Protocol for community-created public MS/MS reference spectra within the Global Natural Products Social Molecular Networking infrastructure.
Fernando VargasKelly C WeldonNicole SikoraMingxun WangZheng ZhangEmily C GentryMorgan W PanitchpakdiAndrés Mauricio Caraballo-RodriguezPieter C DorresteinAlan K JarmuschPublished in: Rapid communications in mass spectrometry : RCM (2020)
MSMS-Chooser enables rapid data acquisition, data analysis (selection of MS/MS spectra), and a formatted table for inspection and upload to GNPS. Open file-format data (.mzML or.mzXML) from most mass spectrometry platforms containing MS/MS spectra can be processed using MSMS-Chooser. MSMS-Chooser democratizes the creation of MS/MS reference spectra in GNPS which will improve annotation and strengthen the tools which use the annotation information.
Keyphrases
- ms ms
- data analysis
- density functional theory
- healthcare
- mass spectrometry
- liquid chromatography tandem mass spectrometry
- mental health
- electronic health record
- high performance liquid chromatography
- minimally invasive
- high resolution
- liquid chromatography
- machine learning
- ultra high performance liquid chromatography
- molecular dynamics
- deep learning
- loop mediated isothermal amplification
- sensitive detection