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MassChemSite

Introduction

MassChemSite is a software dedicated to the structure elucidation of organic molecules produced in chemical reactions based on Mass Spectroscopy (MS) and Nuclear Magnetic Resonance (NMR). The proposed workflows for the software assisted structural elucidation covers in this version different fields of organic chemistry synthesis like Late Stage Funcionalization and Reaction Profiling.

The approach consist in the interpretation of Liquid Chromatography in tandem with Mass Spectroscopy (LC-MS) data in order to identify chromatographic peaks related to the compound of interest and the suggestions of chemical structures compatible with the MS data that can be submitted to 1H and/or 13C NMR predictions.

This software is dedicated to the analysis of the quantitative and qualitative information from a Mass Spectra processing and also to the prediction of NMR data.

The application scope of the software are both small molecules and peptides up to 5.000 in molecular weight.

References

[1] Enabling Efficient Late Stage Functionalization of Drug-Like Molecules with LC-MS and Reaction Driven Data Processing
Yao H, Liu Y, Tyagarajan S, Streckfuss E, Reibarkh M, Chen K, Zamora I, Fontaine F, Goracci L, Helmy R, Bateman KP, Krska SW
EurJOC., 2017, 47, pp 7122-7126