Movatterモバイル変換

corr2D 1.0.3

Moved package profr and xtable to Suggests. They are optionally usedto check corr2ds performance and are thus not essential to thepackage.

Moved package rgl to Suggests as the future of OpenGL is uncertain.rgl is used as an optional preview in corr2d and is thus not essentialto the package.

Added publication in Journal of Statistical Software as preferredcitation. The publication is a good start for newcomers to the field of2D correlation spectroscopy (in R)!

Added internal ‘testthat’ tests to corr2D to easier checkcorrelation results during package development.
Added a default print() method for corr2d objects (plot.default()for now).
Changed plot_corr2d() to use plot() instead of plot.default() toenable method dispatch.
Fixed a small error with the calculation of reference spectrum 2(Ref2) if reference spectrum 1 (Ref1) is not present (Thanks to BettinaGruen).

Added 2T2D correlation analysis to the package. Function uses theapproach described by I. Noda (2018) <DOI:https://doi.org/10.1016/j.molstruc.2018.01.091>.
A freshly published paper at The Journal of Statistical Software wasadded as a vignette. This will be updated in the future to also includedescriptions of new functions.
Added citation referencing the published paper at The Journal ofStatistical Software.

Added 2D codistribution analysis to the packages functions. Functionuses the approach described by I. Noda (2014) <DOI:https://doi.org/10.1016/j.molstruc.2014.01.024>.
Rewrote the function plot_corr2d() for better control about the plotappearance. Introduced the graphical parameters “lwd”, “lwd.axis”,“lwd.spec”, “col”, “col.axis”, “col.lab”, “cex.axis”, “cex.lab”,“cex.leg”, “font.axis” and “font.lab” which are/are derived from “par”.“at.xaxs”/“at.yaxs” and “label.xaxs”/“label.yaxs” allow control over theaxes ticks and their labels. “line.xlab”/“line.ylab” control theposition of the axes label.

Rewrote the function plot_corr2d(): The graphical parametersspecified at “…” are now partly transferred to all parts of the plot,not just the main screen.
Cleaned up the image.plot() code inside plot_corr2d().
Fixed a bug which prevented the use of an individual color palettein plot_corr2din3d().
Changed the default color palette in plot_corr2din3d() fromfields::timcolors() to colorspace::diverge_hcl(). This change shouldhelp to improve the default graphics quality.

Corrected the default value for the normalization factor. It’s nowthe number of perturbation variables which is NROW() of Mat1.
Added error massages to all functions.
Rewrote the function sim2ddata() to allow to set C and Camp NULL. Inthat case only the first order reaction A -> B will be simulated andsampled.

Added the function sim2ddata to simulate artificial data.
Fixed the plotting of the reference spectra on the 2D correlationspectra. Before the reference spectra used an arbitrary x-axis. Now theyuse their correct spectral variables for plotting. 2D correlation peaksshould now align with their 1D counterparts in the referencespectra.
Rewrote the interpolation of the perturbation variables to no longeruse the ineffective cbind in a for loop. Instead apply and sapply arenow used instead.
The interpolated perturbation variables are now saved when theperturbation values get interpolated.
Cleaned up some left/right confusions in the documentation ofplot_corr2d.

A new plot after a call of plot_corr2d() is plotted inside the mainpart. It’s a consequence of keeping the split.screen of the main partactive for interactive data readout and manipulation.