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Measured mass to stoichoimetric formula through exhaustive search

Published online by Cambridge University Press:  12 October 2020

François-Régis Orthous-Daunay ,
Roland Thissen  and
Véronique Vuitton Open the ORCID record for Véronique Vuitton [Opens in a new window]
François-Régis Orthous-Daunay
Affiliation:
Institut de Planétologie et d’Astrophysique de Grenoble, Univ. Grenoble Alpes, CNRS, CS 40700, 38058 Grenoble Cédex 9, France email: [email protected]
Roland Thissen
Affiliation:
Laboratoire de Chimie Physique, CNRS, Univ. Paris Sud, Université Paris-Saclay, 91405, Orsay, France
Véronique Vuitton
Affiliation:
Institut de Planétologie et d’Astrophysique de Grenoble, Univ. Grenoble Alpes, CNRS, CS 40700, 38058 Grenoble Cédex 9, France email: [email protected]
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Abstract

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Electrospray ionisation has revolutionised mass spectrometry. Coupled to high mass resolution, it provides the stoichiometric formula of a lot of molecules in a mixture. The link between the mass spectrometry data and the chemical description relies on an interpretation of the measured masses. We present here the tools and tricks developed to exploit Orbitrap mass spectra. This piece of work focuses on the numerical method to assign a molecular formula to a measured mass. The problem is restrained to the solving of the Diophantine equation where the constant coefficients are stoichiometric groups. Peculiar case of a set of convenient groups is given with the chemical constraints it brings to the problem.

Keywords

astrochemistrymolecular processesmethods: data analysis
Type
Contributed Papers
Information
Proceedings of the International Astronomical Union , Volume 15 , Symposium S350: Laboratory Astrophysics: From Observations to Interpretation , April 2019 , pp. 193 - 199
Copyright
© International Astronomical Union 2020

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