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

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.