Adding open spectral data to MassBank and PubChem using open source tools to support non-targeted exposomics of mixtures
Anjana Elapavalore, Todor Kondić, Randolph R. Singh, Benjamin A. Shoemaker, Paul Thiessen, Jian Zhang, Evan Bolton, Emma Schymanski
Abstract
, MoNA, GNPS) for community benefit. Additionally, an automated deposition and annotation workflow was developed with PubChem to enable the display of all MassBank mass spectra in PubChem, which is rerun with each MassBank release. The new spectral records have already been used in several studies to increase the confidence in identification in non-target small molecule identification workflows applied to environmental and exposomics research.
Topics & Concepts
PubChemWorkflowIdentification (biology)CheminformaticsExposomeComputer scienceChemical spaceOpen sourceData scienceSoftwareComputational biologyBioinformaticsDatabaseBiologyDrug discoveryProgramming languageGeneticsBotanyHealth, Environment, Cognitive AgingMetabolomics and Mass Spectrometry StudiesNutritional Studies and Diet