Release Notes Version 7 3

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.

New/Improved Importers

• 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
• 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

Analysis

• 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

Plot Controls

• 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)

• crossval
  • 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

• flucut
  • 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)

• glsw
  • added options.downweight
  • add documentation for new options (xgradient, maxperclass, downweight)

• plotgui
  • 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.