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 13 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-windows-x86_64 | OK |
| r-oldrel-macos-arm64 | OK |
| r-oldrel-macos-x86_64 | OK |
| r-oldrel-windows-x86_64 | OK |
| 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 History
OK 13 OK · 0 NOTE · 0 WARNING · 0 ERROR · 0 FAILURE Jun 9, 2026
ERROR 12 OK · 0 NOTE · 0 WARNING · 1 ERROR · 0 FAILURE Jun 8, 2026
re-building of vignette outputs
Error(s) in re-building vignettes:
...
--- re-building ‘peak2d.Rmd’ using rmarkdown
Warning in file("", "w+b") :
cannot open file '/tmp/RtmpSru7cA/Rfe20fd54e5f796': No space left on device
Quitting from peak2d.Rmd:44-48 [unnamed-chunk-3]
~~~~~~~
...[truncated]...
No space left on device
Warning in file(con, "r") :
cannot open file '/tmp/Rtmp6z8WGl/filee1f4452d232b3': No such file or directory
Error in file(con, "r") : cannot open the connection
Calls: <Anonymous> -> cat -> readLines -> file
Execution halted
OK 12 OK · 0 NOTE · 0 WARNING · 0 ERROR · 0 FAILURE Apr 25, 2026
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