title: Numeric Databases for Chemical Analysis.
abstract: Databases for use with analytical chemistry instrumental techniques are surveyed, with attention to existing databases and collection efforts now underway, as well as needs for new data-bases. Collections of spectra for use in NMR, infrared spectroscopy, and mass spectroscopy are described. Using mass spectral databases as an example, a critique is presented of automated quality control procedures used to evaluate individual spectra in large collections; the kinds of problems which have been en-countered in using these procedures are discussed. Finally, a brief critical review is presented covering the application of computers to the identification of unknown compounds using spectral data-bases; again, algorithms used with mass spectrometry are taken as the example. Ongoing work at NIST with the NIST/EPA/MSDC Mass Spectral Database is concerned with many of these problems; recent developments are described.
authors.affiliation: National Institute of Standards and Technology Gaithersburg, MD 20899.
authors.forename: Sharon G
authors.initials: SG
authors.lastname: Lias
keywords: analytical chemistry; computer; database; evaluation; infrared spectrum; mass spectrum; nuclear magnetic resonance