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

Visualization and Analysis of mass spectrometric and chromatographic data.

PaddleMaterials is a data-mechanism dual-driven, foundation model development and deployment, end to end toolkit based on PaddlePaddle deep learning framework for materials science and engineering.

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

Open source Earth's Field NMR Spectrometer

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

CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles

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

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

AI for Chemical Spectra

A Nanofactory Roadmap 2: Improved Proposal for a Comprehensive Diamondoid Nanofactory Development Program

Software for the prediction of DEER and PRE data from conformational ensembles.

Quantitative NMR analysis through least-squares fit of spectroscopy data

A wrapper around NMRium react component to enable seamless integration into third-party applications built on any modern framework.

energetic sorting of conformer rotamer ensembles

R/Bioconductor Package - Interface to the Metabolomics Workbench RESTful API

read and convert any NMR file

DNPLab - Bringing the power of Python to DNP-NMR Spectroscopy

Tools for analysis of nuclear magnetic resonance (NMR) spectra using the Wasserstein metric.

My master thesis at D-CHAB (ETH Zürich) - Building a 25MHz NMR spectrometer

A package to perform fingerprints from spectroscopy datas.

Metabolomics Standards Initiative Ontology

liquid state NMR analysis tool

Web Services for Computer-Assisted Structure Elucidation (CASE)

R package that provide interactive graphical interface for metabolic profiling

A Python 3 package for analysing and plotting NMR spectra.

NMR spectroscopy software for line shape fitting and downstream analysis

A software for ssnmr shield tensors calculations based on GIPAW method, Visualization of theoretical and experimental spectra, Conformer Generator with Genetic Algorithm and Boltzmann Probability of conformers.

SpinPlots is a Python package built on top of NMRglue, designed to simplify the process of plotting NMR data.

utilities for dealing with bruker nmr/mri systems and data