LDB

LDB provides a curated library of 250 high-resolution LC-MS/MS (MS/MS) spectra to support identification and dereplication of lichen metabolites.

Key Features:

• Comprehensive Coverage: Contains spectral data for 250 lichen metabolites and addresses gaps in chemodiversity characterization compared with Thin Layer Chromatography (TLC).
• High-resolution MS/MS spectra: Spectra were acquired by LC-MS/MS with individual collision energy settings to capture fragmentation patterns.
• Integration with GNPS: Merged spectra are integrated with the Global Natural Product Social Molecular Networking (GNPS) platform to support molecular networking–based annotation and dereplication.
• Technical Validation: Validation analyses demonstrated detection of eleven unique molecules in lichen extracts that were previously unidentified by standard approaches.

Scientific Applications:

• Metabolomics research: Supports identification and characterization of lichen metabolites in untargeted and targeted LC-MS/MS studies.
• Chemical profiling: Enables chemical profiling of lichen species to inform taxonomic and chemodiversity studies.
• Discovery of novel metabolites: Facilitates dereplication and prioritization for isolation and reporting of previously unreported lichen compounds.

Methodology:

Lichen samples from the Siegfried Huneck collection (Berlin Garden and Botanical Museum) were analyzed by LC-MS/MS to generate individual collision energy spectra; raw spectra were submitted to MetaboLights (MTBLS999) and merged spectra were uploaded to GNPS under accessions CCMSLIB00004751209 to CCMSLIB00004751517.