An Interactive NMR Chemical Shift Search Program A computer program has been developed to rapidly search for spectra. contsining specified chemical shiits from proton nmr spectral data. A number of chemical shift correliltian charts have appeared over the years in both the literature and in nmr textbook^.^ One goal of these charts was to enable the student to "get a. feeling" and aid in interpretation and structural elucidation of compounds. These charts indicated what chemical group might be giving rise to a. peak or group of peaks. The results of the search program are the Vrtrisn catalog numbers since the three digit numbers save computer storage space relative to the length of chemical names (which are not given for many compounds in the file) and the search is designed to be used interactively by the student. I t is hoped that the student would sit down a t the wmputer, with catalogs in hand, and interact. The data haze used far the search consists of the two Varian spectra. catalogss which contain proton nmr spectral data. on 742 compounds. Only chemical shifts and not coupling constants were used. The chemical shifts had slresdy been migned in the catalog and it was felt that i t would not be possible to extract accurate coupling eonstitnts from the spectra in the catalog. About 2800 chemical shifts and their corresponding catalog number references were put into computer readable form. Owing to the variation of chemical shift with temperature, calibration and solvent (to name a few obvious ones) it was felt that a deviation of +0.02 ppm should be included in a search. Therefore the chemical shift of 2.33 ppm will be found in the range of 2.31-2.35 ppm. The search program accepts chemical shifts in ppm as floating point numbers (with a 0 in front of the decimal point to instill a habit of proper formulation of numeric data). The program checks to see if the shift is properly formatted and automtltieally performs the Boolean logic AND operation on the shifts and determines bhe number of spectra, if any, that wntain the combinetion of ohemical shifts inputted into the program. While the data base is certainly limited, i t does contain a. large variety of groups and should be of value, in particular, to users with little exoerience in the internretation of nmr soectra. 1 he hle grwrntlm 2nd file search pnlgnmr are aritlrn i n FOI?I'H.\S-I\', with rhp s y t r m prrwntly rul.nine:on H I - I - I - iI p I i r eI 6 f c . I I , p e l . R ~ ~ I I QfImI >cnpler of thr pn.grsm..hmrld I , e ~ d d r h i d I k A. \\. 1'1*1t, I J i r w t t l l , 1~Cl1-ll,NIIi, Hrthr&, \1~1.20011.
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N. F.,A d . Chem., 31, 56 (1959). DIETRICH, 'TIERS, G. V. D., 3M CO., St. Paul, Minn, 1958. CHAMBERL.~IN, J. G., Anal. Chem., 39,69 (1967). M. W., A N D KELLER,R. E., Anal. Chem., 36,258 (1964). SLOMP,G., AND LINDHERG, J., A N D SUTCLIFFE,L. H., "High CHAMRERLAIN, N. F., Anal. Chem., 40, 1317 (1968). EYSLEY,J. W., FEENEY, Resolution Nuclear Magnetic Resonance Speetroseopy," Pergamon Press, London, 1965. Volumes 1and 2. BECKER, E. D., "High Resolution NMR, Theory and Chemical Applications," Academic Press, New York, 1969. BOVEY, F. A,, "Nuclesr Magnetic Resonance Spectroscopy, Principles and Applications in Organic Chemistry," Academic Press, New York, 1969. BHACCA, N. S., HOLLIS,D. P., JOHNSON, L. E., PIER,E. A,, A N D SHOOLFRY, J. N., "NMR Spectra Catalog," Varian Associates, Palo Alto, 1962 and 1963. Volumes 1and 2.
Volume 49, Number 4, April 1972
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