Ultra‐fast retroactive processing by MetAlign of liquid chromatography/high‐resolution full‐scan Orbitrap mass spectrometry data in WADA Human Urine Sample Monitoring Program
Rationale
The World Antidoping Agency (WADA) Monitoring program concentrates analytical data from the WADA Accredited Laboratories for substances which are not prohibited but whose potential misuse must be known. The WADA List of Monitoring substances is updated annually, where substances may be removed, introduced or transferred to the Prohibited List, depending on the prevalence of their use. Retroactive processing of old sample datafiles has the potential to create information for the prevalence of use of candidate substances for the Monitoring List in previous years. MetAlign is a freeware software with functionality to reduce the size of liquid chromatography (LC)/high-resolution (HR) full-scan (FS) mass spectrometry (MS) datafiles and to perform a fast search for the presence of substances in thousands of reduced datafiles.
Methods
Validation was performed to the search procedure of MetAlign applied to Anti-Doping Lab Qatar (ADLQ)-screened LC/HR-FS-MS reduced datafiles originated from antidoping samples for tramadol (TRA), ecdysterone (ECDY) and the ECDY metabolite 14-desoxyecdysterone (DESECDY) of the WADA Monitoring List. Searching parameters were related to combinations of accurate masses and retention times (RTs).
Results
MetAlign search validation criteria were based on the creation of correct identifications, false positives (FPs) and false negatives (FNs). The search for TRA in 7410 ADLQ routine LC/HR-FS-MS datafiles from the years 2017 to 2020 revealed no false identification (FPs and FNs) compared with the ADLQ WADA reports. ECDY and DESECDY were detected by MetAlign search in approximately 5% of the same cohort of antidoping samples.
Conclusions
MetAlign is a powerful tool for the fast retroactive processing of old reduced datafiles collected in screening by LC/HR-FS-MS to reveal the prevalence of use of antidoping substances. The current study proposed the validation scheme of the MetAlign search procedure, to be implemented per individual substance in the WADA Monitoring program, for the elimination of FNs and FPs.
Other Information
Published in: Rapid Communications in Mass Spectrometry
License: http://creativecommons.org/licenses/by-nc-nd/4.0/
See article on publisher's website: http://dx.doi.org/10.1002/rcm.9141
Funding
Qatar National Research Fund (NPRP 7-696-3–188), Antidoping Screening Analysis in Animal Sports by Quantitative Structure Retention Relationships and Mass Spectrometry Libraries.
Dutch Ministry of Agriculture, Nature and Food Quality (1257322801, 1287368201 and 1267333701).
History
Language
- English
Publisher
WileyPublication Year
- 2021
License statement
This Item is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.Institution affiliated with
- Anti-Doping Laboratory Qatar