0.000 0.000 4.067 0.000 72.227 23.707 580.000 0.000 0.000 3.569 0.000 74.332 22.099