Cargando…

Multi-Task Neural Networks and Molecular Fingerprints to Enhance Compound Identification from LC-MS/MS Data

Mass spectrometry (MS) is widely used for the identification of chemical compounds by matching the experimentally acquired mass spectrum against a database of reference spectra. However, this approach suffers from a limited coverage of the existing databases causing a failure in the identification o...

Descripción completa

Detalles Bibliográficos
Autores principales:	Consonni, Viviana, Gosetti, Fabio, Termopoli, Veronica, Todeschini, Roberto, Valsecchi, Cecile, Ballabio, Davide
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2022
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9502453/ https://www.ncbi.nlm.nih.gov/pubmed/36144564 http://dx.doi.org/10.3390/molecules27185827

Ejemplares similares

From the Streets to the Judicial Evidence: Determination of Traditional Illicit Substances in Drug Seizures by a Rapid and Sensitive UHPLC-MS/MS-Based Platform
por: Gosetti, Fabio, et al.
Publicado: (2022)

Parsimonious Optimization of Multitask Neural Network Hyperparameters
por: Valsecchi, Cecile, et al.
Publicado: (2021)

MS-Based Analytical Techniques: Advances in Spray-Based Methods and EI-LC-MS Applications
por: Bianchi, Federica, et al.
Publicado: (2018)

LC-MS-Based Metabolic Fingerprinting of Aqueous Humor
por: Pietrowska, Karolina, et al.
Publicado: (2017)

Employing fingerprinting of medicinal plants by means of LC-MS and machine learning for species identification task
por: Kharyuk, Pavel, et al.
Publicado: (2018)

Author Correction: Employing fingerprinting of medicinal plants by means of LC-MS and machine learning for species identification task
por: Kharyuk, Pavel, et al.
Publicado: (2020)

Consensus versus Individual QSARs in Classification: Comparison on a Large-Scale Case Study
por: Valsecchi, Cecile, et al.
Publicado: (2020)

Predictive Multi Experiment Approach for the Determination of Conjugated Phenolic Compounds in Vegetal Matrices by Means of LC-MS/MS
por: Oliva, Eleonora, et al.
Publicado: (2022)

Software Tools and Approaches for Compound Identification of LC-MS/MS Data in Metabolomics
por: Blaženović, Ivana, et al.
Publicado: (2018)

LC–MS/MS Analysis of Choline Compounds in Japanese-Cultivated Vegetables and Fruits
por: Wang, Wenhao, et al.
Publicado: (2020)

LC, MS(n) and LC–MS/MS studies for the characterization of degradation products of amlodipine
por: Tiwari, Ravi N., et al.
Publicado: (2015)

LC/MS/MS data analysis of the human uterine smooth muscle S-nitrosoproteome fingerprint in pregnancy, labor, and preterm labor
por: Ulrich, Craig C., et al.
Publicado: (2015)

Advances in MS-Based Analytical Methods: Innovations and Future Trends
por: Bianchi, Federica, et al.
Publicado: (2018)

Fecal metabolite analysis of Japanese macaques in Yakushima by LC-MS/MS and LC-QTOF-MS
por: TSUCHIDA, Sayaka, et al.
Publicado: (2021)

Heroin-Related Compounds and Metabolic Ratios in Postmortem Samples Using LC–MS-MS
por: Jakobsson, Gerd, et al.
Publicado: (2020)

Defining a novel k-nearest neighbours approach to assess the applicability domain of a QSAR model for reliable predictions
por: Sahigara, Faizan, et al.
Publicado: (2013)

Mixtures, metabolites, ionic liquids: a new measure to evaluate similarity between complex chemical systems
por: Mauri, Andrea, et al.
Publicado: (2016)

Detection and Risk Assessments of Multi-Pesticides in Traditional Chinese Medicine Chuanxiong Rhizoma by LC/MS-MS and GC/MS-MS
por: Zhang, Delin, et al.
Publicado: (2022)

