Notes on the Red Pitaya Open Source Instrument

Scientific Computing for Chemists with Python is a free book for teaching basic coding skills to chemists using Python, Jupyter notebooks, and the other Python software. This textbook teaches a variety of Python packages including NumPy, SciPy, matplotlib, pandas, seaborn, nmrglue, SymPy, scikit-image, scikit-learn, and others.

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

Visualization and Analysis of mass spectrometric and chromatographic data.

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.

Model for predicting micro-millisecond motions from protein sequence and/or structure

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

R functions for the chemometric analysis of spectra

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.

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.

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

Galaxy tools for metabolomics maintained by Workflow4Metabolomics

A Python library for NMR simulation

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

BioEn - Bayesian Inference Of ENsembles

FOSS Resources for Spectroscopy

Magnetic Field Coil Generator for Python, ported from CoilGen

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.

hyperSpec: Tools for Spectroscopy (R package)

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

Library for processing of chemistry related files (aiming at spectroscopy and structural files)

Metabolomics And Dereplication By Two-dimensional Experiments - MADByTE NMR Metabolomics Platform

Soprano - a Python library to crack crystals!

Workflow4Metabolomics meta repository

A software suite for automatic treatment, analysis and plotting of large and multivariable datasets of bioNMR peaklists.

Quantitative NMR analysis through least-squares fit of spectroscopy data

Numerical inversion package for time-domain Nuclear Magnetic Resonance (NMR) relaxation and diffusion experiments. Click on the link below for the full documentation.

NUCLEUS Matlab tools