Multivariate Data Analysis Software That Turns Data Into Growth 

Data is one of your company's most valuable assets. Hidden in everyday process data and experimental results are the answers you need to reduce waste, increase revenue and spot new business opportunities—but only if you can make sense of the complexity!  With an advanced data analytics solution like SIMCA® you and your teams can tackle ambitious Omics projects, model complex systems and gain the deep process understanding needed to drive growth. 


SIMCA® is not just for data scientists. With SIMCA® you don’t need a PhD in statistics or programming to do your own data mining, multivariate calibration and predictive modeling.  SIMCA® takes data science out of its silo, empowering R&D, Operations, Quality Engineers, and PATs with the multivariate tools, data visualizations and process intelligence they need to:  


  • Spot important trends, clusters and “hidden gems” in the data

  • Effectively collaborate and communicate findings

  • Tackle specialized applications like spectroscopy and Omics analysis 

  • Make data-driven decisions and implement quality by design 

  • Save your organization time, money and resources 

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Empower Your Teams With SIMCA® - the Only Multivariate Tool...

Apply the Power of MVDA to Multi-Omics “Big Data” and Spectral Analysis 

Adoption of data-intensive analytical approaches such as the use of spectroscopy and multi-omics “big data” in the pharmaceutical industry and elsewhere presents significant challenges when it comes to analysis and interpretation. SIMCA® Omics and Spectroscopy skins are designed to streamline analysis and use of advanced analytics such as OPLS and O2PLS so that you get reliable and actionable results more quickly and easily. 

Deepen System and Process Understanding With MVDA  

Whether you are running R&D projects, managing a site or working on the production floor, without a clear understanding of your system or process, success is “hit-or-miss”. SIMCA® provides a comprehensive toolbox for data mining, multivariate data analysis (MVDA) and model interpretation, so you and your team can build robust models from historical data and more easily carry out systematic investigations to discover sources of variability, predict future behavior and proactively avoid problems.

Ensure Process Health and Manufacturing Success

When implementing a multi-step manufacturing process, each step must be carefully controlled to ensure quality of the end result. SIMCA® can help you quantify how each process step contributes to development of critical issues so that you learn exactly what to monitor, how to avoid quality problems, and how to increase productivity and yield.  

[SIMCA®] has provided the deep understanding of critical issues needed to increase productivity and yield and to improve the quality of the products” 

-AU Optronics, a leading manufacturer of flat panel displays 

Discover New Opportunities More Easily

Trial and error has its limits when it comes to discovery.  With SIMCA®® you can use data-driven methods and virtual screening to test new ideas faster and more cost-effectively than ever before.  

"This was an effective screening tool for new candidate molecules. The true value lies in the way the visualization opens up a forum for communication.

-Chemometrics specialist, Perstorp 

More Power. Less Complexity. Experience the SIMCA® Difference. 

SIMCA® combines its powerful multivariate engine with interactive visualizations, an intuitive interface, and the ability to automate workflows—for truly user-friendly software that eases your analytical workload from start to finish: 
 

  • Import data from multiple file formats 

  • Review, plot and explore data interactively to identify important correlations 

  • Click individual data points to reveal underlying contributions 

  • Examine relationships between variables

  • Quickly identify the most important factors and interactions 

  • Implement Python scripts to automate your workflows

  • Investigate and diagnose the root causes of problems 

  • Predict yield, quality and future behavior 

  • Communicate results effectively using the automated report generator 

  • Seamlessly integrate your optimized models into SIMCA®-online 

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Spectroscopy Skin for SIMCA®

SIMCA® spectroscopy Skin is a customized interface dedicated for handling spectroscopy data.

Change with a single click the settings, plots and menu in SIMCA® to suit your spectroscopic data. Apply different spectral filters to your data for easy comparison of the effect on the model results.

The skin is applied as an integrated part of SIMCA® that can be turned on and off seamlessly. The spectroscopy skin is part of SIMCA® - your guarantee for high quality and robust software.

Selected features

  • Usability – intuitive interface
  • Simplified workflow
  • Default settings suited for spectroscopy data
  • Superior graphics
  • Easy plotting of spectra and loadings on spectral axis
  • Wizard for comparing different spectral filters
  • Tools for model comparisons in terms of Q2 and RMSECV
  • Easy import of new data to complement model
  • One step prediction of new samples

New interface

SIMCA® Spectroscopy skin has a simplified interface with all functionality collected in one ribbon tab for easy plotting, preprocessing, modeling and execution of your spectroscopic data. With Spectroscopy Skin you can easily:

  • Plot your spectra and explore
  • Filter data with appropriate tools
  • Calculate multivariate models (PCA, PLS, OPLS)
  • Compare model results
  • Select optimal filter and spectral range
  • Predict new samples
  • Complement your model with new observations
  • Validate your models
  • Prepare models for online execution in SIMCA®-online and SIMCA®-Q

Adopted interface

Spectroscopy skin has a simplified interface with all functionality collected in one ribbon tab for easy plotting, preprocessing, modeling and execution of your spectroscopic data.

  • Plot your spectra and explore
  • Filter data with appropriate tools
  • Calculate multivariate models (PCA, PLS, OPLS)
  • Compare model results
  • Select optimal filter and spectral range
  • Predict new samples
  • Complement your model with new observations
  • Validate your models
  • Prepare models for online execution in SIMCA®-online and SIMCA®-Q

Comparison wizard for spectral filters

SIMCA® Spectroscopy Skin comes with a spectral filter comparison wizard that will guide you through common spectral filtering operation in an easy, flexible and semi-automated fashion. Select spectral range observations and filters to include in the comparison. 

