Biology subjects

Esposito-Nothias, M.

Publications and source records attributed to Esposito-Nothias, M..

2 recordsLinked to original sources

bioRxiv2020

Chemically-informed Analyses of Metabolomics Mass Spectrometry Data with Qemistree

Untargeted mass spectrometry is employed to detect small molecules in complex biospecimens, generating data that are difficult to interpret. We developed Qemistree, a data exploration strategy based on hierarchical organization of molecular fingerprints predicted from fragmentation spectra, represented in the context of sample metadata and chemical ontologies. By expressing molecular relationships as a tree, we can apply ecological tools, designed around the relatedness of DNA sequences, to study chemical composition.

bioinformatics↗

bioRxiv2019

Feature-based Molecular Networking in the GNPS Analysis Environment

Molecular networking has become a key method used to visualize and annotate the chemical space in non-targeted mass spectrometry-based experiments. However, distinguishing isomeric compounds and quantitative interpretation are currently limited. Therefore, we created Feature-based Molecular Networking (FBMN) as a new analysis method in the Global Natural Products Social Molecular Networking (GNPS) infrastructure. FBMN leverages feature detection and alignment tools to enhance quantitative analyses and isomer distinction, including from ion-mobility spectrometry experiments, in molecular networks.

bioinformatics↗