nmr-spectroscopy
There are 94 repositories under nmr-spectroscopy topic.
spectrochempy/spectrochempy
SpectroChemPy is a framework for processing, analyzing and modeling spectroscopic data for chemistry with Python
OpenChrom/openchrom
Visualization and Analysis of mass spectrometric and chromatographic data.
geekysuavo/pyppm
Open source Earth's Field NMR Spectrometer
cheminfo/nmrium
React component to display and process nuclear magnetic resonance (NMR) spectra.
rformassspectrometry/metaRbolomics-book
The MetaRbolomics book. A review of R packages in BioC, CRAN, gitlab and github.
grimme-lab/CENSO
CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles
simongravelle/nmrformd
NMRforMD is a python script for the calculation of NMR relaxation time T1 and T2 from molecular dynamics trajectory file.
JensKrumsieck/ChemSharp
Library for processing of chemistry related files (aiming at spectroscopy and structural files)
KULL-Centre/DEERpredict
Software for the prediction of DEER and PRE data from conformational ensembles.
grimme-lab/enso
energetic sorting of conformer rotamer ensembles
computational-metabolomics/metabolomicsWorkbenchR
R/Bioconductor Package - Interface to the Metabolomics Workbench RESTful API
NFDI4Chem/nmrium-react-wrapper
A wrapper around NMRium react component to enable seamless integration into third-party applications built on any modern framework.
pnnl/nmrfit
Quantitative NMR analysis through least-squares fit of spectroscopy data
DNPLab/DNPLab
DNPLab - Bringing the power of Python to DNP-NMR Spectroscopy
jeffrichardchemistry/SpectraFP
A package to perform fingerprints from spectroscopy datas.
cheminfo/nmr-parser
read and convert any NMR file
jwist/hastaLaVista
R package that provide interactive graphical interface for metabolic profiling
ISA-tools/MSIO
Metabolomics Standards Initiative Ontology
jeffrichardchemistry/spyn
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.
yongrenjie/penguins
A Python 3 package for analysing and plotting NMR spectra.
AspirinCode/awesome-ChemicalSpectraAI
AI for Chemical Spectra
clzani/DEREP-NP
Repository for files related to DEREP-NP dereplication database
EricHughesABC/simpleNMR
liquid state NMR analysis tool
ianfucci/nightshift
A python library and command line program for plotting simulated 2D and 3D NMR spectra from assigned chemical shifts from the BMRB
NeutralKaon/VarianTools
A set of utilities for medical imaging, particularly on the Varian (later Agilent) MR platform
PINT-NMR/PINT
NMR spectroscopy software for line shape fitting and downstream analysis
tesch1/BruKitchen
utilities for dealing with bruker nmr/mri systems and data
1feres1/pynmranalysis
A Python Toolbox for preprocessing and analysing NMR data
cheminfo/COMPASS
Strategy for improved characterisation of human metabolic phenotypes using a COmbined Multiblock Principal components Analysis with Statistical Spectroscopy (COMPASS)
DannyVanpoucke/HIVE4-tools
Post-processing tool-set for ab-intio calculations using VASP.
kaizadp/nmrrr
Binning and visualizing NMR spectra from environmental samples
M4a1x/nmr-spectrometer
My master thesis at D-CHAB (ETH Zürich) - Building a 25MHz NMR spectrometer
onemoonsci/nmrfxprocessor
The command line NMR data processing code for NMRFx
carlosbornes/simpyson
A python interface for SIMPSON
kbario/concentr8r
An R package containing functions that load, process, normalise and visualise NMR spectra for metabolomic study.
mtplr/topspin-to-csv
A very simple Python script to generate a normal X/Y csv file from a Bruker TopSpin® .txt file