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
<http://terpconnect.umd.edu/~toh/spectrum/PeakFindingandMeasurement.htm>.
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  [aut,
cre] |
| Maintainer: |
Ethan Bass <ethanbass at gmail.com> |
| BugReports: |
https://github.com/ethanbass/chromatographR/issues |
| License: |
GPL-2 | GPL-3 [expanded from: GPL (≥ 2)] |
| URL: |
https://ethanbass.github.io/chromatographR/ |
| NeedsCompilation: |
no |
| Language: |
en-US |
| Citation: |
chromatographR citation info |
| Materials: |
README NEWS |
| In views: |
ChemPhys |
| CRAN checks: |
chromatographR results |
Documentation:
Downloads:
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