NOMspectra: An Open-Source Python Package for Processing High Resolution Mass Spectrometry Data on Natural Organic Matter
Alexander Volikov, Gleb D. Rukhovich, Irina V. Perminova
Abstract
The present study introduces NOMspectra, a Python package for processing high resolution mass spectrometry data on complex systems of natural organic matter (NOM). NOM is characterized by multicomponent composition reflected as thousands of signals producing very complex patterns in high resolution mass spectra. This complexity sets special demands on the methods of data processing used for analysis. The developed NOMspectra package offers a comprehensive workflow for processing, analyzing, and visualizing information-rich mass spectra of NOM and HS including algorithms for filtering spectra, recalibrating, and assigning elemental compositions to molecular ions. Additionally, the package includes functions for calculating various molecular descriptors and methods for data visualization. A graphical user interface (GUI) has been developed to make a user-friendly interface for the proposed package.