Utilities for seed-independent multidimensional nonuniform sampling
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Updated
Jul 4, 2021 - C
Utilities for seed-independent multidimensional nonuniform sampling
Bash script for automatic renaming of Bruker NMR datasets with problematic names (ending-in-a-period, identical-to-another-except-for-case) once the data is finished acquiring.
Statistical model(s) for the prediction of NMR one-bond proton-carbon coupling constants to aid in computer assisted structure elucidation. The models are based on quantitative structure property descriptors calculated from mined literature data. Predictions were benchmarked against one-bond proton-carbon values computed via a quantum-mechanical…
Variational Bayes for the time-domain NMR model
Chemical Structure Elucidation with ML
emacs mode for editing bruker ppg pulse sequences
JCAMP-DX file converter for iOS
Web apps using streamlit mostly for NMR related calculations.
DOSY-based natural product dereplication (DEREP-NP-DOSY)
SI page for Revving up 13C NMR shielding predictions across chemical space: benchmarks for atoms-in-molecules kernel machine learning with new data for 134 kilo molecules
An R package containing packages able to normalise NMR spectra derived from urine samples of different dilutions to produce more accurate and robust results from multivariate statistical analysis.
Output csv file of experimental parameters and durations from a given directory containing Bruker NMR files
A simple python script to convert Brucker NMR time domain data (ser/fid) to Numpy array and vice versa.
Kern Lab website
A small vim plugin for Bruker NMR pulse programmes.
Install Ensemble Suite (NMR software) into a Linux container
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