NEWS.md

In philipp-baumann/simplerspec: Soil and plant spectroscopic model building and prediction

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
• 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)

philipp-baumann/simplerspec documentation built on Oct. 3, 2023, 12:13 p.m.