alterlab-metabolomics-wb

Metabolomics Workbench Database

Overview

The Metabolomics Workbench is a comprehensive NIH Common Fund-sponsored platform hosted at UCSD that serves as the primary repository for metabolomics research data. It provides programmatic access to several thousand processed studies (4,300+ publicly available via the REST API as of 2026-06), standardized metabolite nomenclature through RefMet, and powerful search capabilities across multiple analytical platforms (GC-MS, LC-MS, NMR).

API gotchas (verified 2026-06)

Read these before parsing responses — several behaviors contradict the naive "/json always returns JSON" assumption:

• /json is not always JSON. The moverz context and the study summary/search outputs return tab-delimited text even when you ask for /json. The scripts/query_metabolomics_wb.py helper wraps such bodies as {"raw": "<tsv>"} rather than failing. Parse the TSV; do not assume keyed JSON objects.
• moverz issues a 302 redirect to an internal .php handler. urllib/requests follow redirects automatically; raw curl does not unless you pass -L (otherwise you get an empty body).
• List available studies with /txt, not /json. study/study_id/ST/available/json returns an empty body; use study/study_id/ST/available/txt (columns: project_id, study_id, analysis_id).
• refmet/match returns the field refmet_name (plus formula, exactmass, classes, refmet_id) — not name.
• Study search by refmet_name uses the indexed RefMet name, which may differ from refmet/match output (e.g. match/citrate gives Citric acid, but the study index is keyed on Tyrosine-style entries). Verify the name resolves to studies; an empty result usually means a name-index mismatch, not "no studies."

Scripts

scripts/query_metabolomics_wb.py — query the Metabolomics Workbench REST API (stdlib only, JSON to stdout):

python scripts/query_metabolomics_wb.py refmet citrate          # standardize a name (RefMet)
python scripts/query_metabolomics_wb.py study ST000001          # study summary
python scripts/query_metabolomics_wb.py moverz 635.52 --adduct M+H   # m/z search

When to Use This Skill

This skill should be used when querying metabolite structures, accessing study data, standardizing nomenclature, performing mass spectrometry searches, or retrieving gene/protein-metabolite associations through the Metabolomics Workbench REST API.

Core Capabilities

1. Querying Metabolite Structures and Data

Access comprehensive metabolite information including structures, identifiers, and cross-references to external databases.

Key operations:

• Retrieve compound data by various identifiers (PubChem CID, InChI Key, KEGG ID, HMDB ID, etc.)
• Download molecular structures as MOL files or PNG images
• Access standardized compound classifications
• Cross-reference between different metabolite databases

Example queries:

import requests

# Get compound information by PubChem CID
response = requests.get('https://www.metabolomicsworkbench.org/rest/compound/pubchem_cid/5281365/all/json')

# Download molecular structure as PNG
response = requests.get('https://www.metabolomicsworkbench.org/rest/compound/regno/11/png')

# Get compound name by registry number
response = requests.get('https://www.metabolomicsworkbench.org/rest/compound/regno/11/name/json')

2. Accessing Study Metadata and Experimental Results

Query metabolomics studies by various criteria and retrieve complete experimental datasets.

Key operations:

• Search studies by metabolite, institute, investigator, or title
• Access study summaries, experimental factors, and analysis details
• Retrieve complete experimental data in various formats
• Download mwTab format files for complete study information
• Query untargeted metabolomics data

Example queries:

# List all available public studies (use /txt — the /json variant returns empty)
response = requests.get('https://www.metabolomicsworkbench.org/rest/study/study_id/ST/available/txt')

# Get study summary
response = requests.get('https://www.metabolomicsworkbench.org/rest/study/study_id/ST000001/summary/json')

# Retrieve experimental data
response = requests.get('https://www.metabolomicsworkbench.org/rest/study/study_id/ST000001/data/json')

# Find studies containing a specific metabolite
response = requests.get('https://www.metabolomicsworkbench.org/rest/study/refmet_name/Tyrosine/summary/json')

3. Standardizing Metabolite Nomenclature with RefMet

Use the RefMet database to standardize metabolite names and access systematic classification across four structural resolution levels.

Key operations:

• Match common metabolite names to standardized RefMet names
• Query by chemical formula, exact mass, or InChI Key
• Access hierarchical classification (super class, main class, sub class)
• Retrieve all RefMet entries or filter by classification

Example queries:

# Standardize a metabolite name
response = requests.get('https://www.metabolomicsworkbench.org/rest/refmet/match/citrate/name/json')

# Query by molecular formula
response = requests.get('https://www.metabolomicsworkbench.org/rest/refmet/formula/C12H24O2/all/json')

# Get all metabolites in a specific class
response = requests.get('https://www.metabolomicsworkbench.org/rest/refmet/main_class/Fatty%20Acids/all/json')

# Retrieve complete RefMet database
response = requests.get('https://www.metabolomicsworkbench.org/rest/refmet/all/json')

4. Performing Mass Spectrometry Searches

Search for compounds by mass-to-charge ratio (m/z) with specified ion adducts and tolerance levels.

