chromatographR-package

chromatographR

package

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.

Package:	chromatographR
Type:	Package
Version:	0.4.4
Date:	2022-08-23

chromatographR-package: chromatographR

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