MS-Net: Multi-Similarity based network annotation for untargeted metabolomics: Webinar presentation

Mapping Chemical Space: MS-net: A Similarity Network Approach Guillaume Marti MetEx+ MetaboHUB Webinar - 14th November 2025 - G. Marti DEREPLICATION APPROACH IN LCMS Dereplication Level 5 Level 4 Level 3 Experimental MS/MS data match Identified Annotated In silico based match Spectral analog Standard based spectral data Level 2 Level 1 Spectral signature Hypothesis 5 10 60 15 10 most of annotation leverage on in silico based matching MetEx+ MetaboHUB Webinar - 14th November 2025 - G. Marti LANDSCAPE OF BIOCHEMICAL DATABASE CMNPD Mass spectral library ~150K MSnLIB t-SNE (Rdkit fingerprint) Biochemical catalogs >700K MetEx+ MetaboHUB Webinar - 14th November 2025 - G. Marti CHEMICAL SPACE COVERAGE OF MASS SPECTRAL LIBRARIES Carbohydrates Amino acids Alkaloids Fatty acids Polyketides Terpenoids Shikimates Spectral library Huge gaps filled by in silico based annotation MetEx+ MetaboHUB Webinar - 14th November 2025 - G. Marti IN SILICO BASED ANNOTATION 5 10 60 15 10 MSFinder Hydrogen rearrangement rules Fragmentation tree MS/MS Can we trust annotation scoring system ? Annotation re-ranking according to feature network? Rank 1st 100 Rank 1st 100 MetEx+ MetaboHUB Webinar - 14th November 2025 - G. Marti FEATURE NETWORK ? ESIESI+ Correlation (feature area/height) Tanimoto similarity Metabolic network Mass Spectral similarity (Molecular networking) MetEx+ MetaboHUB Webinar - 14th November 2025 - G. Marti CHEMICAL PROFILING OF CANNABIS FLOWER BY LC-MS ESIESI+ S. Duthen V. Soares M. Alignan R. Valentin CBD THC Does CBD/THC ratio impact the whole metabolome ? à LC-MS profiling of three cultivars àRP gradient of 20 minutes àMS/MS of 4 most intense ions/scan àBlk/QC every 3 injections -THC+++ -THC/CBD -CBD+++ 6 x 3 biphasic extraction Type I Type II Type III MetEx+ MetaboHUB Webinar - 14th November 2025 - G. Marti MS-NET WORKFLOW: 1) DATA INPUT ESIESI+ 1100 m/z x RT 1400 m/z x RT Putative chemical space Cannabis Cannabaceae cannabinoids 1st 100 MetEx+ MetaboHUB Webinar - 14th November 2025 - G. Marti MS-NET WORKFLOW: 2) DATA FILTERING D. constrain MSS network Cosine score > 0.7 Delta RT between tow nodes XLogP filter Mass Spectral Similarity network MetEx+ MetaboHUB Webinar - 14th November 2025 - G. Marti THANK YOU!! Thank You!! S. Duthen V. Soares M. Alignan R. Valentin MS-Net issue birthday!!