Computer-Based Structure Determination: Then and Now

A widely practiced approach to structure elucidation is based on the chemical and/or the spectral properties of the compound of unknown structure. As the power and sophistication of spectrometers improved, spectral data assumed a more central role. With increasing amounts of such data to process, it was natural to look to the computer to enhance productivity. This paper traces the development of computer-based tools for structure elucidation.

[1]  Martin Will,et al.  Fully Automated Structure Elucidation - A Spectroscopist's Dream Comes True , 1996, J. Chem. Inf. Comput. Sci..

[2]  K. Funatsu,et al.  Recent Advances in the Automated Structure Elucidation System, CHEMICS. Utilization of Two-Dimensional NMR Spectral Information and Development of Peripheral Functions for Examination of Candidates , 1994, J. Chem. Inf. Comput. Sci..

[3]  Morton E. Munk,et al.  C13Shift: a computer program for the prediction of carbon-13 NMR spectra based on an open set of additivity rules , 1992, J. Chem. Inf. Comput. Sci..

[4]  Simona Bohanec,et al.  Proton and carbon-13 NMR spectra simulation , 1992, J. Chem. Inf. Comput. Sci..

[5]  M. Munk,et al.  The role of two-dimensional nuclear magnetic resonance spectroscopy in computer-enhanced structure elucidation , 1991 .

[6]  Dudley H. Williams,et al.  Structure elucidation of a novel antibiotic of the vancomycin group. The influence of ion-dipole interactions on peptide backbone conformation , 1991 .

[7]  Frank A. Settle,et al.  An expert-database system for sample preparation by microwave dissolution. 1. Selection of analytical descriptors , 1989, J. Chem. Inf. Comput. Sci..

[8]  Kimito Funatsu,et al.  Introduction of two-dimensional NMR spectral information to an automated structure elucidation system, CHEMICS. Utilization of 2D-INADEQUATE information , 1989, J. Chem. Inf. Comput. Sci..

[9]  J. Dubois,et al.  Elucidation by progressive intersection of ordered substructures from carbon-13 nuclear magnetic resonance , 1988 .

[10]  Bradley D. Christie,et al.  Structure generation by reduction: a new strategy for computer-assisted structure elucidation , 1988, J. Chem. Inf. Comput. Sci..

[11]  Alan H. Lipkus,et al.  Automated classification of candidate structures for computer-assisted structure elucidation , 1988, J. Chem. Inf. Comput. Sci..

[12]  Kimito Funatsu,et al.  Further development of structure generation in the automated structure elucidation system CHEMICS , 1988, J. Chem. Inf. Comput. Sci..

[13]  Y. Shimohigashi,et al.  Californium-252 plasma-desorption mass spectrometry of polymethylenediamine-linked enkephalin peptides. , 1985, Analytical chemistry.

[14]  J. Zupan,et al.  Hierarchical tree based storage, retrieval, and interpretation of infrared spectra. , 1985, Analytical chemistry.

[15]  J. D. Rayner.  A concise connection table based on systematic nomenclatural terms , 1985, J. Chem. Inf. Comput. Sci..

[16]  Wolfgang Robien,et al.  CSEARCH: a computer program for identification of organic compounds and fully automated assignment of carbon-13 nuclear magnetic resonance spectra , 1985, J. Chem. Inf. Comput. Sci..

[17]  Morton E. Munk,et al.  Computer prediction of substructures from carbon-13 nuclear magnetic resonance spectra , 1982 .

[18]  Craig A. Shelley,et al.  Case, a computer model of the structure elucidation process , 1981 .

[19]  Barbara Dębska,et al.  Computer-aided structural analysis of organic compounds by an artificial intelligence system , 1981 .

[20]  Shu Shu Yang,et al.  DAST (diethylaminosulfur trifluoride) induced epimerization of a 2-(acetoxymethyl)myoinositol , 1981 .

[21]  Dennis H. Smith,et al.  Applications of artificial intelligence for chemical inference. 37. GENOA: a computer program for structure elucidation utilizing overlapping and alternative substructures , 1981 .

[22]  G. Olah,et al.  Carbanions. 5. Preparation and proton and carbon-13 NMR spectroscopic structural study of the 4-hydridopyridyl anion and 4,4'-bis(hydridopyridyl) dianion. Absence of homoazacyclopentadienyl ion character , 1981 .

