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fitnmr  

Multidimensional Nuclear Magnetic Resonance Peak Fitting and Analysis
View on CRAN: Click here


Download and install fitnmr package within the R console
Install from CRAN:
install.packages("fitnmr")

Install from Github:
library("remotes")
install_github("cran/fitnmr")

Install by package version:
library("remotes")
install_version("fitnmr", "1.0")



Attach the package and use:
library("fitnmr")
Maintained by
Colin Smith
[Scholar Profile | Author Map]
All associated links for this package
First Published: 2026-03-19
Latest Update: 2026-03-19
Description:
Tools for fitting and analyzing 1D-4D nuclear magnetic resonance spectra with analytical models of peak shapes and peak groups. The package reads spectra in 'NMRPipe' format, builds constrained parameter structures for chemical shifts, line widths, scalar couplings, volumes, and phases, and performs nonlinear least-squares optimization for iterative peak discovery or simultaneous fits across multiple spectra. It also provides methods for visualization, preprocessing, and kinetic analysis of 1D time-series data, including automated phase optimization, solvent suppression, time-domain correction for frequency shifts and line broadening, modeling spectra as linear combinations of two component spectra, and exponential rate fitting.
How to cite:
Colin Smith (2026). fitnmr: Multidimensional Nuclear Magnetic Resonance Peak Fitting and Analysis. R package version 1.0, https://cran.r-project.org/web/packages/fitnmr. Accessed 24 Oct. 2026.
Previous versions and publish date:
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Full fitnmr package functions and examples
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