NMR.Utils-package: NMR.Utils: Importing and processing Bruker NMR data
In jmstrat/NMR.Utils: Importing and processing Bruker NMR data

Description Importing NMR data In situ NMR data Fitting in situ NMR data Animations Author(s) See Also

Contains functions to automatically import, process and plot Bruker NMR data. Primarily designed to speed up the processing of in-situ electrochemical experiments.

Use the function read.nmr to import 1D or 2D nmr data. Use plot or iplot to plot the data.

Import the NMR data using read.nmr; import the echem data using read.echem.
Set the time for each scan using storeOffsets. These times can be automatically generated from an ATMC log file using read.ATMC or without a log file using noATMoffsets.
Combine the NMR and echem data with associate_echem_with_nmr.
If complex, data can then be phased (apkpseudo2d), and made real (makeReal).
Baseline subtraction can be performed using make_background OR correct_baseline
Use plot to plot the data – see plot.nmr2dinsitu.data.object for options.

Any / all of these steps can be performed graphically using the command insitu_gui or any of the interactive family of commands (interactiveImport, interactivePhase, interactiveBaseline and interactivePlotting).
Data can be exported as a csv file using the export function.

Import and process the data as described in the in situ NMR section. Note that it is very important that the baseline is 0 for fitting, if your baseline is reasonably flat the command data = correct_baseline(data, method="modpolyfit",degree=1) will fit a straight line to the data. Otherwise consider using interactiveBaseline.

Create a fit object using new_fit, e.g.
fit = new_fit(integration_range=c(-50, 50))

Create one or more peaks using new_model, e.g.:
electrolyte = new_model(pseudoVoigt, height=1e6, centre=0.2, hwhm=2.0, shape=0.5)

Define which parameters of the model will be fitted using add_constraint_to_model, e.g.:
electrolyte = add_constraint_to_model(electrolyte, parameter='height', constraint_type='vary', constraint=1e5)

Add each model to the fit using add_model_to_fit, e.g.:
fit = add_model_to_fit(fit, electrolyte)

Run the fit using run_fit_for_data.

Results are available in the fit object under result, e.g. fit$result. These can be exported to a csv file using export. A simple plot can be made using plot(fit), or an animation as described below.