Natural Products Atlas (NPAtlas) MetFrag Local CSV
DOI10.5281/zenodo.13148840Zenodo13148840MaRDI QIDQ6705701
Dataset published at Zenodo repository.
Author name not available (Why is that?)
Publication date: 1 August 2024
Copyright license: No records found.
This is a local CSV file of the Natural Products Atlas (NPAtlas, https://www.npatlas.org/joomla/) for MetFrag (https://msbi.ipb-halle.de/MetFrag/). Data was extracted to CSV from the TSV download from the NPAtlas website, with column headers for compulsory fields adjusted to fit the MetFrag format. Several entries with charged formulas (one +3, 7 +2, 125 +, 6 negative) had the charges removed from the formula to produce results consistent with other MetFrag files (where neutral formula is required; no adjustment for +/-H was performed so these remained consistent with the mass entries with minimum manipulation). Several overflowing lines were removed (due to new metadata) and NPA023832 was removed as "Ho" is not recognised by MetFrag. This file is for users wanting to integrate the latest NPAtlas into MetFrag CL workflows (offline), this file will be integrated into MetFrag online; please use the file in the dropdown menu rather than uploading this one. Please credit the data source in any use of this file as the licence is CC-BY - details at https://www.npatlas.org/
This page was built for dataset: Natural Products Atlas (NPAtlas) MetFrag Local CSV
