Ultra-Fast Retroactive Processing of Liquid-Chromatography High-Resolution Full-Scan Orbitrap Mass Spectrometry Data in Anti-Doping Screening of Human Urine

Lommen, A., Elaradi, A., Vonaparti, A., Blokland, M., Nielen, M. W., Saad, K. A., Abushreeda, W. M., Horvatovich, P., Al-Muraikhi, A. E., Al-Maadheed, M. & Georgakopoulos, C., 30-Oct-2019, In : Rapid Communications in Mass Spectrometry. 33, 20, p. 1578-1588 11 p.

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  • Ultra‐fast retroactive processing of liquid chromatography high‐resolution full‐scan Orbitrap mass spectrometry data

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  • 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

RATIONALE: Retroactive analysis of previous testing urine samples has become an important sports antidoping 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 local storage of massive volume of data possible.

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 seconds. 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 originated from a testing period that 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 LC/MS screening data files and created a new tool in antidoping laboratories' network.

Original languageEnglish
Pages (from-to)1578-1588
Number of pages11
JournalRapid Communications in Mass Spectrometry
Issue number20
Early online date25-Jun-2019
Publication statusPublished - 30-Oct-2019



ID: 86706117