Published April 19, 2024
| Version v2
Dataset
Open
Predicting glycan structure from tandem mass spectrometry via deep learning
Creators
- 1. University of Gothenburg
- 2. Maynooth University
-
3.
University of Southampton
Description
Curated set of LC-MS/MS data from glycomics studies. Used for training and applying CandyCrunch, a deep learning model to predict glycan structure from LC-MS/MS data, described in Urban et al., Nat Methods, 2024 and https://github.com/BojarLab/CandyCrunch.
Files:
full_dataset.xlsx: Full dataset with all annotated LC-MS/MS glycan spectra
X_train.pkl: spectra and metadata from our training set
y_train.pkl: labels from our training set
X_test.pkl: spectra and metadata from our independent test set
y_test.pkl: labels from our independent test set
glycans.pkl: glycans in IUPAC-condensed nomenclature in the same order as the label-encoding
Files
Files
(17.8 GB)
| Name | Size | Download all |
|---|---|---|
|
md5:126ae8618d0a7dd2a3c5dc192d07c39b
|
1.6 GB | Download |
|
md5:afa2d498a6d754f2f1e6d45271121817
|
312.4 kB | Download |
|
md5:5a35d9ff6146bc97219f275674aabfd0
|
2.2 GB | Download |
|
md5:57d0f637baf470a7552f063ffe9da957
|
14.0 GB | Download |
|
md5:5fcb2a216fe43305748865923aa3410d
|
382.4 kB | Download |
|
md5:29ad6cbe3b8c1665ba0e85504caebccd
|
2.0 MB | Download |
Additional details
Dates
- Available
-
2023-10-31
Software
- Repository URL
- https://github.com/BojarLab/CandyCrunch
- Programming language
- Python
- Development Status
- Active