nmr
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Scientific Computing for Chemists text for teaching basic computing skills to chemistry students using Python, Jupyter notebooks, and the SciPy stack. This text makes use of a variety of packages including NumPy, SciPy, matplotlib, pandas, seaborn, NMRglue, SymPy, scikit-image, and scikit-learn.
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Sep 16, 2024 - Jupyter Notebook
SpectroChemPy is a framework for processing, analyzing and modeling spectroscopic data for chemistry with Python
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Sep 17, 2024 - Python
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.
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May 12, 2022 - MATLAB
Visualization and Analysis of mass spectrometric and chromatographic data.
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Sep 16, 2024 - Java
R functions for the chemometric analysis of spectra
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Feb 3, 2024 - R
React component to display and process nuclear magnetic resonance (NMR) spectra.
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Sep 17, 2024 - TypeScript
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.
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Sep 21, 2020 - Jupyter Notebook
The MetaRbolomics book. A review of R packages in BioC, CRAN, gitlab and github.
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Mar 23, 2021 - TeX
A fast solid-state NMR spectrum simulation and analysis library.
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Sep 11, 2024 - Python
QE-GIPAW for Quantum-Espresso (official repository)
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Jul 16, 2024 - Fortran
ChemEx is an analysis program for chemical exchange detected by NMR.
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Sep 16, 2024 - Python
Galaxy tools for metabolomics maintained by Workflow4Metabolomics
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Jul 15, 2024 - R
FOSS Resources for Spectroscopy
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Aug 17, 2023 - JavaScript
NMRforMD is a python script for the calculation of NMR relaxation time T1 and T2 from molecular dynamics trajectory file.
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Mar 8, 2024 - Python
SPIKE a collaborative development for a FT-spectroscopy processing program.
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Sep 3, 2024 - Jupyter Notebook
BioEn - Bayesian Inference Of ENsembles
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Feb 6, 2024 - Python
Magnetic Field Coil Generator for Python, ported from CoilGen
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Jun 24, 2024 - Python
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.
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Sep 10, 2024 - JavaScript
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