Cargando…

MESSAR: Automated recommendation of metabolite substructures from tandem mass spectra

Despite the increasing importance of non-targeted metabolomics to answer various life science questions, extracting biochemically relevant information from metabolomics spectral data is still an incompletely solved problem. Most computational tools to identify tandem mass spectra focus on a limited...

Descripción completa

Detalles Bibliográficos
Autores principales:	Liu, Youzhong, Mrzic, Aida, Meysman, Pieter, De Vijlder, Thomas, Romijn, Edwin P., Valkenborg, Dirk, Bittremieux, Wout, Laukens, Kris
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Public Library of Science 2020
Materias:	Research Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6964822/ https://www.ncbi.nlm.nih.gov/pubmed/31945070 http://dx.doi.org/10.1371/journal.pone.0226770

Ejemplares similares

Grasping frequent subgraph mining for bioinformatics applications
por: Mrzic, Aida, et al.
Publicado: (2018)

A tutorial in small molecule identification via electrospray ionization‐mass spectrometry: The practical art of structural elucidation
por: De Vijlder, Thomas, et al.
Publicado: (2017)

Extremely fast and accurate open modification spectral library searching of high-resolution mass spectra using feature hashing and graphics processing units
por: Bittremieux, Wout, et al.
Publicado: (2019)

Detection of Enriched T Cell Epitope Specificity in Full T Cell Receptor Sequence Repertoires
por: Gielis, Sofie, et al.
Publicado: (2019)

Unravelling associations between unassigned mass spectrometry peaks with frequent itemset mining techniques
por: Vu, Trung Nghia, et al.
Publicado: (2014)

A primer to frequent itemset mining for bioinformatics
por: Naulaerts, Stefan, et al.
Publicado: (2015)

Four layer multi-omics reveals molecular responses to aneuploidy in Leishmania
por: Cuypers, Bart, et al.
Publicado: (2022)

Current challenges for unseen-epitope TCR interaction prediction and a new perspective derived from image classification
por: Moris, Pieter, et al.
Publicado: (2020)

Open Modification Searching of SARS-CoV-2–Human Protein Interaction Data Reveals Novel Viral Modification Sites
por: Adams, Charlotte, et al.
Publicado: (2022)

Using Expert Driven Machine Learning to Enhance Dynamic Metabolomics Data Analysis
por: Beirnaert, Charlie, et al.
Publicado: (2019)

A Compositional Model to Predict the Aggregated Isotope Distribution for Average DNA and RNA Oligonucleotides
por: Agten, Annelies, et al.
Publicado: (2021)

speaq 2.0: A complete workflow for high-throughput 1D NMR spectra processing and quantification
por: Beirnaert, Charlie, et al.
Publicado: (2018)

HyperSpec: Ultrafast Mass Spectra Clustering in Hyperdimensional Space
por: Xu, Weihong, et al.
Publicado: (2023)

A learned embedding for efficient joint analysis of millions of mass spectra
por: Bittremieux, Wout, et al.
Publicado: (2022)

MS2Analyzer: A Software for Small Molecule Substructure Annotations from Accurate Tandem Mass Spectra
por: Ma, Yan, et al.
Publicado: (2014)

Mining the human proteome for conserved mechanisms
por: Naulaerts, Stefan, et al.
Publicado: (2015)

Predicting compound-protein interaction using hierarchical graph convolutional networks
por: Bui-Thi, Danh, et al.
Publicado: (2022)

Infrared and Raman spectra of lignin substructures: Dibenzodioxocin
por: Bock, Peter, et al.
Publicado: (2020)

Mining the entire Protein DataBank for frequent spatially cohesive amino acid patterns
por: Meysman, Pieter, et al.
Publicado: (2015)

Structural Properties of Prokaryotic Promoter Regions Correlate with Functional Features
por: Meysman, Pieter, et al.
Publicado: (2014)

HLA-DRB1 Alleles Associated with Lower Leishmaniasis Susceptibility Share Common Amino Acid Polymorphisms and Epitope Binding Repertoires
por: de Vrij, Nicky, et al.
Publicado: (2021)

Practical Approaches for Mining Frequent Patterns in Molecular Datasets
por: Naulaerts, Stefan, et al.
Publicado: (2016)

Infrared and Raman spectra of lignin substructures: Coniferyl alcohol, abietin, and coniferyl aldehyde
por: Bock, Peter, et al.
Publicado: (2019)

Use of structural DNA properties for the prediction of transcription-factor binding sites in Escherichia coli
por: Meysman, Pieter, et al.
Publicado: (2011)

SIMILE enables alignment of tandem mass spectra with statistical significance
por: Treen, Daniel G. C., et al.
Publicado: (2022)

The Absence of C-5 DNA Methylation in Leishmania donovani Allows DNA Enrichment from Complex Samples
por: Cuypers, Bart, et al.
Publicado: (2020)

Multi-View Learning to Unravel the Different Levels Underlying Hepatitis B Vaccine Response
por: Affaticati, Fabio, et al.
Publicado: (2023)

Identification of metabolites from tandem mass spectra with a machine learning approach utilizing structural features
por: Li, Yuanyue, et al.
Publicado: (2020)

Quality assessment of peptide tandem mass spectra
por: Wu, Fang-Xiang, et al.
Publicado: (2008)

CFM-ID: a web server for annotation, spectrum prediction and metabolite identification from tandem mass spectra
por: Allen, Felicity, et al.
Publicado: (2014)

Determination of Vitamin D and Its Metabolites in Human Brain Using an Ultra-Pressure LC–Tandem Mass Spectra Method
por: Fu, Xueyan, et al.
Publicado: (2019)

Features-Based Deisotoping Method for Tandem Mass Spectra
por: Yuan, Zheng, et al.
Publicado: (2011)

Spectral probabilities of top-down tandem mass spectra
por: Liu, Xiaowen, et al.
Publicado: (2014)

ppx: Programmatic access to proteomics data repositories
por: Fondrie, William E, et al.
Publicado: (2021)

SIMPLE: Sparse Interaction Model over Peaks of moLEcules for fast, interpretable metabolite identification from tandem mass spectra
por: Nguyen, Dai Hai, et al.
Publicado: (2018)

Peptide de novo sequencing of mixture tandem mass spectra
por: Gorshkov, Vladimir, et al.
Publicado: (2016)

Decision tree supported substructure prediction of metabolites from GC-MS profiles
por: Hummel, Jan, et al.
Publicado: (2010)

Analysis of drug–endogenous human metabolite similarities in terms of their maximum common substructures
por: O’Hagan, Steve, et al.
Publicado: (2017)

Dereplication of microbial metabolites through database search of mass spectra
por: Mohimani, Hosein, et al.
Publicado: (2018)

An integrated workflow for robust alignment and simplified quantitative analysis of NMR spectrometry data
por: Vu, Trung N, et al.
Publicado: (2011)

Cannot write session to /tmp/vufind_sessions/sess_5ed1djuq5mpgch6f3l3ib6s1fr