Ultra-fast retroactive processing by MetAlign of liquid chromatography/high-resolution full-scan Orbitrap mass spectrometry data in WADA Human Urine Sample Monitoring Program.
Safa KhelifiKhadija SaadAriadni VonapartiSouhila MahieddineSofia SalamaAmal SalehMaryam Al-MohannadiHussain Al-ThaibanArjen LommenPeter L HorvatovichAlka BeotraWadha AbushareedaMohammed Al MaadheedCostas GeorgakopoulosPublished in: Rapid communications in mass spectrometry : RCM (2021)
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.
Keyphrases
- mass spectrometry
- liquid chromatography
- high resolution
- high resolution mass spectrometry
- tandem mass spectrometry
- gas chromatography
- high performance liquid chromatography
- ultra high performance liquid chromatography
- simultaneous determination
- quality improvement
- capillary electrophoresis
- computed tomography
- endothelial cells
- solid phase extraction
- drinking water
- electronic health record
- single cell
- genome wide
- risk factors
- minimally invasive
- induced pluripotent stem cells
- multiple sclerosis
- machine learning
- ms ms