Ultra-fast retroactive processing of liquid chromatography high-resolution full-scan Orbitrap mass spectrometry data in anti-doping screening of human urine

Arjen Lommen, Abdurzag Elaradi, Ariadni Vonaparti, Marco Blokland, Michel W. Nielen, Khadija Ali Saad, Wadha Masoud Abushreeda, Peter Horvatovich, Amal Essa Al-Muraikhi, Mohammed Al-Maadheed, Costas Georgakopoulos*

*Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review

2 Citations (Scopus)

Abstract

Rationale: Retroactive analysis of previously tested urine samples has become an important sports anti-doping tool. Retroactive reprocessing of old data files acquired from a generic screening procedure can reveal detection of initially unknown substances, like illegal drugs and newly identified metabolites. Methods: To be able to efficiently search through hundreds to thousands of liquid chromatography high-resolution full-scan Orbitrap mass spectrometry data files of anti-doping samples, a combination of MetAlign and HR_MS_Search software has been developed. MetAlign reduced the data size ca 100-fold making possible local storage of a massive volume of data. Results: The newly developed HR_MS_Search module can search through the reduced data files for new compounds (mass or isotope pattern) defined by mass windows and retention time windows. A search for 33 analytes in 940 reduced data files lasted 10 s. The output of the automatic search was compared to the standard manual routine evaluation. The results of searching were evaluated in terms of false negatives and false positives. The newly banned b2-agonist higenamine and its metabolite coclaurine were successfully searched in reduced data files originating from a testing period for which these substances were not banned, as an example of retroactive analysis. Conclusions: The freeware MetAlign software and its automatic searching module HR_MS_Search facilitated the retroactive reprocessing of reduced full-scan high-resolution liquid chromatography/mass spectrometry screening data files and created a new tool in anti-doping laboratories' network.

Original languageEnglish
Pages (from-to)1578-1588
Number of pages11
JournalRapid Communications in Mass Spectrometry
Volume33
Issue number20
DOIs
Publication statusPublished - 30 Oct 2019

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Liquid chromatography
Mass spectrometry
Screening
Doping (additives)
Metabolites
Processing
Sports
Isotopes
Testing
Pharmaceutical Preparations

Cite this

Lommen, Arjen ; Elaradi, Abdurzag ; Vonaparti, Ariadni ; Blokland, Marco ; Nielen, Michel W. ; Saad, Khadija Ali ; Abushreeda, Wadha Masoud ; Horvatovich, Peter ; Al-Muraikhi, Amal Essa ; Al-Maadheed, Mohammed ; Georgakopoulos, Costas. / Ultra-fast retroactive processing of liquid chromatography high-resolution full-scan Orbitrap mass spectrometry data in anti-doping screening of human urine. In: Rapid Communications in Mass Spectrometry. 2019 ; Vol. 33, No. 20. pp. 1578-1588.
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abstract = "Rationale: Retroactive analysis of previously tested urine samples has become an important sports anti-doping tool. Retroactive reprocessing of old data files acquired from a generic screening procedure can reveal detection of initially unknown substances, like illegal drugs and newly identified metabolites. Methods: To be able to efficiently search through hundreds to thousands of liquid chromatography high-resolution full-scan Orbitrap mass spectrometry data files of anti-doping samples, a combination of MetAlign and HR_MS_Search software has been developed. MetAlign reduced the data size ca 100-fold making possible local storage of a massive volume of data. Results: The newly developed HR_MS_Search module can search through the reduced data files for new compounds (mass or isotope pattern) defined by mass windows and retention time windows. A search for 33 analytes in 940 reduced data files lasted 10 s. The output of the automatic search was compared to the standard manual routine evaluation. The results of searching were evaluated in terms of false negatives and false positives. The newly banned b2-agonist higenamine and its metabolite coclaurine were successfully searched in reduced data files originating from a testing period for which these substances were not banned, as an example of retroactive analysis. Conclusions: The freeware MetAlign software and its automatic searching module HR_MS_Search facilitated the retroactive reprocessing of reduced full-scan high-resolution liquid chromatography/mass spectrometry screening data files and created a new tool in anti-doping laboratories' network.",
author = "Arjen Lommen and Abdurzag Elaradi and Ariadni Vonaparti and Marco Blokland and Nielen, {Michel W.} and Saad, {Khadija Ali} and Abushreeda, {Wadha Masoud} and Peter Horvatovich and Al-Muraikhi, {Amal Essa} and Mohammed Al-Maadheed and Costas Georgakopoulos",
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Ultra-fast retroactive processing of liquid chromatography high-resolution full-scan Orbitrap mass spectrometry data in anti-doping screening of human urine. / Lommen, Arjen; Elaradi, Abdurzag; Vonaparti, Ariadni; Blokland, Marco; Nielen, Michel W.; Saad, Khadija Ali; Abushreeda, Wadha Masoud; Horvatovich, Peter; Al-Muraikhi, Amal Essa; Al-Maadheed, Mohammed; Georgakopoulos, Costas.

