The Unscrambler

The Unscrambler® software from Camo Software is a complete Multivariate Analysis and Experimental Design software solution, equipped with powerful methods including PCA, Multivariate Curve Resolution (MCR), PLS Regression, 3-Way PLS Regression, Clustering (K-Means), SIMCA and PLSDA Classification etc.

The Unscrambler Key Features:

Analysis Methods

  • Descriptive statistics (Mean, Standard Deviation, Box-Plot, skewness, kurtosis, correlation matrix)
  • Principal Component Analysis (PCA)
  • Multivariate Curve Resolution (MCR)
  • Regression (MLR, PCR, PLS-R, 3-way PLS-R)
  • Prediction from PCR, PLS-R and 3-way PLSR models
  • Clustering (K-Means)
  • Classification (SIMCA, PLS-DA)
  • ANOVA and Response Surface ANOVA
  • Validation options: Leverage Correction, Cross-Validation (freely choose number of samples per segment), Test Set
  • Variable Scaling options: Scaling is free on each variable. Suggested options: Auto-scaling, Constant, Passify
  • Interaction and Square terms can be included in PCA, MLR, PCR and PLS-R models


Smart Tools for Analysis

  • Automatic detection of significant X-variables in PCR and PLS-R
  • Model Stability in PCA, PCR and PLS-R
  • Automatic outlier detection in PCA, MLR, PCR, PLS-R and Prediction
  • Message list of recommendations in MCR modeling
  • Interactive analysis:
    • Mark samples and/or variables on plots
    • Recalculate With or Without Marked samples or variables
    • Recalculate With Passified Marked or Unmarked variables
    • Extract Data from Marked or Unmarked
  • Automatic Pretreatments in Prediction and Classification
  • Interactive help
  • Tutorial exercises guiding you through the use of all The Unscrambler modeling techniques in application examples
     

Design of Experiments

  • Design Wizard: Takes you through the stages of building a design
  • Factorial (F) and Fractional Factorial (FF) designs
  • Plackett-Burman (PB) designs
  • Central Composite Designs (CCD)
  • Box Behnken (BB) designs
  • Mixture designs (Simplex-Lattice, Axial, Simplex-Centroid)
  • D-Optimal designs of mixtures and non-mixtures
  • Plots of main and interaction effects; Response Surface Modelling (RSM)
  • Third order variable interaction
     

Data Pretreatments

  • Smoothing: Moving Average, Savitzky Golay, Median filter, Gaussian filter
  • Normalize: Area, Unit Vector, Mean, Maximum, Range, Peak
  • Spectroscopic conversions: absorbance/reflectance, reflectance/ Kubelka-Munk, wave number / nanometers
  • Multiplicative Signal Correction (MSC) & Extended MSC (EMSC)
  • Noise
  • Derivatives: Norris-Gap, Gap-Segment and Savitzky Golay
  • Baseline offset and Linear Baseline correction
  • Standard Normal Variate (SNV)
  • Mean centering, standard deviation scaling
  • User-Defined pretreatments (programmed for e.g. in Matlab or C++ and utilized in The Unscrambler as a dll)
     

The Result Viewer

  • Over 100 pre-defined plots (Scores, Loadings, Loading weights, Correlation Loadings, Stability Plot, Bi-plot, Leverages, Variances, RMSE, Regression coefficients, Predicted vs. Measured, Residuals, Response Surface…)
  • Many plot options: Sample grouping with colors or symbols; Insert text; Remove grid; Display plot as Line/Bars/Accumulated bars…
  • Live rotation of 3D plots
  • PC Navigation tool: navigate along model components in a single click
     

Spreadsheet Editor

  • No size limit
  • 2D and 3D tables supported
  • Continuous, discrete and mixture variables supported
  • Sample and variable names of up to 49 characters
  • Raw data plots (Line, 2D scatter, 3D scatter, Normal probability, Histogram, Matrix, Matrix 3D)
  • Set Editor: allows to work freely either on the whole table or on a selection of samples and/or variables
  • Sort samples / Sort Variables
  • Transpose
  • Mathematical array manipulation
  • Fill missing values
  • Undo/Redo functionality
     

