MASSFORM: a computer program for the assignment of elemental compositions to high resolution mass spectral data

Area of Science:

• Analytical Chemistry
• Computational Chemistry

Background:

• High-resolution mass spectrometry generates complex data requiring sophisticated analysis.
• Accurate determination of empirical formulas is crucial for identifying unknown compounds.

Purpose of the Study:

• To introduce MASSFORM, a computer program for calculating empirical formulas from mass spectrometry data.
• To present a novel classification mechanism for generated empirical formulas.
• To demonstrate the program's utility in analyzing complex mixtures for environmental studies.

Main Methods:

• Development of a computer program (MASSFORM) to process high-resolution mass spectrometry data.
• Implementation of a novel algorithm for classifying empirical formulas.
• Application of the program to aid in the analysis of complex mixtures.

Main Results:

• MASSFORM calculates all possible empirical formulas for accurately measured masses.
• The classification mechanism enables efficient analysis of complex mixtures.
• The program significantly reduces analysis time compared to other methods.

Conclusions:

• MASSFORM provides a powerful tool for empirical formula determination in mass spectrometry.
• The program's efficiency makes it valuable for environmental research and complex mixture analysis.