Volumetric Absorptive Microsampling (VAMS) for Targeted LC-MS/MS Determination of Tryptophan-Related Biomarkers
por: Protti, Michele, et al.
Publicado: (2022)

Largazole Pharmacokinetics in Rats by LC-MS/MS
por: Yu, Mingming, et al.
Publicado: (2014)

Application of LC–MS/MS in the Mycotoxins Studies
por: Gámiz-Gracia, Laura, et al.
Publicado: (2020)

Determination of Carbonyl Compounds in Different Work Environments: Comparison between LC-UV/DAD and LC–MS/MS Detection Methods
por: Castellani, Federica, et al.
Publicado: (2022)

Comparison of Flow Injection-MS/MS and LC-MS/MS for the Determination of Ochratoxin A
por: Zhang, Kai
Publicado: (2021)

LC-MS/MS Screening of Phenolic Compounds in Wild and Cultivated Grapes Vitis amurensis Rupr.
por: Razgonova, Mayya, et al.
Publicado: (2021)

MUSCLE: automated multi-objective evolutionary optimization of targeted LC-MS/MS analysis
por: Bradbury, James, et al.
Publicado: (2015)

A multi-analyte LC-MS/MS method for screening and quantification of nitrosamines in sartans
por: Chang, Shu-Han, et al.
Publicado: (2020)

LC and LC–MS/MS studies for the identification and characterization of degradation products of acebutolol
por: Rakibe, Uday, et al.
Publicado: (2018)

Direct Coupling of Bio-SPME to Liquid Electron Ionization-MS/MS via a Modified Microfluidic Open Interface
por: Rocío-Bautista, Priscilla, et al.
Publicado: (2020)

Comparative metabolic fingerprinting of Gentiana rhodantha from different geographical origins using LC-UV-MS/MS and multivariate statistical analysis
por: Pan, Yu, et al.
Publicado: (2015)

Evaluation of LC-MS and LC×LC-MS in analysis of zebrafish embryo samples for comprehensive lipid profiling
por: Xu, Mengmeng, et al.
Publicado: (2020)

Integrated LC-MS/MS system for plant metabolomics
por: Sawada, Yuji, et al.
Publicado: (2013)

Determination of Nine Fentanyl Drugs in Hair Samples by GC-MS/MS and LC-MS/MS
por: Wei, Qi, et al.
Publicado: (2022)

Determination of 355 Pesticides in Lemon and Lemon Juice by LC-MS/MS and GC-MS/MS
por: Aslantas, Sule, et al.
Publicado: (2023)

A High-Resolution LC-MS-Based Secondary Metabolite Fingerprint Database of Marine Bacteria
por: Lu, Liang, et al.
Publicado: (2014)

Development and validation of an LC-MS/MS method for determination of compound K in human plasma and clinical application
por: Kim, Jung Soo, et al.
Publicado: (2013)

LC-MS/MS Based Volatile Organic Compound Biomarkers Analysis for Early Detection of Lung Cancer
por: Sani, Shuaibu Nazifi, et al.
Publicado: (2023)

Pigments’ analysis of Citrus juicing making by‐products by LC‐MS/MS and LC‐DAD
por: Myrtsi, Eleni D., et al.
Publicado: (2022)

Fast and high-throughput LC-MS characterization, and peptide mapping of engineered AAV capsids using LC-MS/MS
por: Lam, Anh K., et al.
Publicado: (2022)

Development of an Improved Method of Sample Extraction and Quantitation of Multi-Mycotoxin in Feed by LC-MS/MS
por: Nakhjavan, Bahar, et al.
Publicado: (2020)

Development of a multi-mycotoxin LC-MS/MS method for the determination of biomarkers in pig urine
por: Tkaczyk, Agnieszka, et al.
Publicado: (2021)

Cannot write session to /tmp/vufind_sessions/sess_vg3bfvdnirprjldk2rit31rhg8