[23]  H. Woodruff,et al.  Computer program for the analysis of infrared spectra , 1980 .

[24]  David M. Golden,et al.  THE EQUILIBRIUM CONSTANT AND RATE CONSTANT FOR ALLYL RADICAL RECOMBINATION IN THE GAS PHASE , 1979 .

[25]  Craig A. Shelley,et al.  Signal number prediction in carbon-13 nuclear magnetic resonance spectrometry , 1978 .

[26]  Tom Michael Mitchell,et al.  Application of artificial intelligence for chemical inference. XXV. A computer program for automated empirical 13C NMR rule formation , 1978 .

[27]  L. A. Gribov,et al.  Computer system for structure recognition of polyatomic molecules by i.r., n.m.r., u.v. and m.s. methods , 1977 .

[28]  M. Buchanan,et al.  Positional and geometric characterization of olefinic double bonds by fluorine magnetic resonance spectrometry , 1977 .

[29]  J. Zupan,et al.  Combined retrieval system for infrared, mass, and carbon-13 nuclear magnetic resonance spectra , 1977 .

[30]  Craig A. Shelley,et al.  Computer-assisted interpretation of carbon-13 nuclear magnetic resonance spectra applied to structure elucidation of natural products , 1977 .

[31]  C. R. Clark,et al.  Iodine-amine charge-transfer complexes as spectrophotometric detectants in high pressure liquid chromatography , 1977 .

[32]  Morton E. Munk,et al.  A computerized infrared spectral interpreter as a tool in structure elucidation of natural products , 1977 .

[33]  E. Feigenbaum,et al.  Applications of artificial intelligence for chemical inference. 22. Automatic rule formation in mass spectrometry by means of the meta-DENDRAL program , 1976 .

[34]  J. Budz,et al.  Organometallic chemistry of the carbon-nitrogen double bond. 1. Nickel complexes prepared from iminium cations and the x-ray structure of {[(C6H5)3P]Ni[CH2N(CH3)2]Cl} , 1976 .

[35]  L. A. Gribov,et al.  Mathematical synthesis and analysis of molecular structures , 1976 .

[36]  Newell E. Gilmour,et al.  Correspondence - "Automatic Abstracting Research at CAS" - response to letter , 1976, J. Chem. Inf. Comput. Sci..

[37]  D. Hilderbrand,et al.  Determination of the volatility of metal chelates by atomic absorption , 1975 .

[38]  W. Bremser,et al.  Mutual assignment of subspectra and substructures—A way to structure elucidation by 13C NMR spectroscopy† , 1975 .

[39]  N. S. Sridharan,et al.  Applications of artificial intelligence for chemical inference. XIII. Labeling of objects having symmetry , 1974 .

[40]  D. Cram,et al.  Stereochemistry. XLIII. Racemizations and solvolyses of cyclopropanes through carbanion-carbonium ion intermediates , 1973 .

[41]  M. Elyashberg,et al.  Symbolic logic methods for spectrochemical investigations , 1970 .

[42]  Bruce R. Kowalski,et al.  Investigation of combined patterns from diverse analytical data using computerized learning machines , 1969 .

[43]  E. Feigenbaum,et al.  Applications of artificial intelligence for chemical inference. III. Aliphatic ethers diagnosed by their low-resolution mass spectra and nuclear magnetic resonance data , 1969 .

[44]  G. Kabalka,et al.  Reaction of organoboranes with 2-bromoacrolein. A facile one-stage synthesis of .alpha.-bromo aldehydes , 1968 .

[45]  E. Pretsch,et al.  Similarity search for a 1H-NMR spectroscopic data base , 1988 .

[46]  M. Munk,et al.  The application of two-dimensional nuclear magnetic resonance spectroscopy in computer-assisted structure elucidation , 1987 .

[47]  M. Elyashberg,et al.  A new approach to the determination of molecular spatial structure based on the use of spectra and computers , 1979 .

[48]  W. Bremser.  The importance of multiplicities and substructures for the evaluation of relevant spectral similarities for computer aided interpretation of 13C NMR spectra , 1977 .

[49]  R. Schwarzenbach,et al.  A computer system for structural identification of organic compounds from 13C NMR data , 1976 .

[50]  M. R. Monsecour,et al.  Determination by neutron activation analysis of the burn-up indicator neodymium-148 in irradiated uranium dioxide-plutonium dioxide , 1969 .