Research output per year
Research output per year
Description
The zip file contains the raw results of the 20-fold cross validation, the raw data downloaded from GNPS on 01-11-2022 and all the test data splits made.
The raw results are stored in JSON format. The results of MS2Query and the benchmarking methods (cosine, modified cosine and MS2Deepscore) are stored. For each test spectrum three values are stored. The first value is the predicted score, the second value the tanimoto score between the correct annotation and the prediction and the last value is a boolean showing if the predicted spectrum was an exact 2D structure match.
The figures in the MS2Query paper can be reproduced using the functions in https://github.com/iomega/ms2query/blob/main/ms2query/benchmarking/create_accuracy_vs_recall_plot.py
The raw results are stored in JSON format. The results of MS2Query and the benchmarking methods (cosine, modified cosine and MS2Deepscore) are stored. For each test spectrum three values are stored. The first value is the predicted score, the second value the tanimoto score between the correct annotation and the prediction and the last value is a boolean showing if the predicted spectrum was an exact 2D structure match.
The figures in the MS2Query paper can be reproduced using the functions in https://github.com/iomega/ms2query/blob/main/ms2query/benchmarking/create_accuracy_vs_recall_plot.py
| Date made available | 12 Dec 2022 |
|---|---|
| Publisher | Wageningen University & Research |
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MS2Query
de Jonge, N. F., Louwen, J. J. R., Huber, F. & van der Hooft, J. J. J., 23 May 2023Research output: Non-textual form › Software
Open Access -
MS2Query: Reliable and scalable MS2 mass spectra-based analogue search
de Jonge, N. F., Louwen, J. J. R., Chekmeneva, E., Camuzeaux, S., Vermeir, F. J., Jansen, R. S., Huber, F. & van der Hooft, J. J. J., 29 Mar 2023, In: Nature Communications. 14, 1, 12 p., 1752.Research output: Contribution to journal › Article › Academic › peer-review
Open Access30 Citations (Scopus) -
Open Access
Datasets
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MS2Query pre-trained embeddings and models 15-12-2021
de Jonge, N. (Creator), Zenodo, 17 Feb 2022
Dataset