fitnmr
Multidimensional Nuclear Magnetic Resonance Peak Fitting and Analysis
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.
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CRAN Check Status
Show all 14 flavors
| Flavor | Status |
|---|---|
| r-devel-linux-x86_64-debian-clang | OK |
| r-devel-linux-x86_64-debian-gcc | OK |
| r-devel-linux-x86_64-fedora-clang | OK |
| r-devel-linux-x86_64-fedora-gcc | OK |
| r-devel-macos-arm64 | OK |
| r-devel-windows-x86_64 | OK |
| r-oldrel-macos-arm64 | NOTE |
| r-oldrel-macos-x86_64 | NOTE |
| r-oldrel-windows-x86_64 | ERROR |
| r-patched-linux-x86_64 | OK |
| r-release-linux-x86_64 | OK |
| r-release-macos-arm64 | OK |
| r-release-macos-x86_64 | OK |
| r-release-windows-x86_64 | OK |
Check details (4 non-OK)
installed package size
installed size is 9.7Mb
sub-directories of 1Mb or more:
doc 5.2Mb
extdata 3.9Mb
installed package size
installed size is 9.7Mb
sub-directories of 1Mb or more:
doc 5.2Mb
extdata 3.9Mb
installed package size
installed size is 9.7Mb
sub-directories of 1Mb or more:
doc 5.2Mb
extdata 3.9Mb
re-building of vignette outputs
Error(s) in re-building vignettes: --- re-building 'peak2d.Rmd' using rmarkdown --- finished re-building 'peak2d.Rmd' --- re-building 'peak2d_scripts.Rmd' using rmarkdown Warning in par(x) : calling par(new=TRUE) with no plot Warning in par(x) : calling par(new=TRUE) with no plot Warning in par(x) : calling par(new=TRUE) with no plot Warning in par(x) : calling par(new=TRUE) with no plot File fit/noise_histograms.png not found in resource path Error: processing vignette 'peak2d_scripts.Rmd' failed with diagnostics: pandoc document conversion failed with error 99 --- failed re-building 'peak2d_scripts.Rmd' --- re-building 'timeseries1d.Rmd' using rmarkdown --- finished re-building 'timeseries1d.Rmd' SUMMARY: processing the following file failed: 'peak2d_scripts.Rmd' Error: Vignette re-building failed. Execution halted
Check History
ERROR 6 OK · 2 NOTE · 0 WARNING · 1 ERROR · 0 FAILURE Mar 20, 2026
installed package size
installed size is 9.7Mb
sub-directories of 1Mb or more:
doc 5.2Mb
extdata 3.9Mb
installed package size
installed size is 9.7Mb
sub-directories of 1Mb or more:
doc 5.2Mb
extdata 3.9Mb
installed package size
installed size is 9.7Mb
sub-directories of 1Mb or more:
doc 5.2Mb
extdata 3.9Mb
NOTE 3 OK · 2 NOTE · 0 WARNING · 0 ERROR · 0 FAILURE Mar 19, 2026
installed package size
installed size is 9.7Mb
sub-directories of 1Mb or more:
doc 5.2Mb
extdata 3.9Mb
installed package size
installed size is 9.7Mb
sub-directories of 1Mb or more:
doc 5.2Mb
extdata 3.9Mb