Release Notes Version 5 5

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Version 5.5 of PLS_Toolbox and Solo was released in November, 2009.

For general product information, see PLS_Toolbox Product Page. For information on Solo, see Solo Product Page.

NEW FEATURES

Model Building

  • Correlation Spectroscopy GUI added with unique pure component decomposition features to identify correlated spectral components.
  • Multivariate Curve Resolution by Alternating Least Squares (MCR-ALS) default algorithm is 15-25 times faster than in previous versions.
  • Direct Scores PLS (DSPLS) algorithm available in PLS (dspls).
  • Automatic correction of regression model bias and slope based on test data (correctbias). NOTE: PLS_Toolbox only - not yet available in Solo
  • Bias and R^2 information available for all steps of model building (calibration, cross-validation, validation)
  • Improved automatic component selection in PCA models.
  • Additional tests for poor choices of preprocessing with certain model types (e.g. CLS).
  • User information stored with each model (as history information).

Loadings Plots

  • Selectivity ratio (variable selection information) added as calculated statistic for PLS PCR and MLR models (sratio).

Scores Plots

  • KNN Score Distance metric available in scores plots of PLS, PCR, and PCA (knnscoredistance).
  • Improved handling of class modifications.

Preprocessing

  • Kaiser Optical Systems HoloReact method importer to create preprocessing from band-area methods (hrmethodreadr).
  • GLSW/EPO: add "meancenter" option to better handle orthogonalization to specific clutter matrix, plus improved help (glsw).
  • Improved memory and speed performance for various preprocessing methods.
  • Custom SpectraQuant Filtering algorithm for background correction (available only through Applied Instrument Technologies (AIT))

Importers/Exporters

  • Experiment File Importer - reads file containing filenames and reference measurement data and imports the corresponding files and data into Analysis GUI. Automatically assigns the data to X and Y and to calibration and validation blocks (experimentreadr).
  • Hamilton Sundstrand PIONIR PDF file importing added (pdfreadr).
  • Horiba JY file importer performance and support for large files improved (hjyreadr).
  • SPC file importer reads file comments (spcreadr).
  • Support for combining multiple DataSets. Selecting multiple items in Workspace Browser provides access to new "combine" menu option.
  • XY file importing performance improved (xyreadr).
  • XML importing/exporting support and performance improved (parsexml / encodexml).
  • Improved support for manual parsing of CSV files (xclreadr).
  • Export Data to Analect Spectral Files (ASF) (writeasf).
  • Export Data to simple CSV file format for non-DataSet objects (writecsv).
  • Export regression Models to CPSA32/PC80 .tbl format (available only through Hamilton Sundstrand).

Other Enhancements

  • Plot Controls: Full access to all items in a DataSet (no longer limited by number of rows or columns)
  • BoxPlot: new box plot function (PLS_Toolbox only) to allow better coexistance with Statistics Toolbox (R) from The Mathworks (boxplot)
  • Toolbars: Toolbars are now present on most interfaces and plots to make standard actions and interaction between GUIs easier.
  • TrendTool: Improved interactivity and functionality.
  • Model Cache: Improved performance and support for new information in models and DataSets.
  • InfoBox: New File/Save menu option.
  • DataSet Object: Add ability to log user comments to history.
  • DataSet Object: Add uniqueID field and support.


NEW FUNCTIONS AND FILES

boxplot - Box plot showing various statistical properties of a data matrix.
correctbias - Automatically adjust regression model for bias and slope errors.
corrspecgui - Interactive GUI to perform correlation spectroscopy.
dspls - Partial Least Squares computational engine using Direct Scores algorithm.
experimentreadr - Importer for automatic importing and alignment of X and Y blocks.
fasternnls - Fast non-negative least squares with selective constraints.
hrmethodreadr - Convert a Kaiser HoloReact band integration methods into a preprocessing structure.
knnscoredistance - Calculate the average distance to the k-Nearest Neighbors in score space.
pdfreadr - Importer for Hamilton Sundstrand PIONIR PDF files.
sratio - Calculates selectivity ratio for a given regression model.