A Molecular Fragment Database Generated through Simulated Sequential Single-Bond-Breaking

Area of Science:

• Computational Chemistry
• Cheminformatics
• Mass Spectrometry

Background:

• Accurate molecular structure elucidation is crucial in chemistry.
• Mass spectrometry is a powerful tool for molecular analysis.
• Generating and utilizing molecular fragment databases can aid structure determination.

Purpose of the Study:

• To introduce the Simulated Sequential Single-Bond-Breaking (3S2B) algorithm.
• To create a searchable molecular fragment database.
• To demonstrate the utility of this database in mass spectrometry applications.

Main Methods:

• The 3S2B algorithm simulates sequential single-bond cleavages to generate molecular fragments.
• A database of these fragments was constructed from a list of chemical structures.
• The database was applied to predict structures from mass values, evaluate spectra, and identify unknowns.

Main Results:

• A straightforward algorithm for generating molecular fragments was successfully implemented.
• A searchable database of molecular fragments was created.
• The database demonstrated utility in predicting molecular structures, assessing mass spectra quality, and identifying unknown compounds.

Conclusions:

• The 3S2B algorithm provides a novel method for generating molecular fragments.
• The resulting molecular fragment database is a valuable resource for mass spectrometry-based compound identification and structure elucidation.
• The developed algorithm and database offer potential for advancing chemical analysis.