Results 31 to 40 of about 42,982 (161)

TidyMass an object-oriented reproducible analysis framework for LC–MS data

Nature Communications, 2022
Reproducibility, traceability, and transparency have been long-standing issues in metabolomics data analysis. Here, the authors present tidyMass, an R-based computational framework that allows designing traceable, shareable, and reproducible data ...
Xiaotao Shen, Hong Yan, Chuchu Wang, Peng Gao, Caroline H. Johnson, Michael P. Snyder   +5 more
doaj   +1 more source

Open access repository-scale propagated nearest neighbor suspect spectral library for untargeted metabolomics

Nature Communications, 2023
Despite the increasing availability of tandem mass spectrometry (MS/MS) community spectral libraries for untargeted metabolomics over the past decade, the majority of acquired MS/MS spectra remain uninterpreted. To further aid in interpreting unannotated
Wout Bittremieux, Nicole E. Avalon, Sydney P. Thomas, Sarvar A. Kakhkhorov, Alexander A. Aksenov, Paulo Wender P. Gomes, Christine M. Aceves, Andrés Mauricio Caraballo-Rodríguez, Julia M. Gauglitz, William H. Gerwick, Tao Huan, Alan K. Jarmusch, Rima F. Kaddurah-Daouk, Kyo Bin Kang, Hyun Woo Kim, Todor Kondić, Helena Mannochio-Russo, Michael J. Meehan, Alexey V. Melnik, Louis-Felix Nothias, Claire O’Donovan, Morgan Panitchpakdi, Daniel Petras, Robin Schmid, Emma L. Schymanski, Justin J. J. van der Hooft, Kelly C. Weldon, Heejung Yang, Shipei Xing, Jasmine Zemlin, Mingxun Wang, Pieter C. Dorrestein   +31 more
doaj   +1 more source

Automated Signal Processing Applied to Volatile-Based Inspection of Greenhouse Crops [PDF]

, 2010
Gas chromatograph–mass spectrometers (GC-MS) have been used and shown utility for volatile-based inspection of greenhouse crops. However, a widely recognized difficulty associated with GC-MS application is the large and complex data generated by this ...
Roel Jansen, van Henten, E.J., Bouwmeester, H.J., Eldert van Henten, Jansen, R.M.C., Hofstee, J.W., Harro Bouwmeester, Jan Willem Hofstee, Henten, E.J., van   +8 more
core   +1 more source

Using Out-of-Batch Reference Populations to Improve Untargeted Metabolomics for Screening Inborn Errors of Metabolism [PDF]

, 2020
Untargeted metabolomics is an emerging technology in the laboratory diagnosis of inborn errors of metabolism (IEM). Analysis of a large number of reference samples is crucial for correcting variations in metabolite concentrations that result from factors,
Robert Hofstra, Ans van der Ploeg, Henk Blom, Ramon Bonte, Edwin Jacobs, Marcel Reinders, Esmee Oussoren, Margreet Wagenmakers, George Ruijter, Serwet Demirdas, Michiel Bongaerts   +10 more
core   +1 more source

A Python-Based Pipeline for Preprocessing LC–MS Data for Untargeted Metabolomics Workflows

Metabolites, 2020
Preprocessing data in a reproducible and robust way is one of the current challenges in untargeted metabolomics workflows. Data curation in liquid chromatography–mass spectrometry (LC–MS) involves the removal of biologically non-relevant features ...
Gabriel Riquelme, Nicolás Zabalegui, Pablo Marchi, Christina M. Jones, María Eugenia Monge   +4 more
doaj   +1 more source

Characterization of Cabernet Sauvignon Wines by Untargeted HS-SPME GC-QTOF-MS

Molecules, 2022
Untargeted metabolomics approaches are emerging as powerful tools for the quality evaluation and authenticity of food and beverages and have been applied to wine science.
Alejandra Chávez-Márquez, Alfonso A. Gardea, Humberto González-Rios, Luz Vazquez-Moreno   +3 more
doaj   +1 more source

An LC-QToF MS based method for untargeted metabolomics of human fecal samples [PDF]

, 2020
Introduction: Consensus in sample preparation for untargeted human fecal metabolomics is lacking. Objectives: To obtain sample preparation with broad metabolite coverage for high-throughput LC–MS.
Landberg, Rikard,, Landberg, Rikard, Fristedt, Rikard,, Fristedt, Rikard, Brunius, Carl,, Cheng, Ken,, Brunius, Carl, Cheng, Ken   +7 more
core   +1 more source

Untargeted metabolomics analysis based on HFCS-induced colitis [PDF]

, 2023
Untargeted metabolomics ...
Mingxia Zhou (17040888)
core   +1 more source

METABOLÔMICA: DEFINIÇÕES, ESTADO-DA-ARTE E APLICAÇÕES REPRESENTATIVAS

Química Nova
Metabolomics is an emerging and promising omics approach used to understand biological mechanisms. By untargeted and targeted metabolomics analyses, metabolites are determined in biological samples (fluids, cells, tissues, etc.) by comparison of control ...
Gisele A. B. Canuto, José Luiz da Costa, Pedro L. R. da Cruz, Ana Rosa L. de Souza, Andréa T. Faccio, Aline Klassen, Karina T. Rodrigues, Marina F. M. Tavares   +7 more
doaj   +1 more source

Untargeted Metabolomic Analysis Combined With Multivariate Statistics Reveal Distinct Metabolic Changes in GPR40 Agonist-Treated Animals Related to Bile Acid Metabolism

Frontiers in Molecular Biosciences, 2021
Metabolomics has been increasingly applied to biomarker discovery, as untargeted metabolic profiling represents a powerful exploratory tool for identifying causal links between biomarkers and disease phenotypes.
Hannes Doerfler, Dana-Adriana Botesteanu, Stefan Blech, Ralf Laux   +3 more
doaj   +1 more source