# simplerspec 0.2.1 - `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. # simplerspec 0.2.0 - Add new example data set `soilspec_yamsys`. - `gather_spc()`: Consolidate the documentation with details on how data are matched from list and gathered into a spectra tibble. # simplerspec 0.1.0.9001 * `resample_spc()` now supports flexible spectra and x-axis types as inputs. Its interface has been carefully augmented without breaking previous functionality ([#9](https://github.com/philipp-baumann/simplerspec/issues/9) * New argument `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). * New argument `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. * The arguments gain more defensive checks inside the function (supplied types and presence of objects in spectra). * The function components and the help are updated accordingly. Clearer vocabulary to describe the functionality and more consistent terminology for physical quantities and R objects are used. * Add UTF-8 support to DESCRIPTION because roxygen2 version 7.1.0 requires it. # simplerspec 0.1.0.9000 * Start using Kirill's `{fledge}` for tracking and communicating the simplerspec development process in `NEWS`. # simplerspec 0.1.0 * Added a `NEWS.md` file to track changes to the package # simplerspec 0.1.0.1 * `read_opus_bin_univ()`: Add support for Bruker files that have undefined `PLF` value (`:= NULL`)