In: Rapid Communications in Mass Spectrometry, Vol. 33, No. 20, 30.10.2019, p. 1578-1588.

Research output: Contribution to journalArticleAcademicpeer-review

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AU - Lommen, Arjen

AU - Elaradi, Abdurzag

AU - Vonaparti, Ariadni

AU - Blokland, Marco

AU - Nielen, Michel W.

AU - Saad, Khadija Ali

AU - Abushreeda, Wadha Masoud

AU - Horvatovich, Peter

AU - Al-Muraikhi, Amal Essa

AU - Al-Maadheed, Mohammed

AU - Georgakopoulos, Costas

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Y1 - 2019/10/30

N2 - Rationale: Retroactive analysis of previously tested urine samples has become an important sports anti-doping tool. Retroactive reprocessing of old data files acquired from a generic screening procedure can reveal detection of initially unknown substances, like illegal drugs and newly identified metabolites. Methods: To be able to efficiently search through hundreds to thousands of liquid chromatography high-resolution full-scan Orbitrap mass spectrometry data files of anti-doping samples, a combination of MetAlign and HR_MS_Search software has been developed. MetAlign reduced the data size ca 100-fold making possible local storage of a massive volume of data. Results: The newly developed HR_MS_Search module can search through the reduced data files for new compounds (mass or isotope pattern) defined by mass windows and retention time windows. A search for 33 analytes in 940 reduced data files lasted 10 s. The output of the automatic search was compared to the standard manual routine evaluation. The results of searching were evaluated in terms of false negatives and false positives. The newly banned b2-agonist higenamine and its metabolite coclaurine were successfully searched in reduced data files originating from a testing period for which these substances were not banned, as an example of retroactive analysis. Conclusions: The freeware MetAlign software and its automatic searching module HR_MS_Search facilitated the retroactive reprocessing of reduced full-scan high-resolution liquid chromatography/mass spectrometry screening data files and created a new tool in anti-doping laboratories' network.

AB - Rationale: Retroactive analysis of previously tested urine samples has become an important sports anti-doping tool. Retroactive reprocessing of old data files acquired from a generic screening procedure can reveal detection of initially unknown substances, like illegal drugs and newly identified metabolites. Methods: To be able to efficiently search through hundreds to thousands of liquid chromatography high-resolution full-scan Orbitrap mass spectrometry data files of anti-doping samples, a combination of MetAlign and HR_MS_Search software has been developed. MetAlign reduced the data size ca 100-fold making possible local storage of a massive volume of data. Results: The newly developed HR_MS_Search module can search through the reduced data files for new compounds (mass or isotope pattern) defined by mass windows and retention time windows. A search for 33 analytes in 940 reduced data files lasted 10 s. The output of the automatic search was compared to the standard manual routine evaluation. The results of searching were evaluated in terms of false negatives and false positives. The newly banned b2-agonist higenamine and its metabolite coclaurine were successfully searched in reduced data files originating from a testing period for which these substances were not banned, as an example of retroactive analysis. Conclusions: The freeware MetAlign software and its automatic searching module HR_MS_Search facilitated the retroactive reprocessing of reduced full-scan high-resolution liquid chromatography/mass spectrometry screening data files and created a new tool in anti-doping laboratories' network.

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SP - 1578

EP - 1588

JO - Rapid Communications in Mass Spectrometry

JF - Rapid Communications in Mass Spectrometry

SN - 0951-4198

IS - 20

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