Key operations:

• Search precursor ion masses across multiple databases (Metabolomics Workbench, LIPIDS, RefMet)
• Specify ion adduct types (M+H, M-H, M+Na, M+NH4, M+2H, etc.)
• Calculate exact masses for known metabolites with specific adducts
• Set mass tolerance for flexible matching

Example queries:

# Search by m/z value with M+H adduct
response = requests.get('https://www.metabolomicsworkbench.org/rest/moverz/MB/635.52/M+H/0.5/json')

# Calculate exact mass for a metabolite with specific adduct
response = requests.get('https://www.metabolomicsworkbench.org/rest/moverz/exactmass/PC(34:1)/M+H/json')

# Search across RefMet database
response = requests.get('https://www.metabolomicsworkbench.org/rest/moverz/REFMET/200.15/M-H/0.3/json')

5. Filtering Studies by Analytical and Biological Parameters

Use the MetStat context to find studies matching specific experimental conditions.

Key operations:

• Filter by analytical method (LCMS, GCMS, NMR)
• Specify ionization polarity (POSITIVE, NEGATIVE)
• Filter by chromatography type (HILIC, RP, GC)
• Target specific species, sample sources, or diseases
• Combine multiple filters using semicolon-delimited format

Example queries:

# Find human blood studies on diabetes using LC-MS
response = requests.get('https://www.metabolomicsworkbench.org/rest/metstat/LCMS;POSITIVE;HILIC;Human;Blood;Diabetes/json')

# Find all human blood studies containing tyrosine
response = requests.get('https://www.metabolomicsworkbench.org/rest/metstat/;;;Human;Blood;;;Tyrosine/json')

# Filter by analytical method only
response = requests.get('https://www.metabolomicsworkbench.org/rest/metstat/GCMS;;;;;;/json')

6. Accessing Gene and Protein Information

Retrieve gene and protein data associated with metabolic pathways and metabolite metabolism.

Key operations:

• Query genes by symbol, name, or ID
• Access protein sequences and annotations
• Cross-reference between gene IDs, RefSeq IDs, and UniProt IDs
• Retrieve gene-metabolite associations

Example queries:

# Get gene information by symbol
response = requests.get('https://www.metabolomicsworkbench.org/rest/gene/gene_symbol/ACACA/all/json')

# Retrieve protein data by UniProt ID
response = requests.get('https://www.metabolomicsworkbench.org/rest/protein/uniprot_id/Q13085/all/json')

Common Workflows

Workflow 1: Finding Studies for a Specific Metabolite

To find all studies containing measurements of a specific metabolite:

1. First standardize the metabolite name using RefMet:

   response = requests.get('https://www.metabolomicsworkbench.org/rest/refmet/match/glucose/name/json')
   

2. Use the standardized name to search for studies:

   response = requests.get('https://www.metabolomicsworkbench.org/rest/study/refmet_name/Glucose/summary/json')
   

3. Retrieve experimental data from specific studies:

   response = requests.get('https://www.metabolomicsworkbench.org/rest/study/study_id/ST000001/data/json')
   

Workflow 2: Identifying Compounds from MS Data

To identify potential compounds from mass spectrometry m/z values:

1. Perform m/z search with appropriate adduct and tolerance:

   response = requests.get('https://www.metabolomicsworkbench.org/rest/moverz/MB/180.06/M+H/0.5/json')
   

2. Review candidate compounds from results. Note: moverz returns tab-delimited text (name, systematic name, formula, ion, classes) — not JSON, and with no regno column. Use the returned name/formula to look the compound up.

3. Retrieve detailed information for a candidate by an identifier you have (e.g. registry number or formula):

   response = requests.get('https://www.metabolomicsworkbench.org/rest/compound/regno/{regno}/all/json')
   

4. Download structures for confirmation:

   response = requests.get('https://www.metabolomicsworkbench.org/rest/compound/regno/{regno}/png')
   

Workflow 3: Exploring Disease-Specific Metabolomics

To find metabolomics studies for a specific disease and analytical platform:

1. Use MetStat to filter studies:

   response = requests.get('https://www.metabolomicsworkbench.org/rest/metstat/LCMS;POSITIVE;;Human;;Cancer/json
   

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