ethanbass/chromatographR: v0.4.5

Published January 31, 2023 | Version v0.4.5

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chromatographR 0.4.5 New features

Fixed bug causing mismatched time axes (and improper alignment of chromatograms) after variable penalty dynamic time warping (VPdtw).
Added reshape_chroms function for converting chromatograms to "long" format.
Added export.peaktable function to easily write peak_table to csv or xlsx.
Added get_purity function for assessing peak purity.
Allow multiple peaks as arguments to plot.peaktable.
Added functions for plotting traces and spectra with plotly: plotly_trace and plotly_spec.
Fixed preprocess so it will no longer try to interpolate along columns for 2D data.
Added stand-alone boxplot function for peak_table objects.
Fixed bug in attach_metadata that could result in disordered rows.
Changed fit_peaks function and syntax (see below).
Added a new class (ptw_list) and plotting function for lists of ptw alignment objects.
Added plot_it argument in correct_rt for plotting alignments.
Added VPdtw as a dependency (instead of being only suggested).
Adjusted cluster_spectra and combine_peaks functions so messages can be suppressed with verbose == FALSE.
Fixed occasional test failure on MKL server by skipping cluster_spectra test on CRAN.
Updated find_peaks function with more and better smoothing options. The defaults smoothing is slightly changed. Find peaks will now do gaussian smoothing by default with
Added progress_bar option to get_peaks and correct_rt.
Improved error handling in plot.peaklist.
Minor updates to vignette.

Changes to fit_peaks function:

Simplified logic in fit_peaks function.
Modified fit_peaks syntax so it now takes a matrix (x) and a wavelength (lambda) instead of a numeric vector (y).
Incorporated assessment of peak purity during peak fitting.
Added wavelength (lambda) to peak_list and peak_table metadata.
Fixed bug to allow fitting of a single peak with fit_peaks.

Files

Name	Size	Download all
ethanbass/chromatographR-v0.4.5.zip md5:b08e0f5f4aa63b1dc2c2bfe48a460e3a	2.6 MB	Preview Download

Is supplement to: https://github.com/ethanbass/chromatographR/tree/v0.4.5 (URL)