603 metabolite standards were injected as 42 mixtures on LC-MS systems. Author Myhre, Torbjørn Norberg uploaded 8 sets of 42 files in mzML format, covering four chromatography and ionization methods with two injection volumes. The dataset was last updated on June 21, 2026.
Use Cases
- Benchmark LC-MS separation methods based on reversed-phase and hydrophilic interaction chromatography runs.
- Train machine learning models for metabolite identification based on mass spectral data.
- Validate spectral library matching algorithms using the 603 known standards.
- Compare electrospray ionization performance in positive and negative modes.
- Study the effect of injection volume (3- and 10 uL) on signal intensity and detection.
Strengths
- Contains 603 known metabolite standards, providing a controlled reference set.
- Includes 336 raw data files (8 sets of 42) across multiple experimental conditions.
- Covers four distinct LC-MS methods, allowing for comparative analysis.
Limitations
- Column-level documentation is absent; field semantics must be inferred after download.
- Row count is unknown, which may limit suitability assessment.
- Description metadata is limited; actual data quality requires manual inspection after download.
Provenance
- Source
- DataverseNO Harvested Dataverse
- Collection Method
- Mass Spectral Metabolite Library of Standards (MSMLS) injected on LC-MS instruments.
- Freshness
- Last updated 2026-06-21 10:10:19; freshness should be verified.