The aim of DNPLab is to provide a turn-key data processing environment for DNP-NMR data. The software package is entirely written in Python and no proprietary software is required.
The field of DNP-NMR spectroscopy is relatively new and the instrumentation can vary largely. Some labs use commercially available DNP-NMR systems (mostly for solid-state DNP-NMR experiments) but it is quite common that DNP-NMR experiments are performed on home-built instruments. This often results in spectra recorded in different formats (e.g. TopSpin, VnmrJ, Delta, Prospa, ...) that need to be imported. Additional information is often stored in log files (e.g. temperature, or microwave power), data that needs to be imported when analyzing the experimental data.
Many labs therefore create their own routines to import, process, and analyze DNP-NMR data, using an organically grown collection of home-written scripts, maintained by past and present graduate students and post-docs and relying on that one "software-wizard" in the group that can hep whenever help is needed However, this approach has several drawbacks:
No centrally maintained repository of scripts. Everyone uses and modifies their own copy of scripts to perform the task at hand.
Often there is no version control and even if a version control software such as Git is used, often standard practices in software development (e.g. branching, pull requests ...) are ignored.
Data and the analysis is not easily shared between labs because of incompatible software formats.
The lack of standardized data processing can lead to unreproducible data.
Often, this results in a time-consuming workflow. In the worst case, the lack of processing software may discourage researchers to enter this new field.
DNPLab was written with these key points in mind. The main features are:
Import NMR spectra in various formats (Bruker - TopSpin, Varian - (Open) VnmrJ, JEOL - Delta, Magritek - Kea, Tecmag - TNMR)
Process NMR data
Determine enhancement factors, fit power saturation measurements, analyze enhancement field profiles
Extract hydration dynamics information
Create publication-quality figures
The DNPLab Workflow
In the following section, we introduce the intended workflow for processing DNP-NMR data with DNPLab. The general workflow is as follows:
Import DNP-NMR Data
Save Data in h5 Format
Further Processing and Data Analysis