Release Notes Version 7 3

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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

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

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.