chromatographR: Chromatographic Data Analysis Toolset

Tools for high-throughput analysis of HPLC-DAD/UV chromatograms (or similar data). Includes functions for preprocessing, alignment, peak-finding and fitting, peak-table construction, data-visualization, etc. Preprocessing and peak-table construction follow the rough formula laid out in alsace (Wehrens, R., Bloemberg, T.G., and Eilers P.H.C., 2015. <doi:10.1093/bioinformatics/btv299>. Alignment of chromatograms is available using parametric time warping (ptw) (Wehrens, R., Bloemberg, T.G., and Eilers P.H.C. 2015. <doi:10.1093/bioinformatics/btv299>) or variable penalty dynamic time warping (VPdtw) (Clifford, D., & Stone, G. 2012. <doi:10.18637/jss.v047.i08>). Peak-finding uses the algorithm by Tom O'Haver <>. Peaks are then fitted to a gaussian or exponential-gaussian hybrid peak shape using non-linear least squares (Lan, K. & Jorgenson, J. W. 2001. <doi:10.1016/S0021-9673(01)00594-5>). See the vignette for more details and suggested workflow.

Version: 0.4.4
Depends: R (≥ 3.5.0)
Imports: chromConverter, dynamicTreeCut, fastcluster, graphics, grDevices, lattice, methods, minpack.lm, parallel, ptw, pvclust, scales, smoother, stats, utils
Suggests: knitr, rmarkdown, spelling, testthat (≥ 3.0.0), vdiffr, VPdtw
Published: 2022-08-24
Author: Ethan Bass ORCID iD [aut, cre]
Maintainer: Ethan Bass <ethanbass at>
License: GPL-2 | GPL-3 [expanded from: GPL (≥ 2)]
NeedsCompilation: no
Language: en-US
Citation: chromatographR citation info
Materials: README NEWS
In views: ChemPhys
CRAN checks: chromatographR results


Reference manual: chromatographR.pdf
Vignettes: chromatographR


Package source: chromatographR_0.4.4.tar.gz
Windows binaries: r-devel:, r-release:, r-oldrel:
macOS binaries: r-release (arm64): chromatographR_0.4.4.tgz, r-oldrel (arm64): chromatographR_0.4.4.tgz, r-release (x86_64): chromatographR_0.4.4.tgz, r-oldrel (x86_64): chromatographR_0.4.4.tgz
Old sources: chromatographR archive


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