nmr

There are 3 repositories under nmr topic.

• pavel-demin / red-pitaya-notes

  Notes on the Red Pitaya Open Source Instrument

  dspfpgalinuxmcanmrradiored-pitayaredpitayasdrtclverilogvitisvivadovnawsprxilinxzynq
  Language:Tcl 315
• spectrochempy

  spectrochempy / spectrochempy

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

  spectroscopychemistrydata-analysisprocessingdatasetspythoninfrarednmr-spectroscopyuv-visftir-data-analysisftirramanraman-spectroscopyraman-spectranmrnmr-data
  Language:Python 108

• jnagy1 / IRtools

  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.

  regularizationmatlabinverse-problemskrylov-subspace-methodsimage-deblurringtomographynmrconjugate-gradientgmresfista
  Language:MATLAB 84

• OpenChrom / openchrom

  Visualization and Analysis of mass spectrometric and chromatographic data.

  open-sourcechromatographymass-spectrometrynmrnmr-spectroscopy
  Language:Java 75

• bryanhanson / ChemoSpec

  R functions for the chemometric analysis of spectra

  spectroscopynmrinfraredultravioletvisibleramanxrf
  Language:R 55

• cheminfo / nmrium

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

  hacktoberfestnmrnmr-spectroscopy
  Language:TypeScript 45

• rformassspectrometry / metaRbolomics-book

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

  rmetabolomicsmultivariate-statisticslc-mslc-msmsnmrnmr-spectroscopynmr-datalcmsmetabonomicsrstats
  Language:TeX 32
• synthetic_well-log_polynomial_regression

  abhishekdbihani / synthetic_well-log_polynomial_regression

  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.

  nmrwell-logsnmr-logpolynomial-regressionwalker-ridgekeathley-canyonfeature-selectionfeature-engineeringpetrophysicsporositypetroleumresistivity-log
  Language:Jupyter Notebook 30
• mrsimulator

  deepanshs / mrsimulator

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

  nmrssnmrlineshapespinning-sidebandssimulationcsanuclear-shieldingquadrupolespectrumczjzekextended-czjzekmaterialglass-nmrspectral-analysismq-vasst-vaspassmatsas
  Language:Python 30

• dceresoli / qe-gipaw

  QE-GIPAW for Quantum-Espresso (official repository)

  quantum-espressodensity-functional-theorynmrqe-gipawnmr-shielding-tensorsspectroscopy
  Language:Fortran 29

• gbouvignies / ChemEx

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

  cestcpmgnmrpythonchemical-exchangesparsely-populated-state
  Language:Python 25

• workflow4metabolomics / tools-metabolomics

  Galaxy tools for metabolomics maintained by Workflow4Metabolomics

  metabolomicsgalaxygalaxy-projectworkflow4metabolomicsusegalaxymass-spectrometrynmrmetabolomics-pipelinelcmsgcms
  Language:R 23

• sametz / nmrsim

  A Python library for NMR simulation

  nmrsimulationspectraspectrum
  Language:Python 20

• bryanhanson / FOSS4Spectroscopy

  FOSS Resources for Spectroscopy

  spectroscopynmrinfraredultravioletvisibleramanxrfeem
  Language:JavaScript 17

• simongravelle / nmrformd

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

  fairgromacslammpsmolecular-dynamicsnmrnmr-spectroscopyopen-sourcepythonsimulations
  Language:Python 17

• spike-project / spike

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

  2d-ft-icrfourier-transformft-spectroscopy-processingmass-spectrometrynmrorbitrappythonspectroscopy
  Language:Jupyter Notebook 16

• bio-phys / BioEn

  BioEn - Bayesian Inference Of ENsembles

  bayesian-inferencebiological-simulationsdata-integrationdeerelectron-paramagnetic-resonancemolecular-dynamicsnmrpeldorsaxsstructural-biologyxray-scattering-experiments
  Language:Python 14

• NFDI4Chem / nmrxiv

  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 natural product (NP) researchers by enabling storage, management, sharing and analysis of NMR data.

