Project description:EPA ToxCast standards (n=4,519) were analyzed using a Thermo Fusion mass spectrometer. RP and HILIC data were collected in ESI (+) and (-) modes.
Project description:Metabolite standards were analyzed using a Thermo Fusion mass spectrometer. RP and HILIC data were collected in ESI (+) and (-) modes.
Project description:Large-scale high throughput metabolomic technologies are indispensable components of systems biology in terms of discovering and defining the metabolite parts of the system. However, the lack of a plant metabolite spectral library limited the metabolite identification of plant metabolomics study. Here we have created a plant metabolite spectral library using 544 authentic standards, which increased the efficiency of identification for untargeted metabolomic studies. The process of creating the spectral library was described and the mzVault library was deposited in the public repository for free download. Furthermore, based on the spectral library, we describe a process of creation of a pseudo-targeted method, which was applied to a proof-of-concept study of Ara-bidopsis leaf extracts. As authentic standards become available, more metabolite spectra can be easily incorporated into the spectral library to improve the mzVault package.
Project description:The Pyrrolizidine Alkaloid Spectral Library (PASL) contains 165 high-resolution tandem mass spectra (MS/MS) from 84 pyrrolizidine alkaloids (PAs) commercial or in-house synthesized standards, along with 18 additional PAs manually annotated in crude plant extracts. The spectra were collected at Wageningen Food Safety Research, part of Wageningen University and Research (The Netherlands), using an Orbitrap IQ-X tribrid mass spectrometer in ESI+ mode. The library contains all classes of PAs, including the 35 PAs regulated in the EU.
Project description:<p>Liquid chromatography-mass spectrometry (LC-MS)-based untargeted metabolomics studies require high-quality spectral libraries for reliable metabolite identification. We have constructed EMBL-MCF (European Molecular Biology Laboratory-Metabolomics Core Facility), an open LC-MS/MS spectral library that currently contains over 1600 fragmentation spectra from 435 authentic standards of endogenous metabolites and lipids. The unique features of the library include the presence of chromatographic profiles acquired with different LC-MS methods and coverage of different adduct ions. The library covers many biologically important metabolites with some unique metabolites and lipids as compared with other public libraries. The EMBL-MCF spectral library is created and shared using an in-house-developed web application at https://curatr.mcf.embl.de/. The library is freely available online and also integrated with other mass spectral repositories.</p>
Project description:Peptides of HCC cell lines and tumour tissues were fractionated by Hp-RP to eight fractions and repeated analysed three times by the LC-MS/MS detection system consisted of the EASY-nLC 1000 coupled to the Q-Exactive HF mass spectrometer using data dependent acquisition mode.