nmr

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.

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

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.

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.

Galaxy tools for metabolomics maintained by Workflow4Metabolomics

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

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.

Magnetic Field Coil Generator for Python, ported from CoilGen

BioEn - Bayesian Inference Of ENsembles

hyperSpec: Tools for Spectroscopy (R package)

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.