AntDAS-DDA: A New Platform for Data-Dependent Acquisition Mode-Based Untargeted Metabolomic Profiling Analysis with Advantage of Recognizing Insource Fragment Ions to Improve Compound Identification.
Sign Up to like & getrecommendations! Published in 2023 at "Analytical chemistry"
DOI: 10.1021/acs.analchem.2c01795
Abstract: Data-dependent acquisition (DDA) mode in ultra-high-performance liquid chromatography-high-resolution mass spectrometry (UHPLC-HRMS) can provide massive amounts of MS1 and MS/MS information of compounds in untargeted metabolomics and can thus facilitate compound identification greatly. In this work,… read more here.
Keywords: platform; identification; antdas dda; analysis ... See more keywords
MWFormer: Estimation of Molecular Weights from Electron Ionization Mass Spectra for Improved Library Searching.
Sign Up to like & getrecommendations! Published in 2024 at "Analytical chemistry"
DOI: 10.1021/acs.analchem.4c03781
Abstract: Molecular weight (MW) is a crucial property to improve the accuracy of multidimensional compound identification. In this study, we have developed MWFormer, a novel method that predicts MWs solely from spectra of electron ionization mass… read more here.
Keywords: compound identification; mwformer; ionization mass; electron ionization ... See more keywords
CSU-MS2: A Contrastive Learning Framework for Cross-Modal Compound Identification from MS/MS Spectra to Molecular Structures.
Sign Up to like & getrecommendations! Published in 2025 at "Analytical chemistry"
DOI: 10.1021/acs.analchem.5c01594
Abstract: Tandem mass spectrometry (MS/MS) is a cornerstone for compound identification in complex mixtures, but conventional spectral matching approaches face critical limitations due to limited library coverage and matching algorithms. To address this, we propose CSU-MS2… read more here.
Keywords: spectra molecular; compound identification; framework; csu ms2 ... See more keywords
A Practical Approach for Validation of Compound Identification in Comprehensive Two-Dimensional Gas Chromatography-Mass Spectrometry.
Sign Up to like & getrecommendations! Published in 2025 at "Analytical chemistry"
DOI: 10.1021/acs.analchem.5c04590
Abstract: A simple curve-fitting approach for the retention index (I) calculation without reference compound injection was established. This was applied to validate compound identification data in comprehensive two-dimensional gas chromatography coupled with mass spectrometry (GC ×… read more here.
Keywords: compound identification; approach; two dimensional; compound ... See more keywords
MetaboAnalystR 4.0: a unified LC-MS workflow for global metabolomics
Sign Up to like & getrecommendations! Published in 2024 at "Nature Communications"
DOI: 10.1038/s41467-024-48009-6
Abstract: The wide applications of liquid chromatography - mass spectrometry (LC-MS) in untargeted metabolomics demand an easy-to-use, comprehensive computational workflow to support efficient and reproducible data analysis. However, current tools were primarily developed to perform specific… read more here.
Keywords: unified workflow; compound identification; analysis; global metabolomics ... See more keywords
Revisiting Five Years of CASMI Contests with EPA Identification Tools
Sign Up to like & getrecommendations! Published in 2020 at "Metabolites"
DOI: 10.3390/metabo10060260
Abstract: Software applications for high resolution mass spectrometry (HRMS)-based non-targeted analysis (NTA) continue to enhance chemical identification capabilities. Given the variety of available applications, determining the most fit-for-purpose tools and workflows can be difficult. The Critical… read more here.
Keywords: identification tools; compound identification; hrms based; identification ... See more keywords
Comparative Analysis of Binary Similarity Measures for Compound Identification in Mass Spectrometry-Based Metabolomics
Sign Up to like & getrecommendations! Published in 2022 at "Metabolites"
DOI: 10.3390/metabo12080694
Abstract: Compound identification is a critical step in untargeted metabolomics. Its most important procedure is to calculate the similarity between experimental mass spectra and either predicted mass spectra or mass spectra in a mass spectral library.… read more here.
Keywords: similarity; mass spectra; compound identification; similarity measures ... See more keywords
A Novel Approach of Matching Mass-to-Charge Ratio for Compound Identification in Gas Chromatography-Mass Spectrometry.
Sign Up to like & getrecommendations! Published in 2019 at "Journal of AOAC International"
DOI: 10.5740/jaoacint.18-0261
Abstract: Background: Gas chromatography-mass spectrometry (GC-MS) is one of the most widely used analytical techniques for analyzing chemical or biological samples in many fields. One of the most important approaches for the identification of compound in… read more here.
Keywords: gas chromatography; compound identification; mass; chromatography mass ... See more keywords