To create a new nmrML for a spectrum, upload a zipped FID and provide a structure string or a database ID. Alternatively, you may directly upload a nmrML file that already includes a structure.
The uploaded file must be a ZIP compressed file containing one FID folder. Bruker folders must contain a fid and acqus file. Agilent/Varian folders must contain a fid and procpar file. The maximum upload file size is 50 MB.
- InChI strings must start with "InChI=". Database IDs can be from Wishart Lab databases (e.g. HMDB, T3DB, DrugBank, ECMDB, etc)."
The uploaded file must have the extension '.nmrML' and already include a structure. The maximum upload file size is 50 MB.