metabodecon
Deconvolution and Alignment of 1d NMR Spectra
Description
A framework for deconvolution, alignment and postprocessing of 1-dimensional (1d) nuclear magnetic resonance (NMR) spectra, resulting in a data matrix of aligned signal integrals. The deconvolution part uses the algorithm described in Koh et al. (2009) <doi:10.1016/j.jmr.2009.09.003>. The alignment part is based on functions from the 'speaq' package, described in Beirnaert et al. (2018) <doi:10.1371/journal.pcbi.1006018> and Vu et al. (2011) <doi:10.1186/1471-2105-12-405>. A detailed description and evaluation of an early version of the package, 'MetaboDecon1D v0.2.2', can be found in Haeckl et al. (2021) <doi:10.3390/metabo11070452>.
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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 7, 2026
examples
Running massageExamples to create ‘metabodecon-Ex.R’ failed Error in file(out, "wt") : cannot open the connection Calls: <Anonymous> -> Rd2ex -> file In addition: Warning message: In file(out, "wt") : cannot open file '/tmp/Rtmp7DMrbf/file140bea65be607f/speaq_align.R': No space left on device Execution halted NONE
OK 12 OK · 0 NOTE · 0 WARNING · 0 ERROR · 0 FAILURE Apr 25, 2026
NOTE 11 OK · 3 NOTE · 0 WARNING · 0 ERROR · 0 FAILURE Apr 16, 2026
package dependencies
Package suggested but not available for checking: ‘mdrb’
package dependencies
Package suggested but not available for checking: ‘mdrb’
package dependencies
Package suggested but not available for checking: 'mdrb'
ERROR 10 OK · 3 NOTE · 0 WARNING · 1 ERROR · 0 FAILURE Apr 15, 2026
tests
Running 'testthat.R' [12s]
Running the tests in 'tests/testthat.R' failed.
Complete output:
> # This file is part of the standard setup for testthat.
> # It is recommended that you do not modify it.
> #
> # Where should you do additional test
...[truncated]...
└─base::lapply(...)
15. └─testthat (local) FUN(X[[i]], ...)
16. └─private$handle_error(msg, i)
17. └─cli::cli_abort(...)
18. └─rlang::abort(...)
Execution halted
package dependencies
Package suggested but not available for checking: ‘mdrb’
package dependencies
Package suggested but not available for checking: ‘mdrb’
package dependencies
Package suggested but not available for checking: 'mdrb'
NOTE 11 OK · 3 NOTE · 0 WARNING · 0 ERROR · 0 FAILURE Mar 10, 2026
package dependencies
Package suggested but not available for checking: ‘mdrb’
package dependencies
Package suggested but not available for checking: ‘mdrb’
package dependencies
Package suggested but not available for checking: 'mdrb'