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KairosMS : a new solution for the processing of hyphenated ultrahigh resolution mass spectrometry data
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Gavard, Remy, Jones, Hugh E., Palacio Lozano, Diana Catalina, Thomas, Mary Joanna, Rossell, David, Spencer, Simon E.F. and Barrow, Mark P. (2020) KairosMS : a new solution for the processing of hyphenated ultrahigh resolution mass spectrometry data. Analytical Chemistry, 92 (5). pp. 3775-3786. doi:10.1021/acs.analchem.9b05113 ISSN 0003-2700.
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WRAP-kairosMS-new-solution-processing-hyphenated-ultrahigh-resolution-mass-spectrometry-data-Barrow-2020.pdf - Accepted Version - Requires a PDF viewer. Download (4Mb) | Preview |
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WRAP-kairosMS-supplementary-material-Barrow-2020.pdf - Supplemental Material - Requires a PDF viewer. Download (1134Kb) | Preview |
Official URL: http://dx.doi.org/10.1021/acs.analchem.9b05113
Abstract
The use of hyphenated Fourier transform mass spectrometry (FTMS) methods affords additional information about complex chemical mixtures. Co-eluted components can be resolved thanks to the ultra-high resolving power, which also allows extracted ion chromatograms (EICs) to be used for the observation of isomers. As such datasets can be large and data analyses laborious, improved tools are needed for data analyses and extraction of key information. The typical work-flow for this type of data is based upon manually dividing the total ions chromatogram (TIC) into several windows of usually equal retention time, averaging the signal of each window to create a single mass spectrum, extracting a peak list, performing the compositional assignments, visualizing the results, and repeating the process for each window. By removing the need to manually divide a data set into many time windows and analyze each one, a time-consuming work-flow has been significantly simplified. An environmental sample from the oil sands region of Alberta, Canada, and dissolved organic matter samples from the Suwannee River Fulvic Acid (SRFA) and marine waters (Marine DOM) were used as a test-bed for the new method. A complete solution named KairosMS, was developed in the R language utilizing the Tidyverse packages and Shiny for the user interface. KairosMS imports raw data from common file types, processes it and exports a mass list for compositional assignments. KairosMS then incorporate those assignments for analysis and visualization. The present method increases the computational speed while reducing the manual work of the analysis when compared to other current methods. The algorithm subsequently incorporates the assignments into the processed data set, generating a series of interactive plots, EICs for individual components or entire compound classes, and can export raw data or graphics for off-line use. Using the example of petroleum related data, it is then visualized according to heteroatom class, carbon number, double bond equivalents (DBE), and retention time. The algorithm also gives the ability to screen for isomeric contributions and to follow homologous series or compound classes, instead of individual components, as a function of time.
Item Type: | Journal Article | ||||||||||||||||||||||||||||||
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Subjects: | Q Science > QD Chemistry | ||||||||||||||||||||||||||||||
Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry | ||||||||||||||||||||||||||||||
Library of Congress Subject Headings (LCSH): | Fourier transform nuclear magnetic resonance spectroscopy , Ion exchange chromatography | ||||||||||||||||||||||||||||||
Journal or Publication Title: | Analytical Chemistry | ||||||||||||||||||||||||||||||
Publisher: | American Chemical Society | ||||||||||||||||||||||||||||||
ISSN: | 0003-2700 | ||||||||||||||||||||||||||||||
Official Date: | 3 March 2020 | ||||||||||||||||||||||||||||||
Dates: |
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Volume: | 92 | ||||||||||||||||||||||||||||||
Number: | 5 | ||||||||||||||||||||||||||||||
Page Range: | pp. 3775-3786 | ||||||||||||||||||||||||||||||
DOI: | 10.1021/acs.analchem.9b05113 | ||||||||||||||||||||||||||||||
Status: | Peer Reviewed | ||||||||||||||||||||||||||||||
Publication Status: | Published | ||||||||||||||||||||||||||||||
Reuse Statement (publisher, data, author rights): | This document is the Accepted Manuscript version of a Published Work that appeared in final form in Analytical Chemistry, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://pubs.acs.org/doi/abs/10.1021/acs.analchem.9b05113 | ||||||||||||||||||||||||||||||
Access rights to Published version: | Open Access (Creative Commons) | ||||||||||||||||||||||||||||||
Date of first compliant deposit: | 11 February 2020 | ||||||||||||||||||||||||||||||
Date of first compliant Open Access: | 28 January 2021 | ||||||||||||||||||||||||||||||
RIOXX Funder/Project Grant: |
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