Numeric Databases for Chemical Analysis

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.