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CycloBranch 2: Molecular Formula Annotations Applied to imzML Data Sets in Bimodal Fusion and LC-MS Data Files

Cite this: Anal. Chem. 2020, 92, 10, 6844–6849
Publication Date (Web):April 27, 2020
https://doi.org/10.1021/acs.analchem.0c00170
Copyright © 2020 American Chemical Society
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    Abstract

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    Natural product chemistry, microbiology, and food, human, and plant metabolomics represent a few sources of complex metabolomics data generated by mass spectrometry. Among the medley of software tools used to handle these data sets, no universal tool can qualitatively, quantitatively, or statistically address major biological questions or tasks. CycloBranch 2, an open and platform-free software, at least now provides the de novo generation of molecular formulas of unknown compounds in both liquid chromatography/mass spectrometry and mass spectrometry imaging datafiles. For imaging files, this database-free approach was documented in the bimodal image fusion and characterization of three small molecules, including metallophores. The fine isotope ratio data filtering step distinguished 34S/13C2 and 41K/13C2 features. The standalone software package is implemented in C++ and can be downloaded from https://ms.biomed.cas.cz/cyclobranch/ and used under GNU General Public License.

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    The Supporting Information is available free of charge at https://pubs.acs.org/doi/10.1021/acs.analchem.0c00170.

    • Figures and tables (PDF)

    • Video S1: Compound dereplication from an MSI data set. The video sequence has been edited to show the siderophore matches against a user-defined library. (MPG)

    • Video S2. Molecular formula annotation of an MSI data set (untargeted approach). The video sequence has been edited to show the molecular formula generation of TAFC. (MPG)

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