Collected mass spectrometry data on monoterpene indole alkaloids from natural product chemistry research.
Alexander E Fox RamosPierre Le PogamCharlotte Fox AlcoverElvis Otogo N'NangGaëla CauchieHazrina HazniKhalijah AwangDimitri BréardAntonio M EchavarrenMichel FrédérichThomas GaslondeMarion GirardotRaphaël GrougnetMariia S KirillovaMarina KritsanidaChristelle LémusAnne-Marie Le RayGuy LewinMarc LitaudonLengo MambuSylvie MichelFedor M MiloserdovMichael E MuratorePascal Richomme-PeniguelFanny RoussiLaurent EvannoErwan PouponPierre ChampyMehdi A BeniddirPublished in: Scientific data (2019)
This Data Descriptor announces the submission to public repositories of the monoterpene indole alkaloid database (MIADB), a cumulative collection of 172 tandem mass spectrometry (MS/MS) spectra from multiple research projects conducted in eight natural product chemistry laboratories since the 1960s. All data have been annotated and organized to promote reuse by the community. Being a unique collection of these complex natural products, these data can be used to guide the dereplication and targeting of new related monoterpene indole alkaloids within complex mixtures when applying computer-based approaches, such as molecular networking. Each spectrum has its own accession number from CCMSLIB00004679916 to CCMSLIB00004680087 on the GNPS. The MIADB is available for download from MetaboLights under the identifier: MTBLS142 ( https://www.ebi.ac.uk/metabolights/MTBLS142 ).
Keyphrases
- electronic health record
- tandem mass spectrometry
- mass spectrometry
- liquid chromatography
- high performance liquid chromatography
- big data
- ms ms
- healthcare
- mental health
- ultra high performance liquid chromatography
- high resolution
- simultaneous determination
- emergency department
- ionic liquid
- data analysis
- deep learning
- solid phase extraction
- adverse drug
- liquid chromatography tandem mass spectrometry
- capillary electrophoresis
- density functional theory
- drug induced