Package: fitnmr
Version: 1.0
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
Encoding: UTF-8
RoxygenNote: 7.3.3
Suggests: knitr, rmarkdown, bookdown, gslnls
VignetteBuilder: knitr
NeedsCompilation: no
Packaged: 2026-03-14 17:35:46 UTC; colin
Author: Colin Smith [aut, cre]
Maintainer: Colin Smith <colin.smith@wesleyan.edu>
Repository: CRAN
Date/Publication: 2026-03-19 14:50:29 UTC
Built: R 4.5.3; ; 2026-07-01 02:55:36 UTC; windows
