Chromatographic Data Analysis Toolset
Details
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 relies on the algorithm suggested by Tom O'Haver in his Pragmatic Introduction to Signal Processing. 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 ). More details on package usage and a suggested workflow can be found in the vignette.