Mass Spec Roundup: Molecules, Messages and Fingermarks
Overview
The METLIN 960 K expansion provides standardized empirical MS/MS spectra for over 960,000 small-molecule standards, enhancing metabolomics workflows. This resource supports both untargeted and targeted analyses, improving small-molecule annotation reliability.
Background
Metabolomics plays a crucial role in understanding biochemical processes and disease mechanisms. The availability of comprehensive and standardized spectral libraries, such as METLIN 960 K, is essential for accurate metabolite identification and quantification in clinical settings. This expansion addresses significant bottlenecks in metabolomics by providing high-quality empirical data.
Data Highlights
No numerical data available.
Key Findings
- METLIN 960 K includes MS/MS spectra for over 960,000 small-molecule standards.
- High-resolution spectra are available in both positive and negative ionization modes across multiple collision energies.
- The platform allows users to refine annotations through various search methods, enhancing the reliability of metabolite identification.
- A METLIN Core subset of approximately 31,000 compounds facilitates faster routine searches.
- METLIN-MRM supports quantitative assay development based on empirical fragmentation behavior.
Clinical Implications
The METLIN 960 K resource can enhance the accuracy of metabolite identification in clinical metabolomics, aligning with the Metabolomics Standards Initiative. Incorporating such empirical libraries into workflows can improve the transparency and reliability of metabolomic analyses.
Conclusion
The expansion of METLIN 960 K represents a significant advancement in metabolomics, providing essential resources for improved small-molecule annotation and quantitative analysis.
Related Resources & Content
- Gary Siuzdak’s group, Analytical Chemistry, 2023 -- METLIN 960 K: An Empirical Tandem Mass Spectrometry Data Resource
- Mass spectrometry-based metabolomics: a guide for annotation, quantification and best reporting practices, Nature, 2021
- The emerging role of metabolomics analysis in genetic and genomic testing: A points to consider statement of the American College of Medical Genetics and Genomics (ACMG), PubMed, 2023
- the analytical scientist — Mass Spec Roundup: From Masterpieces to Microplastics
- the analytical scientist — Mass Spec Roundup: Proteins, Lipids, Pitcher Plants, and Coffee
- the analytical scientist — Mass Spec Roundup: Peptides, Particles, Clocks, and Canines
- the analytical scientist — Mass Spec Roundup: Structure Searching Comes to Metabolomics
- Mass Spec Roundup: From Masterpieces to Microplastics
- Mass Spec Roundup: Proteins, Lipids, Pitcher Plants, and Coffee
- Mass Spec Roundup: Peptides, Particles, Clocks, and Canines
- Mass Spec Roundup: Structure Searching Comes to Metabolomics
- METLIN 960 K: An Empirical Tandem Mass Spectrometry Data Resource | Analytical Chemistry
- Mass spectrometry-based metabolomics: a guide for annotation, quantification and best reporting practices
- The emerging role of metabolomics analysis in genetic and genomic testing: A points to consider statement of the American College of Medical Genetics and Genomics (ACMG) - PubMed
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