README.md

FitNMR

Installation

The latest developmental version of FitNMR can be installed by running the following command from within R. Before doing so, you should make sure that you have a writable library directory set using the .libPaths() command.

source("https://raw.githubusercontent.com/r-lib/remotes/master/install-github.R")$value("Smith-Group/fitnmr")

Installing fitnmr in this way will not include the vignettes. To read those, you must install one of the forthcoming release packages, or view them online as described below.

Usage

An example of how to use FitNMR for 2D peak fitting can be found in the Automated 2D Peak Fitting vignette. If you are not comfortable with using R at the command line, we plan to very soon add a set of prewritten scripts that handle 2D peak identification and refitting across multiple spectra. All you will need to do is adjust a few settings in each script to do automatic fitting of 2D spectra.

For a roadmap describing the different categories of functions available, see the FitNMR Package Overview.

To get documentation for individual functions from within R, use the following commands:

library(fitnmr)
?read_nmrpipe

To get an HTML listing of all the function-level documentation, you can run:

help.start()

After doing so, navigate to the "Packages" page, then click the "fitnmr" package.

If you are new to R, chapters 1, 2, 5, and 6 of An Introduction to R are highly recommended.

License

FitNMR is released under the GNU Public License version 3.0.



Smith-Group/fitnmr documentation built on Jan. 28, 2020, 12:09 a.m.