Download Computer Programs for Chemistry by DeLos DeTar (Eds.) PDF

By DeLos DeTar (Eds.)

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E. RELATIVE) TYPERR TYPVAR THE LETTER A . G . T. R , OR 0 SIGNIFYING TYPE OF VARIABLE UN I Τ Γ TIME UNITS (A6) UN I TV UNITS OF CONCENTRATIO N (3A6) OBSERVED VARIABLE. V VCALC CALCULATED VALUE O F VARIABLE IDENTIFICATION OF OBSERVED VARI HBLE VSPEC w CONC. CORRESPONDIN G TO OBSERVED VARIABLE WA CUNSΤANΓ TERM Μ W=WA*WB*Ζ•WC*Z* Z WB SEE WA SEE WA wc WD EXTRA CONSTANT FOR USER-DEFINED CUNC. IN SUBROUTINE •OPTION' win OUTPUT BUFFER WEIGHTIN G FACTORS O R THEIR RECI 'ROCALS XL VALUE OF WA READ FROM CARD XW A VALUE OF WC READ FROM CARD YWC XWB VALUE OF WB READ FROM CARD TRANSFORMED V .

2 X , A 6 ) DO 3000 I=1,NPTS CALL WRHEAO(1) IF( ILINE-NHLINE) 2800,2790,2800 2790 W R I T E ( 6 , 9 6 2 0 ) VAR,WEIGH 2800 IF( IWT ) 2 8 1 0 , 2 8 1 0 , 2 8 2 0 2810 W R I T E ( 6 , 9 6 3 0 ) DM I Τ ( I ) , Τ ( I ) , A A ( I ) , Β Β ( I ) , C C ( I ) , V ( I ) , V C A L C ( I ) , 1 RESID(I),PCTRCT(I) GO TO 3000 2820 W R I T E ( 6 , 9 6 3 0 ) UM I Τ ( I ) , Τ ( I ) , A A ( I ) , B B ( I ) , C C ( I ) , V ( I ) , V C A L C ( I ) , 1 RESID(I),PCTRCT(I),SDEVV(I) 9630 F O R M A T ( 1 X , A 5 , E 1 1 .

Note also that if product concentrations are observed, then the smaller of A 0 or B 0 must be provided. ) B. &A0 = r a B 0 ) within about 1% there are four choices. ( 1 ) Preliminary estimates of k, A 0 , and B 0 may all be entered on Card 6. ( 2 ) Preliminary estimates of A 0 and B 0 may be entered on Card 6. Then k is computed by an averaging procedure. ( 3 ) A 0 (or B 0 ) is entered and O V R I D E (Card 4, Col. 8 ) is punched 1. This has same effect as option B2. ( 4 ) No estimates are given.

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