Advanced analytical and informatic strategies for metabolite annotation in untargeted metabolomics
Liquid chromatography–mass spectrometry (LC–MS)-based untargeted metabolomics is
constantly challenged by large-scale and unambiguous metabolite annotation in complex …
constantly challenged by large-scale and unambiguous metabolite annotation in complex …
Recent advances in mass spectrometry-based computational metabolomics
The computational metabolomics field brings together computer scientists, bioinformaticians,
chemists, clinicians, and biologists to maximize the impact of metabolomics across a wide …
chemists, clinicians, and biologists to maximize the impact of metabolomics across a wide …
Metabolite annotation from knowns to unknowns through knowledge-guided multi-layer metabolic networking
Liquid chromatography-mass spectrometry (LC-MS) based untargeted metabolomics allows
to measure both known and unknown metabolites in the metabolome. However, unknown …
to measure both known and unknown metabolites in the metabolome. However, unknown …
Interpretable machine learning and reactomics assisted isotopically labeled FT-ICR-MS for exploring the reactivity and transformation of natural organic matter during …
D Dwinandha, M Elsamadony, R Gao… - Environmental …, 2023 - ACS Publications
Isotopically labeled FT-ICR-MS combined with multiple post-analyses, including
interpretable machine learning (IML) and a paired mass distance (PMD) network, was …
interpretable machine learning (IML) and a paired mass distance (PMD) network, was …
Metabolomics of early blight (Alternaria solani) susceptible tomato (Solanum lycopersicum) unfolds key biomarker metabolites and involved metabolic pathways
Tomato (Solanum lycopersicum) is among the most important commercial horticultural crops
worldwide. The crop quality and production is largely hampered due to the fungal pathogen …
worldwide. The crop quality and production is largely hampered due to the fungal pathogen …
Signed Distance Correlation (SiDCo): an online implementation of distance correlation and partial distance correlation for data-driven network analysis
F Monti, D Stewart, A Surendra, I Alecu… - …, 2023 - academic.oup.com
Motivation There is a need for easily accessible implementations that measure the strength
of both linear and non-linear relationships between metabolites in biological systems as an …
of both linear and non-linear relationships between metabolites in biological systems as an …
Decoding glycomics with a suite of methods for differential expression analysis
Glycomics, the comprehensive profiling of all glycan structures in samples, is rapidly
expanding to enable insights into physiology and disease mechanisms. However, glycan …
expanding to enable insights into physiology and disease mechanisms. However, glycan …
Molecular network strategy in multi-omics and mass spectrometry imaging
Human physiological activities and pathological changes arise from the coordinated
interactions of multiple molecules. Mass spectrometry (MS)-based multi-omics and MS …
interactions of multiple molecules. Mass spectrometry (MS)-based multi-omics and MS …
Inventa: A computational tool to discover structural novelty in natural extracts libraries
Collections of natural extracts hold potential for the discovery of novel natural products with
original modes of action. The prioritization of extracts from collections remains challenging …
original modes of action. The prioritization of extracts from collections remains challenging …
Tailored mass spectral data exploration using the specXplore interactive dashboard
K Mildau, H Ehlers, I Oesterle, M Pristner… - Analytical …, 2024 - ACS Publications
Untargeted metabolomics promises comprehensive characterization of small molecules in
biological samples. However, the field is hampered by low annotation rates and abstract …
biological samples. However, the field is hampered by low annotation rates and abstract …