nmraspecds 0.1.0

ASpecD derived Package for recipe driven data analysis of NMR spectra

The NMRAspecds package provides tools for handling experimental data obtained using nuclear magnetic resonance (NMR) spectroscopy and is derived from the ASpecD framework, hence all data generated with the nmraspecds package are completely reproducible and have a complete history.

What is even better: Actual data processing and analysis no longer requires programming skills, but is as simple as writing a text file summarising all the steps you want to have been performed on your dataset(s) in an organised way. Curious? Have a look at the following example:

format:
  type: ASpecD recipe
  version: '0.2'

settings:
  default_package: nmraspecds

datasets:
  - /path/to/first/dataset
  - /path/to/second/dataset

tasks:
  - kind: processing
    type: Normalisation
    parameters:
      properties:
        kind: scan_number
  - kind: singleplot
    type: SinglePlotter1D
    properties:
      filename:
        - first_dataset.pdf
        - second_dataset.pdf

Interested in more real-live examples? Check out the growing list of examples providing complete recipes for different needs.

Features

A list of features:

• Fully reproducible processing and analysis of NMR data.

• Gap-less record of each processing/analysis step, including explicit and implicit parameters.

• Import of Bruker NMR data

• Generic representation of NMR data, independent of the original format.

• Datasets contain both, numerical data and all crucial metadata, a prerequisite for FAIR data.

• Generic plotting capabilities, easily extendable

• Report generation using pre-defined templates

• Recipe-driven data analysis, allowing tasks to be performed fully unattended in the background

And to make it even more convenient for users and future-proof:

• Open source project written in Python (>= 3.7)

• Developed mostly test-driven

• Extensive user and API documentation

Target audience

The NMRAspecds package addresses scientists working with nuclear magnetic resonance (NMR) data on a daily base and concerned with reproducibility. Due to being based on the ASpecD framework, the NMRAspecds package ensures reproducibility and—as much as possible—replicability of data processing, starting from recording data and ending with their final (graphical) representation, e.g., in a peer-reviewed publication. This is achieved by automatically creating a gap-less record of each operation performed on your data. If you do care about reproducibility and are looking for a system that helps you to achieve this goal, the NMRAspecds package may well be interesting for you.

How to cite

NMRAspecds is free software. However, if you use NMRAspecds for your own research, please cite the software:

• Mirjam Schröder. NMRAspecds (2024). doi:10.5281/zenodo.13293054

To make things easier, NMRAspecds has a DOI provided by Zenodo, and you may click on the badge below to directly access the record associated with it. Note that this DOI refers to the package as such and always forwards to the most current version.

Installation

To install the NMRAspecds package on your computer (sensibly within a Python virtual environment), open a terminal (activate your virtual environment), and type in the following:

pip install nmraspecds

License

This program is free software: you can redistribute it and/or modify it under the terms of the BSD License. However, if you use NMRAspecds for your own research, please cite it appropriately.

Related projects

There is a number of related packages users of the NMRAspecds package may well be interested in, as they have a similar scope, focussing on spectroscopy and reproducible research.

• ASpecD

  A Python framework for the analysis of spectroscopic data focussing on reproducibility and good scientific practice. The framework the NMRAspecds package is based on, developed by T. Biskup.

• FitPy

  Framework for the advanced fitting of models to spectroscopic data focussing on reproducibility, developed by T. Biskup.