Numeric Databases for Chemical Analysis.
Open Access
- 1 January 1989
- journal article
- Published by National Institute of Standards and Technology (NIST) in Journal of Research of the National Bureau of Standards
- Vol. 94 (1) , 25-35
- https://doi.org/10.6028/jres.094.005
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.Keywords
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