The Metabolomics Workbench at @UCSanDiego, funded by the @NIH_CommonFund | The National Metabolomics Data Repository (NMDR) and resource for metabolomics.
La Jolla, CA
- Tweets 602
- Following 191
- Followers 2,413
- Likes 135
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.
4
15
1,299
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.
2
4
585
This new web-based sterol drawing tool (metabolomicsworkbench.org/to…) 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.
19
48
6,888
The National Metabolomics Data Repository (NMDR) at @MetabolomicsWB
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
1
8
17
2,431
The RefMet metabolite nomenclature harmonization resource now performs ion-adduct calculations to generate a list of m/z values.
metabolomicsworkbench.org/da…
11
35
4,398
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
2
428
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/da…
8
18
2,405
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/da…
1
6
1,011
metabolomicsworkbench.org//d… 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.
1
12
30
5,095
Metabolomics Workbench retweeted
Did someone mention "reference spectrum" @NatureMethods? #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 @CaymanChemical & @AvantiLipids doi.org/10.1038/s41592-022-0… doi.org/10.1038/s41592-022-0…
2
14
64
9,268
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/da…
2
6
Metabolomics Workbench retweeted
Continue your #MANA2022 Day 3 with an Instructional Workshop discussing @MetabolomicsWB 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!
3
5
Metabolomics Workbench retweeted
DHA is a great choice of molecule of the month (#lipid) for World Brain Day.
A little poetry for World Brain Day,
Who could argue against DHA.
A better lipid, no one can say,
Even the Mandalorian, “this is the way”
In other words, don’t be cray-cray, take your DHA
#METLIN Molecule of the Month, for your brain, today
bit.ly/3z8qZ45
#WBD2022
1
2
14
Metabolomics Workbench retweeted
If you want to benefit from the distilled parts of all public metabolomics data to power your annotation efforts, checkout our new work here!
I am super excited to share our latest work on creating the @GNPS_UCSD nearest neighbor suspect spectral library! Preprint: doi.org/10.1101/2022.05.15.4…
We have used a data-driven approach to create an open access spectral library of chemical analogs for untargeted metabolomics.
3
23
Metabolomics Workbench retweeted
The #METLIN ion mobility library is growing in a variety of ways, partly due to @CaymanChemical contributions, as well as other efforts. The plan is to make a 30+K version of #METLIN ion mobility downloadable.
1
1
20
Metabolomics Workbench retweeted
We're very happy to be the 2000th follower for @MetabolomicsWB as they reach the epic milestone of having curated their 2000th metabolomics dataset!
The National Metabolomics Data Repository (NMDR) at @MetabolomicsWB has just processed its 2,000th study! MS/NMR data/metadata on studies covering over 130 species. Browse/search/download at metabolomicsworkbench.org/
1
2
A new set of NMDR browsing/searching/analysis tutorials has just been added to @metabolomicsWB at metabolomicsworkbench.org/da…
3
6
The National Metabolomics Data Repository (NMDR) at @MetabolomicsWB has just processed its 2,000th study! MS/NMR data/metadata on studies covering over 130 species. Browse/search/download at metabolomicsworkbench.org/
1
10
37
Metabolomics Workbench retweeted
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/
1
37
123
Metabolomics Workbench retweeted
Happy #LunarNewYear, Tritons! May the Year of the Tiger bring you good fortune and strength in the face of adversity 🐯
19
61