Interactions with Other Software

  • Drag 'n' drop values, sample names and variable names from Excel to The Unscrambler
  • Copy/Paste data or plots to Microsoft Office applications
  • Data import of 2D and 3D data tables with over 20 file formats supported: ASCII, spreadsheet software (Excel, Lotus), statistical software (NSAS, Matlab) and instrument software: JCAMP-DX, Tracker (Foss), APC, Grams (Thermo Electron), MVACDF, Indico (Analytical Spectral Devices), CLASS-PA & SpectrOn (Guided-Wave), F3D (Hitachi), BFF3 (Brimrose)
  • User-Defined Import: allows to import any file format using a preprogrammed DLL
  • Data export in various formats (ASCII, Matlab, JCAMP-DX…)
  • Model export in various formats (ASCII, NSAS, Vision, Tracker)


21 CFR Part 11 Compliant

  • Password protected Login, with password expiration after 70 days
  • Secure electronic signatures
  • The user name, date, time and software version used to generate data and model files are registered
  • Details from the instrument source file are passed on into the Unscrambler data file under importation
  • All formatting operations on the data set are recorded in the Log trail
  • All computations performed on the data set are recorded in the Log trail
  • All transformations performed on the data set are recorded in the Log trail
  • Locked data sets cannot be edited
  • The source data set’s name and path are recorded in the resulting model file
  • The source data set’s transformations are recorded in the resulting model file
  • The complete and detailed model settings are recorded in the resulting model file
  • Printed plots contain date, time, file name, software name and user initials


PCA Projection
The ability to perform prediction with a PCA model. Samples are projected onto a saved PCA model. Relevant plots and statistics are updated with new projected samples. Auto-pretreatment is also supported.

De-trending
De-trending (DT) is a transformation which seeks to remove non-linear trends in spectroscopic data. Standard normal variate (SNV) and DT in combination reduce multi co-linearity, baseline shift and curvature. These transformations are applied to individual spectra and are distinct from other transformations which operate at each wavelength in a given set of spectra. SNV is already implemented in The Unscrambler. This pre-treatment corrects shifts in data on the y-axis. However, SNV corrected data may still be affected by the baseline curvature. To remove this effect DT is performed by fitting a second-order (or higher degree) polynomial to the spectral data. This curve is then subtracted from the spectrum to give the transformed result.


SPA / SPG (Omnic), BSW (Varian) File Import
SPA/ SPG (Omnic), BSW (Varian) File Import Projection are supported.

Sample Grouping on Line Plots
Sample grouping makes it easier to distinguish between groups or classes of samples plotted directly from the Unscrambler editor, especially useful for spectroscopic users.

Easy Activation of Pre-treatment Steps
Auto-pre-treatment registration functionality made simple to use.

MLR Prediction
The philosophy of The Unscrambler is focused on projection methods, and especially PLS regression. MLR prediction is now available in Unscrambler Predictor. MLR is in use by (but not limited to) spectroscopic users.

File Merge (PCA, PLS1, PLS2, PCR, MLR, MSC, EMSC)
The Unscrambler file system has a set of files to represent the model and data file. When a model file is saved in The Unscrambler, it produces 5 files with extensions of *.xxD, *.xxP, *.xxL, *.xxT, *.xxW. The main information of the file is in *.xxD. Other information about the model like notes, log information and history of the file is distributed across the sub files.

File merge option now merges all the files into one single file. This single file consists of all the sub files and also the MSC and EMSC model files if the pre-treatments are used in the model file.

3rd Order Variable Interactions
Third order variable interactions include interactions between 3 design parameters (A*B*C), cubic terms of the design variables (A3) and combined effects (A2*B).

R-square
R2 (read: R-square) is now available in addition to R in the statistics box in the predicted vs measured plot.

Varimax Rotation
The Unscrambler 9.8 offers four different rotations: Varimax, Quartimax, Equimax and Parsimax. These rotations are to be applied after PCA analysis.

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