DropMS: Petroleomics Data Treatment Based in Web Server for High-Resolution Mass Spectrometry

Journal of the American Society for Mass Spectrometry
Thalles R RosaPaulo R Filgueiras

Abstract

We have built an online tool with a user-friendly and browser-based interface to facilitate the processing of high resolution and precision oil mass spectrometry data. DropMS does not require software installations. Mass spectra are sent and processed by the server using various algorithms reported in the literature, such as S/N ratio filters, recalibrations, chemical formula assimilations, and data visualization using graphs and diagrams popularly known in mass spectrometry as Van Krevelen and Kendrick diagrams and DBE vs C#. To validate the algorithms used and the processing results, the same mass spectrum of a typical Brazilian oil sample was analyzed by ESI(+)-FT-ICR/MS and processed using Sierra Analytics DropMS and Composer to obtain good agreement between the heteroatomic classes found and the number of compounds assigned. The MS has chemical information spread over the entire spectrum. The PLS multivariate regression has the main objective of decomposing the most important information into latent variables in order to quantify the most evaluated properties. Finally, 12 processed petroleum FT-ICR MS spectra were used for a partial least-squares regression with seven latent variables for R2 = 0.971 and RMSEC of 0.997 for ...Continue Reading

References

Jan 21, 2004·Accounts of Chemical Research·Alan G Marshall, Ryan P Rodgers
Oct 7, 2008·Proceedings of the National Academy of Sciences of the United States of America·Alan G Marshall, Ryan P Rodgers
May 15, 2010·Analytical Chemistry·Martin StrohalmVladimír Havlícek
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Jan 8, 2017·Rapid Communications in Mass Spectrometry : RCM·William KewDušan Uhrín
Oct 27, 2018·Rapid Communications in Mass Spectrometry : RCM·Tim LeefmannBoris P Koch

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Citations

Apr 28, 2021·Journal of the American Society for Mass Spectrometry·Ezra KitsonNicholle G A Bell
May 13, 2021·Metabolomics : Official Journal of the Metabolomic Society·Biswapriya B Misra

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