  nfdi4chemnmrnmr-data
  Language:JavaScript 14

• r-hyperspec / hyperSpec

  hyperSpec: Tools for Spectroscopy (R package)

  spectroscopyinfraredramanuv-visxrfhyperspectralimagingnmrr-packagedata-wrangling
  Language:R 12
• FarSeer-NMR

  Farseer-NMR / FarSeer-NMR

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

  biomolecularnmrprotein-protein-interactionprotein-structureproteins
  Language:Python 10
• ChemSharp

  JensKrumsieck / ChemSharp

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

  chemistryspectroscopycheminformaticscrystallographyeprnmrnmr-spectroscopyepr-spectroscopyuvvisuvvis-spectroscopycsharpbrukervarian3dchemdrawtu-braunschweigunityhacktoberfestchemsharphelix-toolkit
  Language:C# 10

• kev-m / pyCoilGen

  Magnetic Field Coil Generator for Python, ported from CoilGen

  magnetic-resonance-imagingmedical-physicsmrinmrphysicsmagnetic-field-solver
  Language:Python 10

• workflow4metabolomics / workflow4metabolomics

  Workflow4Metabolomics meta repository

  metabolomicsworkflow4metabolomicsgalaxy-projectlc-msnmrusegalaxy
  Language:HTML 10

• liningtonlab / madbyte

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

  pythonnmrmetabolomics
  Language:Python 9

• pnnl / nmrfit

  Quantitative NMR analysis through least-squares fit of spectroscopy data

  quantitative-nmrnuclear-magnetic-resonanceisotope-ratioparticle-swarm-optimizationoptimizationnmr-spectroscopynmr-quantitationnmrvoigt
  Language:Python 8
• soprano

  CCP-NC / soprano

  Soprano - a Python library to crack crystals!

  chemistrycomputational-chemistrycrystallographymachine-learningnmrphysics
  Language:Python 7

• fracpete / jcamp-dx

  Reference implemention of the IUPAC JCAMP-DX spectroscopy data standard. Fork of https://sourceforge.net/projects/jcamp-dx/

  javaspectralnirnmr
  Language:Java 7

• cheminfo / nmr-parser

  read and convert any NMR file

  nmrnmr-spectroscopynmr-parserparserbrukerjeoljcampjcamp-dx
  Language:JavaScript 6

• delsuc / PALMA

  repository associated with manuscript "PALMA, an improved algorithm for DOSY signal processing"

  laplace-transformnmrdosy-signal-processing
  Language:Jupyter Notebook 6

• DNPLab / DNPLab

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

  pythonnumpynmrnmr-spectroscopydnp-spectroscopyeprepr-spectroscopy
  Language:Python 6

• jwist / coffee

  Datasets of metabolic profiles of coffees from different species and origin

  coffeedatasetnmrmetabolic-profilingnirnirsmirinfraredgc-ms
  Language:R 6

• PPKE-Bioinf / consensx.itk.ppke.hu

  CoNSEnsX - Complience of NMR-derived Structural Ensembles with Experimental Data

  bioinformaticsbioinformatics-analysisensemblenmrwebserver
  Language:Python 6

• madssakre / blOCh

  Bloch's equations and Optimal Control for MRI and NMR applications

  mrinmrptxparallel-computingrf-pulses
  Language:MATLAB 5

• MoseleyBioinformaticsLab / nmrstarlib

  The nmrstarlib package is a Python library that facilitates reading and writing NMR-STAR formatted files.

  bioinformaticsbmrbnmrnmr-starpython
  Language:Python 5

• yongrenjie / penguins

  A Python 3 package for analysing and plotting NMR spectra.

  nmr-spectroscopynmrplotchemistry
  Language:Python 5

• Philliec459 / NMR-Log-Echo-Train-Inversion-in-Geolog-using-Scipy-Optimization

  This repository employs NMR log echo train inversion using Scipy optimization with Tikhonov regularization, which adds a penalty term equal to the sum of the squares of the parameters. This project has both a Jupyter Notebook as well as a Geolog project.

  nmrpetrophysics
  Language:Jupyter Notebook 4