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updated 11 days ago

icoshift - interval correlation optimized shifitng by Francesco Savorani

An advanced tool for dealing with & solving signal misalignment in all kind of spectra-like datasets (alignment, preprocessing, chemometrics)

icoshift.m

icoshiftdemo.m

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updated 18 days ago

Find Core Toolbox, version 2.0 by David Snyder

MATLAB implementation of the FindCore and FindCore2 algorithms (toolbox, biotech, nmr)

add2pdb_ensemble(pdb_conformations,collected_conformers_in)

deflatten_pdb_conformations(flat_pdb_conformations, num_m...

dlmcell(file,cell_array,varargin)

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updated 11 months ago

First order coupling diagram by Nils Nyberg

Makes good looking coupling diagrams for NMR-spectroscopy. (nmr)

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updated 1 year ago

spin echo simulation by Maxim Vedenyov

NMR, 90,180 deg rotations (spin, echo, nmr)

h=create_3d_arrow(r,v,varargin)

w=update_3d_arrow(h,r,v,varargin)

test_res_many.m

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updated 1 year ago

Nuclear magnetic resonance simulation by Maxim Vedenyov

In classics approximation (nmr, nuclear, magnetic)

h=create_3d_arrow(r,v,varargin)

w=update_3d_arrow(h,r,v,varargin)

make_gif.m

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updated 1 year ago

RBNMR by Nils Nyberg

Read, plot and handle Bruker NMR-data (nmr)

addsampleinfo(A,xlfile,uk)

plotbnmr(A,varargin)

rbnmr(D,silent,search)

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updated almost 2 years ago

Bloch Equation Vector Diagram Simulation Toolbox by Robert McCarrick

Two functions that carry out pulses and evolution time periods for an array of spins. (simulation, bloch equations, magnetic resonance)

[Spinsout Sim]=evolution(Spins,Sim)

[Spinsout Sim]=pulse(Spins,Sim)

3pulse.m

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updated 3 years ago

Multi-FindCore Toolbox by David Snyder

Extends FindCore Toolbox to cluster a set of structural models and superimpose each cluster (statistics, protein structure, biotech)

boltzmann_sample(energies, temperature, sample_size_range...

classify_data(sample,centers,distfun)

create_multiensemble(ensemble_in,energies,temperature,var...

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updated almost 4 years ago

Covariance NMR Toolbox by David Snyder

A collection of MATLAB functions implementing common covariance NMR processing methods (chemistry, nmr, biotech)

Plot2DSpec(xppm, yppm, spec_data, spec_axes, init_contour...

apply_mask(X, X_axes, varargin)

covar(varargin)

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updated 4 years ago

Wigner rotations of 2nd rank spherical tensor by Kresten

This function will rotate a 2nd rank spherical tensor between different coordinate systems. (nmr, wigner rotations, reduced wigner matrix)

d_matrix=dEuler(alpha,beta,gamma)

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updated 8 years ago

NMR properties by Peter Volegov

Returns NMR properties of the isotopes (chemistry, physics, nmr)

isotopes(varargin)

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