SIMCA 14 – What’s new

Master your data!

SIMCA is known as the leading software for Multivariate data

analysis as well as the most user friendly.

Understanding that time is valuable, Umetrics has focused the new

version on time saving features. SIMCA 14 therefore presents new

tools that reduce work effort for routine data analysis (Scripting),

simplify documentation (Notes) and assist you to continue your

analysis where you left off (Workspace).

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SIMCA 14

• Usability

– Scripting using Python

– Workspace saving

– Notes functionality

– Improvement of multiple dataset import

• Technical

– What-If

– OPLS updates and extended use

• OPLS for Batch evolution modeling

• OPLS VIP

• Permutation test for OPLS model validation

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News - Table of contents

Scripting using Python

Spend less time on routine data analysis

• Repetitive data analysis takes a lot of time and there is risk of

manual mistakes leading to several iterations before analysis is

complete.

• A script ensures that the same actions are performed, in the same

order, every time.

– Reduce time and clicks to perform data analysis

– Reduce risk of errors

• Less SIMCA knowledge is required to execute script than to

perform a manual analysis

• Example scripts are included in SIMCA 14. They can be used as

basis to create your own scripts

• For more information see SIMCA user guide

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Scripting

• SIMCA Import

• Standard plots

• Spectral filters

• Modify dataset

• Workset generation

– Features from observations, variables, scale and batch pages in

Workset dialog.

• Fit model

• Predictions

• Generate variables

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Scripting - supported functionality

Workspace saving

Save plots and tables in SIMCA project

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• In the workspace, open plots and tables as well as their position,

properties and customizations are saved.

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Workspace saving

• How to use:

– Save and close a project with open plots and lists

– Open the same project, all windows saved in the workspace will open

up automatically

• Workspace saves all open windows inside a project

• Project must be saved for workspace to be saved

• All customizations to plots will be saved

• Location and size of windows will be saved

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Workspace features

Workspace control

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• With many plots and

customizations it may take

some time to open projects.

– Workspace loading can be

cancelled

• How to turn off:

– SIMCA Options

– Clear the Save workspace

check box

Notes functionality

What did I do and why?

Notes

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• Take memory notes of the analysis in the new Notes pane.

– Copy from Notes to a report or print directly from SIMCA.

– Plots can be copied into notes (EMF format).

• Open the Notes pane in the Show group on the View tab.

Plot news

• The Receiver operating characteristics (ROC) plot with Area under

curve (AUC) calculations has been implemented.

• Find the ROC plot in the Classification group on the Predict tab.

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The ROC plot

• The dot plot type is similar to a histogram but rather than showing

all observations in one bin as a column each object is represented

as a dot.

• Any vector can be represented as dot plot.

• Valuable when identifying discriminating parameters between

groups.

• Find the Dot plot in the Custom plots group on the Plot/List tab.

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Dot plot type

SIMCA import

Increased efficiency for multiple dataset import

• The import structure for importing data from sources with multiple

data sheets/sets has been improved.

• Several Excel sheets or usp datasets can be imported to

individual SIMCA data sets in one go.

– Chose to import as separate sheets or merge

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Excel and usp import

Naming convention when importing Excel files

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• The default name for a

dataset is the sheet name in

the Excel-file

– Dataset name can as earlier

be changed in SIMCA import

by double-clicking the dataset

tab.

• The default name for the

SIMCA usp is the same as the

first imported dataset.

What-If

How will a change in one or more variables affect an object?

• What-If makes model validation easier by allowing simulated

changes in variables.

– The effect of these changes will show in observation prediction plots.

• What-If can be used to:

– Set relevant alarm limits in monitoring models.

– Understand the sensitivity of a variable.

– Understand how the predictions whould look if a specific event

occurred.

• What-If is supported for all model types and is found in the Tools

group on the Predict tab

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What-If

How to operate What-If

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1. Select variable(s) to change

2. Select slider mode

– Descriptions in tooltips

3. Move the slider

• What-If points will appear in

all open prediction plots

– If no prediction plots are open

SIMCA will open tPS1/tPS2

and DModXPS for regular

and BLM models.

– If no prediction plots are open

SIMCA will open tPS1 BCC

and DModXPS BCC for batch

evolution models.

OPLS

Umetrics closely follow the research around OPLS to give our

users access to the latest technology.

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• Recent research has shown that OPLS may have an added value

also for batch evolution model building.

• Corresponding orthogonal vectors are available as Batch control

charts.

• Batch level project can be based on raw data or summary data.

– It is not possible to create a batch level project based on scores from

an OPLS BEM.

• Ref: Souhini, N., Lindegren, A., Eriksson, L., Trygg, J., OPLS in

batch monitoring - Opens up new possibilities, Souhini, N.,

Lindegren, A., Eriksson, L., Anal. Chim. Acta, 857 (2015), 28-38.

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OPLS for Batch evolution models

• OPLS users can now also benefit from the permutation test for

validation.

• Find it in the Validate group on the Analyze tab.

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Validation by permutation for OPLS models

• Variable Importance for the Prediction is now available for OPLS

models also.

• VIP total: The importance of the variables both to explain X and to

correlate to Y

• VIP predictive: The importance of the variables explaining the part

of X related to Y

• VIP orthogonal: The importance of the variables explaining the

part of X orthogonal to Y

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OPLS VIP

Additional improvements

• Improved memory management in 64-bit allowing analysis of

bigger datasets

• It is possible to copy and paste in Model title field (using Ctrl+C

and Ctrl+V)

• DModXPS has been added to the DModXPS plot gallery

• Hierarchical terms are by default always Ctr

• Model Options/Distance to model. Weighted by the modeling

power by default.

• OPLS/O2PLS weights

– po is available as weight in contribution plots

– For a t1/to1 plot p1/po1 will be used as contribution weight

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Additional improvements