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Numeric Databases for Chemical Analysis.

Sharon G Lias1

  • 1National Institute of Standards and Technology Gaithersburg, MD 20899.

Journal of Research of the National Institute of Standards and Technology
|January 6, 2017
PubMed
Summary

This study surveys analytical chemistry databases, focusing on spectral collections for NMR, IR, and mass spectrometry. It critiques automated quality control and computer-aided identification methods, highlighting ongoing work at NIST.

Keywords:
analytical chemistrycomputerdatabaseevaluationinfrared spectrummass spectrumnuclear magnetic resonance

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Area of Science:

  • Analytical Chemistry
  • Spectroscopy
  • Computational Chemistry

Background:

  • Existing spectral databases are crucial for analytical chemistry instrumental techniques.
  • Collections for Nuclear Magnetic Resonance (NMR), infrared (IR), and mass spectrometry (MS) are established.
  • The need for new and improved spectral databases is recognized.

Purpose of the Study:

  • To survey existing spectral databases and collection efforts in analytical chemistry.
  • To critique automated quality control procedures for large spectral collections.
  • To review the application of computers in identifying unknown compounds using spectral databases.

Main Methods:

  • Survey of existing spectral databases and ongoing collection efforts.
  • Critique of automated quality control procedures for mass spectral data.
  • Review of algorithms for computer-aided compound identification using spectral data.

Main Results:

  • Identified limitations in automated quality control for mass spectral databases.
  • Discussed challenges in using spectral databases for compound identification.
  • Highlighted ongoing developments at NIST concerning the NIST/EPA/MSDC Mass Spectral Database.

Conclusions:

  • Automated quality control in spectral databases requires careful evaluation.
  • Computer-aided identification using spectral databases presents ongoing challenges.
  • NIST is actively addressing issues in spectral database management and application.