SIMCA 14 What s new. Master your data!

Transcription

1 SIMCA 14 What s new Master your data!

2 SIMCA 14 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). 2

3 Usability News - Table of contents 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 3

4 Scripting using Python Spend less time on routine data analysis

5 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 Scripting 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 5

6 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 Scripting - supported functionality 6

7 Workspace saving Save plots and tables in SIMCA project 7

8 Workspace saving In the workspace, open plots and tables as well as their position, properties and customizations are saved. 8

9 How to use: Workspace features 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 9

10 With many plots and customizations it may take some time to open projects. Workspace loading can be cancelled Workspace control How to turn off: SIMCA Options Clear the Save workspace check box 10

11 Notes functionality What did I do and why?

12 Notes 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. 12

13 Plot news

14 The ROC plot 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. 14

15 Dot plot type 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. 15

16 SIMCA import Increased efficiency for multiple dataset import

17 Excel and usp 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 17

18 Naming convention when importing Excel files 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. 18

19 What-If How will a change in one or more variables affect an object?

20 What-If 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 20

21 1. Select variable(s) to change 2. Select slider mode Descriptions in tooltips 3. Move the slider How to operate What-If 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. 21

22 OPLS Umetrics closely follow the research around OPLS to give our users access to the latest technology. 22

23 OPLS for Batch evolution models 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),

24 Validation by permutation for OPLS models OPLS users can now also benefit from the permutation test for validation. Find it in the Validate group on the Analyze tab. 24

25 OPLS VIP 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 25

26 Additional improvements

27 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 27