Access Spectroscopy skin for SIMCA®

The Spectroscopy skin is installed as part of the standard SIMCA® 15 installation. If you wish to use them and they are not shown as options under File | New, enable them in File | Options, SIMCA® options, Skins section. Set Yes on the skins you wish to enable.

The Spectroscopy Skin is free of charge.

Omics Data Analysis Skin for SIMCA®

Omics data analysis skin for SIMCA® is dedicated to handling omics data and helps you to get the reliable results SIMCA® is known for, in a quicker and easier way. The new Analysis Wizard provides a stepwise, interactive guide to data analysis and identification of discriminating parameters. 

The Omics skin is designed for analysis of omics data, such as MS, NMR, identified metabolites and chromatographic data, but any data type can be analyzed.

The customized Home tab makes features commonly used for Omics data analysis easily accessible. Workset and model creation can both be performed as in the standard SIMCA® and using the analysis wizard, which guides you through the data analysis from appropriate scaling of data, via raw data analysis and data consistency check, to the final discriminant analysis and identification of discriminating parameters. Parameters identified as interesting for further study are presented in a list including vectors like p-value, fold change and coefficient of variation.

The Analysis wizard focus on analysis of the 2 group problem, for instance to determine differences between a control group and a treated group.

Access Omics Skin for SIMCA®

The Omics skin is installed as part of the standard SIMCA® 15 installation. If you wish to use them and they are not shown as options under File | New, enable them in File | Options, SIMCA® options, Skins section. Set Yes on the skins you wish to enable. 

The Omics skin is free of charge.

Plug-ins Downloads for SIMCA®

Sartorius Data Analytics offers a number of plug-in and preprocessing tools to support our customer needs and meet their specific demands for data formats and data handling.

How to Install a Plug-in in SIMCA®

1. Download plug-in file below and save it on your computer
2. Unzip the file containing the dll plug-in
3. Save the plug-in under the plugin directory in SIMCA®
    Find the directory under File | Options | SIMCA® options | More Options tab  
Typically C:\Users\YOURNAME\AppData\Roaming\Umetrics\
SIMCA®\16.0\Plugins  This directory can be changed, as needed.
4. Restart SIMCA®

In SIMCA®-P+ 12, the plugin directory is found by clicking View | General Options and Spectral Filters is available on the Dataset menu.

Data Filtering

Averaging observation. Plug-in that allows a simple reduction of your dataset, based on averaging selected observations, see Q677.

Subtracting Background. Plug-in that allows a simple correction by subtracting a selected background observation (typically spectrum) from all other observations, see Q678.

Transmittance to Absorbance. Plugin that convert spectroscopic data collected in Transmittance units to Absorbance units, see Q741.



Visualization

Smiles. Plugin to visualize molecular structure in SIMCA® using a SMILES converter from OpenEye Scientific Software, for further info and installation instructions see SMILES converter for SIMCA®

Please contact your local Sartorius Data Analytics sales representative for licensing the SMILES plugin. Sartorius Data Analytics offers a solution for both customers with or without an existing license for OGHAM Software from OpenEye Scientific Software.


To find instructions and examples in "How to Create a Plug-in for Spectral Filters", see Q15 in the Knowledge Base.

Resources for Data Preprocessing

Sartorius Data Analytics offers a number of stand-alone tools to preprocess certain application or instrument specific data formats. The following small programs are not part of the SIMCA® software nor validated as such. It is a free service for Sartorius Data Analytics customers that struggle with specific data handling issues. The following tools help to prepare data for an appropriate multivariate data analysis:

SIMCA®- CODEC for image analysis, see Q191 for further info and download.

Downloads

SIMCA® - How to Turn Process Data Into Information

PDF | 391.7 KB

SIMCA® - Consolidate Process and Spectroscopy Data for Multivariate Process Modelling and Monitoring

PDF | 626.5 KB

SIMCA® - Multivariate Callibration in SIMCA® of Spectroscopic Data

PDF | 256.2 KB

SIMCA® - Semiconductor Regression Example

PDF | 198.4 KB

SIMCA® - Improve Process Performance

PDF | 835.1 KB

SIMCA® - Database Import Wizard

PDF | 163.2 KB

SIMCA® - Multivariate Batch Control (SIMCA®-control)

PDF | 193.2 KB

SIMCA® - Omics Skin for SIMCA® 16 Quick Guide

PDF | 528.7 KB

SIMCA® - Spectroscopy Skin for SIMCA® 16 Quick Guide

PDF | 420.6 KB

SIMCA® 15 User Guide

PDF | 26.3 MB

SIMCA® - Omics Skin Quick guide for SIMCA® 15

PDF | 528.9 KB

SIMCA® - Spectroscopy Skin for SIMCA® 15 Quick guide

PDF | 416.0 KB

SIMCA® - Turn Data Into Growth

PDF | 2.5 MB

SIMCA® 16 What's New

PDF | 5.0 MB

What's New - SIMCA® 15 Multivariate Data Analysis Solution

PDF | 1.6 MB

SIMCA® 15 SMILES Converter for Visualization of Molecular Structures

PDF | 220.4 KB

Omics skin tutorial - ZIP Folder

ZIP | 1.1 MB

SIMCA® 16.0.2 Validation Package Numerical - ZIP Folder

ZIP | 912.3 KB

Validation Report SIMCA® 16.0.2

PDF | 66.0 KB

Validation Package SIMCA® 16.0.1 Numerical - ZIP Folder

ZIP | 54.2 MB

Validation Report SIMCA® 16.0.1

PDF | 66.7 KB

Validation Package SIMCA®®®® 16 - ZIP Folder

ZIP | 643.8 MB

Validation Report SIMCA® 16

PDF | 69.9 KB

SIMCA® Scripting Portal.zip

ZIP | 1.3 MB

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