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v0.7.0 #31

Merged
merged 60 commits into from
Jan 26, 2024
Merged

v0.7.0 #31

merged 60 commits into from
Jan 26, 2024

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ethanbass
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chromatographR 0.7.0

  • Updated correct_peaks function so it works properly for correcting retention times in peak lists.
  • Added fixed_levels argument to reshape_peaktable so features can be plotted in the order they're provided by the user.
  • Added option for summing split peaks using the merge_peaks function by selecting method = "sum".
  • Updated get_peaktable so that the use.cor argument works correctly (to use corrected retention times stored in a separate column).
  • Fixed mirror_plot so it can take numeric input for lambdas.
  • Changed default setting of verbose argument in correct_rt from FALSE
    to default setting.
  • Removed load_chroms function. Use read_chroms instead.
  • Eliminated spurious warning from attach_ref_spectra function.
  • Changed name of index argument in plot.peak_list to idx. The original argument is now deprecated.
  • Fixed bug affecting plot_purity argument in plot.peak_list.
  • Fixed bug in reshape_chroms so empty metadata column no longer appears.
  • The plot_spectrum function now includes the peak names when plotting spectra.
  • Fixed correct_rt so it no longer requires user-provided lambdas for 1D chromatograms.
  • Added subset.peak_table function for easily subsetting peak_tables (e.g. to exclude specific
    peaks or samples).
  • Added what argument for plot_all_spectra (e.g. to plot multiple spectra at a particular retention time).

Refactoring of cluster_spectra function:

  • For simplicity, cluster_spectra now requires reference spectra to be attached to peak table.
  • Accordingly, the chrom_list argument is no longer needed.
  • Saving to RDS is now turned off by default.
  • The pvclust package is now suggested instead of being required.

Updates to vignette and documentation

  • Suggest numeric input to lambdas instead of character input to reduce unnecessary confusion.
  • Made other small changes to text of vignette to (hopefully) improve clarity.
  • Added a short section on the attachment of reference spectra.

ethanbass and others added 30 commits December 10, 2023 12:24
- cloned predict ptw function
- changed default verbosity to getOption("verbose")
-added `transfer_class` argument to transfer_metadata
- allow transfer_metadata` to work with `ptw_list`
try to get eliminate mysterious 0xa font warnings
- Eliminated extraneous code.
- Now requires reference spectra to be attached to peaktable object.
- Accordingly, the `chrom_list` argument is no longer needed.
- No longer saves RDS by default.
- Use `message` instead of `print` for verbose output.
- Make `pvclust` suggested instead of required.
- expanded documentation of several functions
- bump to v0.7.0
also fixed "purity" plot in plot_peak.list
@ethanbass ethanbass merged commit 708ab3a into master Jan 26, 2024
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