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.
| Version: | 1.0 |
| Imports: | minpack.lm, abind, Matrix, methods |
| Suggests: | knitr, rmarkdown, bookdown, gslnls |
| Published: | 2026-03-19 |
| DOI: | 10.32614/CRAN.package.fitnmr (may not be active yet) |
| Author: | Colin Smith [aut, cre] |
| Maintainer: | Colin Smith <colin.smith at wesleyan.edu> |
| License: | GPL-3 |
| URL: | https://github.com/smith-group/fitnmr/, https://smith-group.github.io/fitnmr/ |
| NeedsCompilation: | no |
| Citation: | fitnmr citation info |
| CRAN checks: | fitnmr results |
| Reference manual: | fitnmr.html , fitnmr.pdf |
| Vignettes: |
Automated 2D Peak Fitting Code (source, R code) Automated 2D Peak Fitting Scripts (source, R code) 1D Time Series Preprocessing/Two-State Fitting (source, R code) |
| Package source: | fitnmr_1.0.tar.gz |
| Windows binaries: | r-devel: not available, r-release: not available, r-oldrel: not available |
| macOS binaries: | r-release (arm64): not available, r-oldrel (arm64): fitnmr_1.0.tgz, r-release (x86_64): not available, r-oldrel (x86_64): fitnmr_1.0.tgz |
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