XCMS-MRM and METLIN-MRM: a cloud library and public resource for targeted analysis of small molecules.
Xavier Domingo-AlmenaraJ Rafael Montenegro-BurkeJulijana IvanisevicAurelien ThomasJonathan SidibéTony TeavCarlos GuijasAries E AispornaDuane RinehartLinh HoangAnders NordströmMaría Gómez-RomeroLuke WhileyMatthew R LewisJeremy K NicholsonH Paul BentonGary E SiuzdakPublished in: Nature methods (2018)
We report XCMS-MRM and METLIN-MRM ( http://xcmsonline-mrm.scripps.edu/ and http://metlin.scripps.edu/ ), a cloud-based data-analysis platform and a public multiple-reaction monitoring (MRM) transition repository for small-molecule quantitative tandem mass spectrometry. This platform provides MRM transitions for more than 15,500 molecules and facilitates data sharing across different instruments and laboratories.
Keyphrases
- data analysis
- small molecule
- tandem mass spectrometry
- healthcare
- mental health
- high resolution
- liquid chromatography
- high throughput
- ultra high performance liquid chromatography
- simultaneous determination
- mass spectrometry
- emergency department
- gas chromatography
- social media
- big data
- artificial intelligence
- electronic health record
- patient reported outcomes