Notes on the Red Pitaya Open Source Instrument

Scientific Computing for Chemists text for teaching basic computing skills to chemistry students using Python, Jupyter notebooks, and the SciPy stack. This text makes use of a variety of packages including NumPy, SciPy, matplotlib, pandas, seaborn, NMRglue, SymPy, scikit-image, and scikit-learn.

SpectroChemPy is a framework for processing, analyzing and modeling spectroscopic data for chemistry with Python

MATLAB package of iterative regularization methods and large-scale test problems. This software is described in the paper "IR Tools: A MATLAB Package of Iterative Regularization Methods and Large-Scale Test Problems" that will be published in Numerical Algorithms, 2018.

Visualization and Analysis of mass spectrometric and chromatographic data.

R functions for the chemometric analysis of spectra

React component to display and process nuclear magnetic resonance (NMR) spectra.

The MetaRbolomics book. A review of R packages in BioC, CRAN, gitlab and github.

This project attempts to construct a missing well log from other available well logs, more specifically an NMR well log from the measured Gamma Ray (GR), Caliper, Resistivity logs and the interpreted porosity from a well.

A fast solid-state NMR spectrum simulation and analysis library.

QE-GIPAW for Quantum-Espresso (official repository)

ChemEx is an analysis program for chemical exchange detected by NMR.

Galaxy tools for metabolomics maintained by Workflow4Metabolomics

A Python library for NMR simulation

FOSS Resources for Spectroscopy

NMRforMD is a python script for the calculation of NMR relaxation time T1 and T2 from molecular dynamics trajectory file.

SPIKE a collaborative development for a FT-spectroscopy processing program.

BioEn - Bayesian Inference Of ENsembles

nmrXiv is currently developed as the FAIR, consensus-driven NMR data repository and computational platform. The ultimate goal is to accelerate broader coordination and data sharing among researchers by enabling storage, management, sharing and analysis of NMR data.

Magnetic Field Coil Generator for Python, ported from CoilGen