The Unscrambler is the complete Multivariate Analysis and Experimental Design software, equipped with powerful methods including Multivariate Curve Resolution (MCR), PLS-DA Classification, PLS regression, Clustering (K-Means), SIMCA, 3-Way PLS regression and PCA etc.

This market-leading software is extensively used across a wide range of research and industrial applications, including advanced Chemometrics, Spectroscopy and cutting-edge Sensometrics. The results are demand-driven formulations, process optimization, cost-savings and increased ROI in product development, process control, quality control and R&D.

Features of "The Unscrambler":

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
· Fractional and Full Factorial designs
· Plackett-Burman designs
· Central Composite designs
· Box Behnken designs
· Mixture designs (Simplex-Lattice, Axial, Simplex-Centroid)
· D-Optimal designs of mixtures and non-mixtures
· Effects plots of main effects and interaction effects; response surface plots

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 p assword 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 sets name and path are recorded in the resulting model file
· The source data sets 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


Limitations:

· 30-Day Trial

Changes from previous version

· Clustering (K-Means) for unsupervised classification of samples. Use menu "Task - Clustering"
· Automatic pre-treatments can now be registered in models of reduced size "minimum" and "micro". Access your models from the Results menu for registration.
· Easy filling of missing values in a data table, using either PCA or row column mean analysis. Use menu "Edit - Fill Missing" for one-time filling or configure automatic filling using "File - System Setup".
· Nanometer / Wavenumber unit conversion: two new options in "Modify - Transform - Spectroscopic" convert your spectroscopic data from nanometers to wavenumber unit and vice versa.
· Median and Gaussian filtering are two new smoothing options.
· Mean Centering and Standard Deviation scaling are now available as pre-processing. Use new menu option "Modify - Transform - Center and Scale".
· Sample grouping in Editor plots provide group visualization using colors and symbols in line plots, 2D scatter plots,... of raw data. Use menu "Edit - Options".
· Remember plot selection and options in saved models. You may now change plots and options in model Viewer. Save the model after those changes. The plots selected on screen prior to saving the model will be displayed again when re-opening the model file.
· Reduce model file size with new format "Micro model". This choice when running a PCR or PLS saves fewer matrices on file, thus reducing the model file size.
· Improved Excel Import with a new interface for importing from Excel files.
· New import format allows you to import files from Brimrose instruments (BFF3).
· Lock data set: locked data sets cannot be edited (satisfies the FDA�s 21 CFR Part 11 guidelines). Use menu option "File - Lock".
· Passwords expire after 70 days (satisfies the FDA�s 21 CFR Part 11 guidelines).
· Bug fix: Forward compatibility of regression and PCA models with MSC and EMSC automatic pretreatments was not properly supported with models built in version 9.5.
· Bug fix: Import of Unscrambler result matrices for a specific number of PCs led to internal errors in version 9.5