Happy to announce the publication of our new tool - The GNPS Dashboard. We aim for it to make it dead simple to visualize/explore/share raw mass spec data from anywhere and everywhere. Read it here: rdcu.be/cCy7P Try it out here: gnps-lcms.ucsd.edu

Happy #LunarNewYear, Tritons! May the Year of the Tiger bring you good fortune and strength in the face of adversity 🐯

The National Metabolomics Data Repository (NMDR) at Metabolomics Workbench has just processed its 2,000th study! MS/NMR data/metadata on studies covering over 130 species. Browse/search/download at metabolomicsworkbench.org

We're very happy to be the 2000th follower for Metabolomics Workbench as they reach the epic milestone of having curated their 2000th metabolomics dataset!

A new set of NMDR browsing/searching/analysis tutorials has just been added to Metabolomics Workbench at metabolomicsworkbench.org/data/tutorials…

The #METLIN ion mobility library is growing in a variety of ways, partly due to Cayman Chemical contributions, as well as other efforts. The plan is to make a 30+K version of #METLIN ion mobility downloadable.

If you want to benefit from the distilled parts of all public metabolomics data to power your annotation efforts, checkout our new work here!

DHA is a great choice of molecule of the month (#lipid) for World Brain Day.

Continue your #MANA2022 Day 3 with an Instructional Workshop discussing Metabolomics Workbench and the National Metabolomics Data Repository hosted by Eoin Fahy! Open science and data sharing are key to expanding our knowledge and capabilities in metabolomics!

Searching untargeted LC-MS data on the Workbench This portal searches over 4.5 million m/z,retention time features from over 890 NMDR studies and over 1500 LC-MS analyses metabolomicsworkbench.org/data/search_un…

Did someone mention "reference spectrum" Nature Methods? #METLIN is doing its best, now w 880K molecular standards (each w reference MS/MS data at 4 different collision energies). As always, thank you Cayman Chemical & @AvantiLipids doi.org/10.1038/s41592… doi.org/10.1038/s41592…

metabolomicsworkbench.org//databases/ref… This molecular structure similarity network tool on the Workbench creates a network map from a list of metabolite names using various fingerprint/similarity methods to generate an interactive correlation map which includes biochemical classification.

Browse and search core structures associated with the RefMet classification system. For example, what are "Flavones", "Flavanols", "Flavonols" and "Flavanones" and what's the difference? metabolomicsworkbench.org/databases/refm…

An R script to standardize metabolite names to RefMet nomenclature. Convert a data frame column with metabolite names to RefMet names and associated metadata, using R. metabolomicsworkbench.org/databases/refm…

A MoTrPAC project containing a group of 113 MS datasets exploring endurance exercise training in rats has just been released today. doi.org/10.21228/M8V97D

The RefMet metabolite nomenclature harmonization resource now performs ion-adduct calculations to generate a list of m/z values. metabolomicsworkbench.org/databases/refm…

The National Metabolomics Data Repository (NMDR) at Metabolomics Workbench has just processed its 3,000th study! MS/NMR data/metadata/raw data on studies covering over 300 species. Browse/search/download at metabolomicsworkbench.org

This new web-based sterol drawing tool (metabolomicsworkbench.org/tools/structur…) contains a selection of 45 different cores (including bile acid amidates for amino acids) and numerous functional group options. Retrieve structures, systematic name, formula, exact mass, m/z values for ion adducts.

Raw data file inspection, searching and reuse Each NMDR study has links in the "Download data files" section to these resources. One can view TIC, MS1 and MS2 spectra, and search by neutral loss or product ion m/z without the need to download files.

RefMet molecule page layout now contains sections covering nomenclature, molecular descriptors,chemical/biochemical classification, distribution info for NMDR studies (including species and tissue plots), external identifiers to other databases and MS/NMR spectra of standards.