Release Notes Version 7 3
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- 1 New Features in Solo and PLS_Toolbox
- 2 New Command-line Features and Functions
New Features in Solo and PLS_Toolbox
Model Optimizer Interface
- Snapshot multiple model conditions to create modeling templates to build from new data all at once.
- Automatically create "combinations" of modeling conditions (including model type, method settings, preprocessing, cross-validation settings, and data include fields) then automatically build models from those conditions.
- Compare tables of results from all models to determine best modeling conditions.
- Push existing models into Optimizer from Workspace Browser or Analysis window's model cache for comparison or combinatorial mixing.
- Guided Wave Scan and Autoscan importer added
- JCAMP importer significantly expanded in supported types
- Perkin Elmer importer added
- Bruker OPUS importer added
- OPC client support through OPCclient object (PLS_Toolbox and Solo_Predictor only)
- "Streaming" text importer algorithm in text importer to allow reading of larger text files
- Improved memory and speed performance for text parsing
Automatically Calibration / Validation Data Splitting
- Add ability to keep replicates together during the split
- Add Kennard-Stone sample selection method
New/Improved Preprocessing Methods
- Fluorescence EEM data filtering
- Perform simple arithmetic operations on variable(s) (also allows "masking" of variables)
- Subtract Reference Sample (fixed background correction)
- Ratio to Reference Sample (relative signal correction)
- Gap Segment Derivatives
- Optional access to Extended Multiplicative Scatter Correction (EMSC) in all Solo products (requires purchase of separate license)
- Automatic Baseline Subtraction methods split into Whittaker and Weighted Least Squares
- Enable better handling drag/drop of data in Browse; Modify data by simply dragging it to Preprocess shortcut
- MCR panel to access commonly used constraints added
- PARAFAC added Split Half model testing to Analysis toolbar
- SIMCA can base classifications and probabilities off t2, q, both, or combined statistics
- Model Cache has improved behavior for handling old cache contents and upgrading model caches from version to version.
- Selectivity ratio confidence limits now shown on loadings plots
- Create histograms from any figure's content easily showing class overlap and more (right-click data and choose histogram from menu)
- Data selector toolbar to allows quick select+exclude/include as well as access to other selection tools like the search toolbar
- Improved peak finding with adjustable settings including labeling format, peak direction, and other algorithm settings
- Allow saving of individual settings as the default (by clicking on the disk icon to the right of the given option)
- Exported figures automatically resized for better appearance
- View statistics of selected samples to View Class Statistics
New Command-line Features and Functions
Command-line Tool Changes
- correctbias -allow correction of a model based on measured and predicted y-values (rather than measured y and corresponding spectra which have to have predictions made from them)
- add bias and R^2 outputs for calibration data as: cbias and r2c
- grab bbr outputs from 'apply' function (in case a method wants to modify it and pass back some item
- add r2c and cbias to help
- Fix for miscalculated RMSEP (for test data) when preprocessing methods require excluded data (such as derivatives and smoothing). This bug only effected the RMSEP as a function of LVs as calculated in the model during cross-validation. It had no impact on the RMSEP calculated for the prediction, which was always correct.
- don't allow PCA cross-validation to actually reach the total number of variables minus one (because we've actually lost one variable due to leave-out). Avoids RMSECV dropping down when it reaches the total number of variables.
- exportfigure -add ability to resize fonts and figure size for powerpoint or word exports
- Changed flucut to allow for Rayleigh
- Added possibility of doing blank subtraction in the options of flucut (and changes Raman option names in the options structure)
- added options.downweight
- add documentation for new options (xgradient, maxperclass, downweight)
- add new logic to avoid putting points at the edges of plots
- add statistics of selected samples to Class Statistics (when samples are selected)
- add points in sequence ('sequence') connect method into connect classes menu
- added "maximumdatasummary" option to control how many items are allowed to be shown in the Data Summary > Data mode (default is 1000) + add notice to plots when data is culled from data summary
- add "viewpixelscale" option to show axisscales on images even when no imageaxisscale is set
Misc New Functions
- aqualogreadr - Renamed from fluoromaxreadr.
- arithmetic - Apply simple arithmetic operations to all or part of dataset.
- comparemodels - Create summary table of models' performance statistics.
- gapsegment - Provides Gap-Segment derivatives.
- gwscanreadr - Reads Guided Wave scan and autoscan files.
- histaxes - Creates a histogram of the content of a given axes.
- kennardstone - Selects a subset of samples by Kennard-Stone algorithm.
- modeloptimizer - Create model for iterating over analysis models.
- opusreadr - Reads Bruker OPUS files.
- pereadr - Read PerkinElmer files.
- splithalf - Performs splithalf validation of PARAFAC models.
- wsmooth - Whittaker smoother.