Raw and Processed Data for Annotating DHA Metabolites Interfering with the Quantification of Emerging Perfluoroalkyl Ether Carboxylic Acids
Authors/Creators
- 1. State Environmental Protection Key Laboratory of Environmental Health Impact Assessment of Emerging Contaminants, School of Environmental Science and Engineering, Shanghai Jiao Tong University
- 2. Institut des Biomolécules Max Mousseron (IBMM), Pôle Chimie Balard Recherche, UMR 5247, Université de Montpellier, CNRS, ENSCM
- 3. Department of Analytical Chemistry, University of Valencia
Description
This dataset contains LC-HRMS DDA data supporting the study "Annotating DHA Metabolites Interfering with the Quantification of Emerging Perfluoroalkyl Ether Carboxylic Acids." The files included provide comprehensive raw and processed data for the characterization of an interferent affecting the quantification of perfluoroalkyl ether carboxylic acids.
The dataset is organized into the following folders:
- samples_rawdata: LC-HRMS MS² DDA raw data from two selected fish samples where the interferent was studied.
- mzmine_msms_results: MS² spectra extracted using MZmine after LC-MS feature detection from these fish samples.
- mnw_files: GNPS molecular networks built from the extracted MS² data from fish samples and in vitro PUFA oxidations from NEO-MSMS dataset (DOI:10.5281/zenodo.8345059).
- ms3: LC-HRMS MS³ DDA data acquired from an oxidized DHA ester sample treated with V70, following the protocol described by Elloumi et al. (DOI:10.5281/zenodo.8345059).
- standards_rawdata: LC-HRMS MS² DDA raw data from the injection of selected Neuroprostane standards from IBMM SLB team and Perfluoro-3,5,7,9-butaoxadecanoic acid (PFO4DA) standard synthesized in this work.
- hepoxilin_standards: LC-HRMS DDA data from Hepoxilin A3 and its hydrolyzed form standard injections.
Notes
This study was supported by the National Key Research and Development Program of China (2022YFC3105700) and National Natural Science Foundation of China (22322607, 22276124). JMG would like to express our gratitude to the National Research Agency, under the acronym TA-BOOm [ANR-20-CE44-0001], for funding and supporting molecular networking work, as well as to LabCom OxyBleu-MARI [ANR-22-LCV1-0007] and CNRS for the 80|Prime project [INSB-INC-80PRIME]. ASI acknowledges the JDC2022-049354-I grant funded by MCIN/AEI/10.13039/501100011033 and “European Union NextGenerationEU/PRTR”, and the CIGE/2022/107 research project from Generalitat Valenciana, Conselleria d'Educació, Cultura, Universitats i Ocupació. We gratefully acknowledge the Servei d’Informàtica of the Universitat de València for providing access to the LluisVives v2 HPC cluster and their technical support.
Files
PFO4DA_interferent_dataset.zip
Files
(270.9 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:67beb0a4ecac80e4e0f7e7adb3b7276c
|
270.9 MB | Preview Download |
Additional details
Funding
- Agence Nationale de la Recherche
- TA-BOOm - TREK-1 channel is Activated By Oxidized Omega-3 metabolites ANR-20-CE44-0001
- Agence Nationale de la Recherche
- OxyBleu-MARI-2 - Blue Oxylipins: identification and valorisation of unic bioactive compounds from Microalgae through the collaboration of Research and Industry ANR-22-LCV1-0007
- Agencia Estatal de Investigación
- JDC2022-049354-I
- Conselleria de Cultura, Educación y Ciencia, Generalitat Valenciana
- CIGE/2022/107
- National Natural Science Foundation of China
- 22322607
- National Natural Science Foundation of China
- 22276124