The following paragraphs were downloaded from the NIST Homepage, Chemical Science and Technology section. (


One of the most widely used techniques for identifying organic compounds is gas chromatography/mass spectrometry. In this technique, complex mixtures of chemicals are separated using gas chromatography, and then each compound is "finger printed" using the mass spectrometer. The resulting spectra are then analyzed and compared to a library of known spectra. To be successful, the library of known spectra must have only high-quality, complete spectra, and the algorithms used to compare the library and unknown spectra must be robust and well tested.

NIST programs develop and test algorithms for matching and predicting, evaluate spectra from other contributors, and fill in missing data with an ongoing experimental effort. The goal is to develop a mass spectral database containing every compound in commerce. The result of these efforts is an increasing acceptance of the NIST database and algorithms as the standard. In addition to the experimental, evaluation, and algorithmic development work, NIST promotes the use of high-quality tools within the mass spectrometry instrument community.

Contact: Stephen E. Stein
Contact: W. Gary Mallard

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