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Creating a Searchable Chromatographic Database with the NIST Mass Spectral Search Program.

Robert B Cody1, O David Sparkman2, Hannah Moore3

  • 1JEOL USA, Inc., 11 Dearborn Road, Peabody, Massachusetts 01960, United States.

Journal of the American Society for Mass Spectrometry
|March 9, 2022
PubMed
Summary
This summary is machine-generated.

The NIST Mass Spectral Search Program offers a method for creating searchable chromatogram databases. This technique successfully matched volatile compounds and insect hydrocarbons, providing a simple database management solution.

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Area of Science:

  • Analytical Chemistry
  • Chromatography
  • Mass Spectrometry

Background:

  • Managing and searching chromatographic data is crucial for chemical analysis.
  • Existing software may not address simple chromatographic database needs.

Purpose of the Study:

  • To evaluate the NIST Mass Spectral Search Program for creating searchable chromatogram databases.
  • To test the program's efficacy with volatile compounds and insect hydrocarbons.

Main Methods:

  • Utilized the NIST Mass Spectral Search Program to build a searchable database.
  • Employed retention times and peak areas in place of m/z values and abundance.
  • Tested the 'In-source HiRes' Identity search for matching chromatograms.

Main Results:

  • The NIST Mass Spectral Search Program successfully created a searchable database of chromatograms.
  • Randomly selected chromatograms were matched against the database with good accuracy.
  • The method proved effective for gin volatiles and insect cuticular hydrocarbons.

Conclusions:

  • The NIST Mass Spectral Search Program provides a viable method for simple chromatographic database management.
  • This approach is a useful alternative when commercial software is unavailable or unsuitable.
  • The study highlights the program's potential beyond traditional mass spectral searching.