Algorithm for Selecting Organic Compounds to Verify the Resolution of Electron Ionization Mass Spectrometers

Area of Science:

• Analytical Chemistry
• Spectroscopy

Background:

• Ion coalescence is a known phenomenon that complicates the accurate determination of effective resolution in Fourier-transform mass spectrometers.
• Accurate resolution assessment is critical for high-resolution mass spectrometry (HRMS) applications, including gas analysis.

Purpose of the Study:

• To propose and validate a novel method for confirming the resolution of electron ionization Fourier-transform mass spectrometers.
• To compare the efficacy of the proposed method against traditional database searching for identifying suitable compound pairs.

Main Methods:

• Utilized pairs of organic substances identified through automatically generated formula differences to confirm mass spectrometer resolution.
• Compared the proposed method with searches in the National Institute of Standards and Technology (NIST) database for suitable organic compound pairs.
• Experimentally evaluated the resolution of a gas analysis Fourier-transform mass spectrometer using selected organic compound mixtures.

Main Results:

• The proposed method identified 166 suitable compound pairs, significantly more than the 88 pairs found using the NIST database search under specified conditions.
• Successfully selected six pairs of organic compounds for resolution confirmation using molecular ion peaks.
• Identified four pairs of compounds suitable for resolution confirmation via fragment ion peaks.

Conclusions:

• The proposed method offers a more effective approach for identifying compound pairs to confirm Fourier-transform mass spectrometer resolution compared to standard database searches.
• The developed method facilitates the selection of optimal compound pairs for both molecular and fragment ion analysis, enhancing the accuracy of resolution determination.
• The experimental evaluation confirmed the utility of the proposed method for assessing the resolution of Fourier-transform mass spectrometers in gas analysis.