Data Resources
This is a list of publicly available datasets from MS-based metabolomics studies conducted by our laboratory and contributed by users. All datasets are available under the CC-BY-NC v4.0 License. Each item includes sample information, experimental protocol, raw data, and saved analysis objects.
Contact jihongchao@caas.cn for dataset contribution.
Available Datasets
Dataset of 600 Mixed Standards
- Sample Information: Coming soon...
- Experimental Protocol: Coming soon...
- Download Link: Coming soon...
- Citation: Coming soon...
Data Resource for Three Species of Pogostemon cablin
- Sample Information: Coming soon...
- Experimental Protocol: Coming soon...
- Download Link: Coming soon...
- Citation: Coming soon...
In-House Natural Product High-Resolution MS Database
Our lab has independently constructed a high-resolution mass spectrometry database covering 1,600 natural products, with an additional ~4,000 metabolite standard MS spectra contributed by collaborating research groups. These resources support the validation of our computational methods for cross-source generalization.
Access to this database is available upon request for collaborative research.
Public Data Resources Curated by Our Lab
For method development and benchmarking, we have systematically curated:
- GNPS: 26,000 compounds with 496,000 MS/MS spectra
- NIST20: 28,000 compounds with 932,000 EI-MS spectra
These datasets have been uniformly formatted, peak-filtered, and quality-controlled for training and testing our machine learning models.