Release Notes Version 5 5: Difference between revisions
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Version 5. | Version 5.5 of PLS_Toolbox and Solo was released in November, 2009. | ||
For general product information, see [http:// | For general product information, see [http://www.eigenvector.com/software/pls_toolbox.htm PLS_Toolbox Product Page]. For information on Solo, see [http://www.eigenvector.com/software/solo.htm Solo Product Page]. | ||
==NEW FEATURES== | ==NEW FEATURES== | ||
===Model Building=== | ===Model Building=== | ||
* Direct Scores PLS (DSPLS) algorithm | * Correlation Spectroscopy GUI added with unique pure component decomposition features to identify correlated spectral components. | ||
* Multivariate Curve Resolution by Alternating Least Squares ([[mcr|MCR]]-[[als|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'' | * 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) | * Bias and R^2 information available for all steps of model building (calibration, cross-validation, validation) | ||
Line 24: | Line 14: | ||
* Additional tests for poor choices of preprocessing with certain model types (e.g. CLS). | * Additional tests for poor choices of preprocessing with certain model types (e.g. CLS). | ||
* User information stored with each model (as history information). | * 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| SpectraQuant Filtering algorithm]] for background correction (available only through [http://www.aitanalyzers.com Applied Instrument Technologies (AIT)]) | |||
===Importers/Exporters=== | ===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]]). | * 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 ([[pdfreadr]]). | * 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]]). | * Improved support for manual parsing of CSV files ([[xclreadr]]). | ||
* Export to Analect Spectral Files (ASF) ([[writeasf]]). | * Export Data to Analect Spectral Files (ASF) ([[writeasf]]). | ||
* Export to simple CSV file format for non-DataSet objects ([[writecsv]]). | * 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=== | ||
* TrendTool: Improved interactivity. | * 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. | * Model Cache: Improved performance and support for new information in models and DataSets. | ||
* InfoBox: New File/Save menu option. | * InfoBox: New File/Save menu option. | ||
Line 46: | Line 54: | ||
==NEW FUNCTIONS AND FILES== | ==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. | :[[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. | :[[dspls]] - Partial Least Squares computational engine using Direct Scores algorithm. | ||
:[[experimentreadr]] - Importer for automatic importing and alignment of X and Y blocks. | :[[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. | :[[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. | :[[knnscoredistance]] - Calculate the average distance to the k-Nearest Neighbors in score space. | ||
:[[pdfreadr]] - Importer for Hamilton Sundstrand PIONIR PDF files. | :[[pdfreadr]] - Importer for Hamilton Sundstrand PIONIR PDF files. | ||
:[[sratio]] - Calculates selectivity ratio for a given regression model. | :[[sratio]] - Calculates selectivity ratio for a given regression model. |
Latest revision as of 11:25, 29 November 2012
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.