MSnLib: efficient generation of open multi-stage fragmentation mass spectral libraries
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F25%3A00639422" target="_blank" >RIV/61388963:_____/25:00639422 - isvavai.cz</a>
Alternative codes found
RIV/61388971:_____/25:00639422 RIV/00216208:11310/25:10505937
Result on the web
<a href="https://doi.org/10.1038/s41592-025-02813-0" target="_blank" >https://doi.org/10.1038/s41592-025-02813-0</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1038/s41592-025-02813-0" target="_blank" >10.1038/s41592-025-02813-0</a>
Alternative languages
Result language
angličtina
Original language name
MSnLib: efficient generation of open multi-stage fragmentation mass spectral libraries
Original language description
Untargeted high-resolution mass spectrometry is a key tool in clinical metabolomics, natural product discovery and exposomics, with compound identification remaining the major bottleneck. Currently, the standard workflow applies spectral library matching against tandem mass spectrometry (MS2) fragmentation data. Multi-stage fragmentation (MSn) yields more profound insights into substructures, enabling validation of fragmentation pathways, however, the community lacks open MSn reference data of diverse natural products and other chemicals. Here we describe MS(n)Lib, a machine learning-ready open resource of >2 million spectra in MSn trees of 30,008 unique small molecules, built with a high-throughput data acquisition and processing pipeline in the open-source software mzmine.
Czech name
—
Czech description
—
Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10609 - Biochemical research methods
Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2025
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Nature Methods
ISSN
1548-7091
e-ISSN
1548-7105
Volume of the periodical
22
Issue of the periodical within the volume
10
Country of publishing house
US - UNITED STATES
Number of pages
4
Pages from-to
2028-2031
UT code for WoS article
001572829600001
EID of the result in the Scopus database
2-s2.0-105016145780