6. Data handling

NMR data handling and processing in its basic form consists of (a) generating NMR data at the spectrometer, (b) storing the data, and (c) accessing and processing it by the end user. The data is usually produced at an NMR Center site, for example through PANACEA transnational access, and is stored to a cloud storage solution.

EasyNMR simplifies NMR data handling and processing. It employs NextCloud storage systems for storing the data in the cloud while web-based EasyNMR can connect to NextCloud and retrieve the data. Examples of NextCloud based storage systems available to European researchers include B2DROP by EUDAT and ScienceData by DeiC. Data in the cloud-based storage may be mounted as a network drive or be downloaded to be used in other NMR data processing software such as TopSpin, DmFit, MestReNova, ssNAKE, and NMRBox among others.

Sharing data is becoming increasingly important in the scientific community. To meaningfully share data, the data must be self-contained with appropriate metadata and proper specification of quantities. In addition, it is a requirement to have access management and easy sharing of data. EasyNMR provides a direct connection to NextCloud cloud storage solutions for retrieving data and provides guidelines and procedures for transferring your NMR data from the spectrometer to cloud storage. In the data handling guideline, each spectrometer owns the data it is producing and pushing to the cloud storage server. The operator shares the relevant datasets tagged with users’ ORCID number. End users can then access the data in EasyNMR – among other software programs – and organize them in projects or other storage structures.

All of the workflow created in EasyNMR may be easily downloaded as an EasyNMR easy file that you can share with your colleagues. If it contains 2D or 3D datasets, it becomes very large, but you can store it in the cloud and only share the metadata with your colleagues and attach it as an email or as a link.

EasyNMR supports a large number of NMR data formats from different NMR instrument manufacturers and standards. This includes Bruker (Folder/Zip, 1D/2D/3D, …), Varian, JCAMP, JEOL, among others. EasyNMR reads NMR data and convert them to a unified format: the Core Scientific Dataset Model - CSDM. It is easy to implement CSDM in different software systems (see here for a Ppython library) and it provides the possibility of separating metadata from the actual data.