Mjeppesen: /* Example 1: 1D NMR Processing to Matrix Export */

2024-08-12T23:34:16Z

Example 1: 1D NMR Processing to Matrix Export

Mjeppesen: Created page with "=Example Scripts for Various MVAPACK Patterns= ''Note: Patterns may be sensitive to file location and path variables.'' ===Example 1: 1D NMR Processing to Matrix Export=== '''''%%''''' indicates comment line. All lines can be copied and pasted to terminal. `%% Start file extraction from 1D NMR files located in nmrdata sub directory filenames = glob("nmrdata/*"); [F.data, F.parms] = loadnmr(filenames); %% Apply apodization and zero fills apodizationWindowFunction..."`


2024-08-12T23:33:18Z
Created page with "=Example Scripts for Various MVAPACK Patterns= ''Note: Patterns may be sensitive to file location and path variables.''  ===Example 1: 1D NMR Processing to Matrix Export=== '''''%%''''' indicates comment line. All lines can be copied and pasted to terminal.  <code> %% Start file extraction from 1D NMR files located in nmrdata sub directory filenames = glob("nmrdata/*"); [F.data, F.parms] = loadnmr(filenames); %% Apply apodization and zero fills apodizationWindowFunction..."
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=Example Scripts for Various MVAPACK Patterns=

''Note: Patterns may be sensitive to file location and path variables.''



===Example 1: 1D NMR Processing to Matrix Export===

'''''%%''''' indicates comment line. All lines can be copied and pasted to terminal.



<code>

%% Start file extraction from 1D NMR files located in nmrdata sub directory

filenames = glob("nmrdata/*");

[F.data, F.parms] = loadnmr(filenames);

%% Apply apodization and zero fills

apodizationWindowFunction = @expwindow);

F.data = apodize(F.data, F.parms, apodizationWindowFunction);

zeroFills = 2;

F.data = zerofill(F.data, F.parms, 2);

%% Fourier transform and phase

[S.data,S.ppm] = nmrft(F.data,F.parms);

phaseObjective = @simplex_entropy;

[S.data, S.phc0, S.phc1] = autophase(S.data, F.parms, phaseObjective);

%% Remove unreal portion and align spectra

X.data = realnmr(S.data, F.parms);

X.ppm = S.ppm;

X.data = icoshift(X.data, X.ppm);

%% Save matrix as csv

csvwrite("DataMatrix.csv", X.data);

csvwrite("ChemicalShiftsData.csv", X.ppm);

← Older revision		Revision as of 23:34, 12 August 2024
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	<code>		<code>
	%% Start file extraction from 1D NMR files located in nmrdata sub directory		%% Start file extraction from 1D NMR files located in nmrdata sub directory<br>
	filenames = glob("nmrdata/*");		filenames = glob("nmrdata/*");<br>
	[F.data, F.parms] = loadnmr(filenames);		[F.data, F.parms] = loadnmr(filenames);<br>
	%% Apply apodization and zero fills		%% Apply apodization and zero fills<br>
	apodizationWindowFunction = @expwindow);		apodizationWindowFunction = @expwindow);<br>
	F.data = apodize(F.data, F.parms, apodizationWindowFunction);		F.data = apodize(F.data, F.parms, apodizationWindowFunction);<br>
	zeroFills = 2;		zeroFills = 2;<br>
	F.data = zerofill(F.data, F.parms, 2);		F.data = zerofill(F.data, F.parms, 2);<br>
	%% Fourier transform and phase		%% Fourier transform and phase<br>
	[S.data,S.ppm] = nmrft(F.data,F.parms);		[S.data,S.ppm] = nmrft(F.data,F.parms);<br>
	phaseObjective = @simplex_entropy;		phaseObjective = @simplex_entropy;<br>
	[S.data, S.phc0, S.phc1] = autophase(S.data, F.parms, phaseObjective);		[S.data, S.phc0, S.phc1] = autophase(S.data, F.parms, phaseObjective);<br>
	%% Remove unreal portion and align spectra		%% Remove unreal portion and align spectra<br>
	X.data = realnmr(S.data, F.parms);		X.data = realnmr(S.data, F.parms);<br>
	X.ppm = S.ppm;		X.ppm = S.ppm;<br>
	X.data = icoshift(X.data, X.ppm);		X.data = icoshift(X.data, X.ppm);<br>
	%% Save matrix as csv		%% Save matrix as csv<br>
	csvwrite("DataMatrix.csv", X.data);		csvwrite("DataMatrix.csv", X.data);<br>
	csvwrite("ChemicalShiftsData.csv", X.ppm);		csvwrite("ChemicalShiftsData.csv", X.ppm);<br>
			</code>

Example Scripts - Revision history

Mjeppesen: /* Example 1: 1D NMR Processing to Matrix Export */