Package: fitnmr
Version: 1.1
Title: Multidimensional Nuclear Magnetic Resonance Peak Fitting and
        Analysis
Authors@R: c(person("Colin", "Smith", role=c("aut", "cre"),
                    email = "colin.smith@wesleyan.edu"))
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.
License: GPL-3
URL: https://github.com/smith-group/fitnmr/,
        https://smith-group.github.io/fitnmr/
Imports: minpack.lm, abind, Matrix, methods, R6
Encoding: UTF-8
RoxygenNote: 7.3.3
Suggests: knitr, rmarkdown, bookdown, gslnls, testthat (>= 3.0.0)
VignetteBuilder: knitr
Config/testthat/edition: 3
Repository: https://smith-group.r-universe.dev
Date/Publication: 2026-05-13 15:17:15 UTC
RemoteUrl: https://github.com/smith-group/fitnmr
RemoteRef: HEAD
RemoteSha: 3e9bb7d758c8b5b9f00b77d3bcd579088475466c
NeedsCompilation: no
Packaged: 2026-07-12 05:36:08 UTC; root
Author: Colin Smith [aut, cre]
Maintainer: Colin Smith <colin.smith@wesleyan.edu>