fit_pls(): Fixed the join of predicted vs. measured values when choosing
evaluation with cross-validation; now predictions and model evaluation
statistics are reported at best ncomp. Instead of an dplyr::inner_join(),
all cross-validated predictions were done with dplyr::anti_join(),
specifically when using evaluation_method == "resampling" together with
tuning_method == "resampling". This resulted in predictions incorrectly
being aggregated for all tested but not best ncomp (calculated in caret).
Thus, also the cross-validation metrics were not correctly reported what
should have been the case at optimal ncomp derived based on resampling and
model tuning. The fix now correctly does an inner join, so that only the
values at best ncomp are extracted and used for the evaluation statistics.
This is also shown on the resulting plot outputs.soilspec_yamsys.gather_spc(): Consolidate the documentation with details on how data are matched from list and gathered into a spectra tibble.resample_spc() now supports flexible spectra and x-axis types as inputs. Its
interface has been carefully augmented without breaking previous
functionality (#9
column_in specifies the string or name (unquoting support)
of the input column that contains the list of spectra. The following
spectrum types, which are automatically matched against the list-column that
contains the corresponding x-unit value vectors, are currently supported:
spc (raw or unprocessed spectra), spc_rs (resampled spectra),
spc_mean (mean spectra), spc_nocomp (spectra prior atmospheric
compensation), sc_sm (single channel sample spectra), sc_rf (single
channel reference spectra), spc_pre (preprocessed spectra).interpol_method specifying the interpolation method is
introduced. Default is "linear" to achieve identical results with both
prospectr v0.1.0 and v0.2.0. The current CRAN prospectr v0.2.0 has changed
the default of interpol to "spline". The previous resample_spc()
unfortunatelty did not explicitly state the method internally, and relied
on the default instead. The measures taken ensure downward compatibility of
resample_spc() with previous versions of prospectr and simplerspec.Add UTF-8 support to DESCRIPTION because roxygen2 version 7.1.0 requires it.
{fledge} for tracking and communicating the simplerspec
development process in NEWS.read_opus_bin_univ(): Add support for Bruker files that have undefined PLF value (:= NULL)NEWS.md file to track changes to the package