Sharing High-Quality LC-MS/MS Spectral Data of over 100 Emerging Chemical Risks in the Food Chain

doi:10.4121/720eea22-0dee-4ea0-b5d2-fbc7b45095c4.v1
The doi above is for this specific version of this dataset, which is currently the latest. Newer versions may be published in the future. For a link that will always point to the latest version, please use
doi: 10.4121/720eea22-0dee-4ea0-b5d2-fbc7b45095c4
Datacite citation style:
Padilla Gonzalez, Federico (2024): Sharing High-Quality LC-MS/MS Spectral Data of over 100 Emerging Chemical Risks in the Food Chain. Version 1. 4TU.ResearchData. dataset. https://doi.org/10.4121/720eea22-0dee-4ea0-b5d2-fbc7b45095c4.v1
Other citation styles (APA, Harvard, MLA, Vancouver, Chicago, IEEE) available at Datacite
Dataset

This dataset contains MS2 spectral data for 102 compounds identified as emerging chemical risks in the food chain by the European Food Safety Authority (EFSA) or classified as persistent, mobile, and toxic (PMT) compounds. The spectral data was collected at Wageningen Food Safety Research, part of Wageningen University and Research (The Netherlands), using an Orbitrap IQX instrument in positive ionization mode with a collision energy of 30. The pure standards were acquired as part of the project "Screening for emerging chemical risks in the food chain (SCREENER), EFSA (europa.eu)" and the dataset curation, refinement, and dissemination were funded by the Fair Data Fund 2023 grant (The FAIR Data Fund – 4TU.ResearchData). We are sharing the spectral data in .mgf and .msp formats, along with compounds’ metadata such as name, synonyms, retention times, molecular formulae, SMILES, InchIKeys and EFSA-sourced predicted toxicity and toxicological endpoints.

history
  • 2024-10-28 first online, published, posted
publisher
4TU.ResearchData
format
.msp, .mgf and .csv
funding
  • 4TU.ResearchData FAIR data fund
organizations
Wageningen Food Safety Research, Wageningen University and Research

DATA

files (4)