Research output per year
Research output per year
Description
Large MS/MS dataset build from data that was obtained from GNPS (accessed on 2020-05-11): https://gnps-external.ucsd.edu/gnpslibrary/ALL_GNPS.json
The data was cleaned and pre-processed using notebooks provided here: https://github.com/iomega/spec2vec_gnps_data_analysis/tree/master/notebooks
● 112,956 positive ionmode spectra
● metadata was cleaned and corrected using matchms (https://github.com/matchms/matchms) and lookup routines using PubChem
● 92,954 of the spectra have Smiles and InchiKey (13717 unique InchiKey in first 14 characters)
The data was cleaned and pre-processed using notebooks provided here: https://github.com/iomega/spec2vec_gnps_data_analysis/tree/master/notebooks
● 112,956 positive ionmode spectra
● metadata was cleaned and corrected using matchms (https://github.com/matchms/matchms) and lookup routines using PubChem
● 92,954 of the spectra have Smiles and InchiKey (13717 unique InchiKey in first 14 characters)
| Date made available | 10 Aug 2020 |
|---|
Research output
- 1 Article
-
Spec2Vec: Improved mass spectral similarity scoring through learning of structural relationships
Huber, F., Ridder, L., Verhoeven, S., Spaaks, J. H., Diblen, F., Rogers, S. & Van Der Hooft, J. J. J., 16 Feb 2021, In: PLoS Computational Biology. 17, 2, e1008724.Research output: Contribution to journal › Article › Academic › peer-review
Open Access85 Citations (Scopus)