During file uploads to the NMRprime database, the file format is automatically determined via the file extension in most cases. Therefore, please take care to set the file extension correctly as described in this guide.

Spectrum files

When spectra are uploaded to NMRprime, they are automatically interconverted between a number of commonly-used formats. The original format used for upload is always available for download with no changes applied. The only exception to this is when archived folders are uploaded: if these are in .tar/.tar.* format, they are converted to .zip format before further processing (and a corresponding message is displayed during the upload process).

The following table provides an overview of the formats used by NMRprime and what must be uploaded in each case. done_outline indicates that the format is only available for download if it is the file's original format. The final column indicates the possibility to upload raw FID data and processing scripts along with the obtained spectrum - due to constraints of the formats themselves, this is currently only available for spectra in Bruker format.

The procedure used for conversion is the following:

1. If .tar/.tar.* file: convert to .zip
2. Copy original file to database
3. If not in Sparky format: convert to Sparky format and save new file to database
4. Convert Sparky file to all remaining downloadable formats and save each to database

Peak list files

NMRprime uses the XEASY peak list format. Files can be uploaded both in Sparky format (single .list file) or XEASY format (single .peaks file), but will be converted to a .peaks file internally.

General files

NMRprime accepts a number of additional files, as described in the following table.

Please note that we recommend uploading structure and chemical shift list files to the corresponding external databases (PDB & BMRB, respectively) and then creating a link to these using entries'  "PDB" and "BMRB" properties rather than uploading the files to NMRprime directly. Not only does this save a minor amount of space on the NMRprime server, but it also ensures that this data is kept up-to-date in case of changes by preventing unnecessary duplication.