Scale-up Suite Help
Introduction
What is Reaction Lab?
Reaction Lab is new software from Scale-up Systems that enables chemists to quickly develop kinetic models from lab data and use the models to accelerate project timelines.  Move from chemical structures to a completed model and valuable insights in minutes. No mathematics, modeling language or Excel.
How can I use it?

Reaction Lab can model a broad range of chemical reactions such as the Heck, Suzuki or Stille couplings, Menstuktin, Esterification and Mitsonobu reactions. When you open a New Reaction Lab model, you will see seven panels: Overall Step, Materials, Reactions in Solution, Process Scheme, Scenarios, Experimental Data and Data Chart.  

You can copy the structures of your Starting Materials and Products in the Overall Step, list all the components (including Reagents and Solvents with the chemical formulas and molecular weights) in the Materials section and define your reactions in the Reactions in Solution panel.

The Process Scheme section is where you define your phases and input your calculations. The initial experimental conditions are added to the Scenarios panel and the experimental data in the Experimental Data section. The data can be visualized using the Data Chart. More detail on these section can be found in the following pages.

Example using the Heck Reaction

Below is the catalytic cycle for the Heck reaction where each step is labeled with a reaction number:

 

 This catalytic cycle can be translated into the Reactions in Solution section in Reaction Lab as shown below:

 

Example using the Menshutkin Reaction

The reaction scheme for the Menshutkin reaction is shown below:

 

  Both reaction mechanisms can be written in the Reactions in Solution of Reaction Lab as shown:

 

Example using an esterification reaction

 The following reaction scheme shows the synthesis of ethyl acetate from acetic acid and ethanol:

This reaction can be split into elementary based on mechanistic detail as shown below. You will see that the acid-base equilibria reactions are defined as being fast reactions and secondly, an estimate of the pKa values are provided. For comparison, the mechanism is below:

 

 

 

Application menu bar

Menus are located on the top of the Reaction Lab interface. There are five menu items in the menu bar:

File
                                    

New: Creates a new file
Open: This allows you to browse your computer or network drives, choose a model and open it.
Save: This saves your current model
Save As: This allows you to browse your computer or network to choose a location and specify a file name to save your current model
Save All: This allows you to browse your computer or network to choose a location and specify a file name to save all your current model
Attach Files: This allows you to attach files to your Reaction Lab model. It attaches these files in the Attachments section.
Import: This allows you to import either Experimental data (.txt or .csv file formats) or molecule data where either (i) chemical metadata can be imported by importing from either .cdxml, .cdx, .mol or .sdf file, or (ii) solely image files such as png, jpg, jpeg, gif, tif, tiff or bitmap files. 
Export: Exports a model to MS Word, Excel, PowerPoint or the Browser as a .html file.
Security: This allows you to add/remove Password protection to your Reaction Lab model.
Recent: Allows you to open any of the models you have recently used.
Close: Closes the current model
Restart: This restarts Reaction Lab
Exit: Close Exits Reaction Lab and closes all model that were open
Edit
Add Material: This functionality allows you to enter (i) a general component (e.g. a starting material, reagent, product, impurity or inert gas), or (ii) a component from the database, a file from your computer or the clipboard.
Process Scheme: This allows you to add any phase to your process scheme in your model (miscible liquid, immiscible liquid, feed vessels, solid and precipitating phase and a gas phase.
Scenarios: This allows you to add a new scenario, add/remove a scenario header
Data: This allows you to add/remove data header(s)
               
Run
               
Simulator: This sends you model into the Simulator environment. This will be in a separate tab. 
Fitting: This sends you model to the Fitting window. This will also be in a separate window.
Optimization: This sends your model to the Optimization window.
Run All Scenarios: This runs all the scenarios and writes the results into an Excel report
Run All Scenarios (Save profiles): This runs all the scenarios and write the results into an Excel report, which also contains a separate tab for each scenario, containing the time profiles
Run Selected Scenarios: This opens a new window that allows you to choose which scenarios to run, then runs those and writes the results into an Excel report
Verification: This runs your selected scenarios that contain experimental data and generates a report in Excel that contains comparisons between model predictions and measured data.
Full Factorial:  This opens a new window that allows you to simulate a full factorial study, and saves the results in an Excel file and the response surfaces in a browser window.
               
Window
Create Duplicate: This command creates a duplicate of the current model
Close: This closes the current model (and brings you to the model to the left of the model)
Close All Models: This command closes all models and brings you
Close all Models But This: This closes all other model apart from the model currently in focus
Home: This brings you to the home tab. If you have a model currently open, the Model name will appear below this. Just select this to open the model.
               
Help
Help: This bring you to this help document
Contact Support: This brings you to an email to contact our support should you have any questions about Reaction Lab
My Account: This brings you to your account, where you can obtain information on your license entitlements
Give your Feedback: This sends you to an email so you can provide feedback on what you like about the software, what we can do better and what new feature you would like to see.
About: Displays information about the versions of Reaction Lab, Windows, Office, etc.
               
General toolbar
       

             

New Model

Run All Scenarios

Open Model

Run a Model Verification

Save Model

Run a Full Factorial exploration and generate a response surface / design  space

Open Model in Simulator

Export Model as Excel file formatted to run in Dynochem

Open Model in Fitting

Export Model to Word

Open Model in Optimization

 Export Model to Browser

       
Shortcuts
Ctrl + N New Ctrl + Alt + A Run All Scenarios
Ctrl + O Open Ctrl + Alt + P Run All Scenarios (Save Profiles)
Ctrl + S Save Ctrl + Alt + R Run Selected Scenarios
Ctrl + Shift + S Save As Ctrl + Alt + V Verification
Ctrl + Alt + S Save All Ctrl + Alt + F Full Factorial
Alt + A Attach Files Alt + D Create Duplicate
Ctrl + D Import experimental data in .csv and .txt file format F1 Help
Ctrl + M Imports molecule data F2 Contact support
Ctrl + E Exports to Excel  F3 My account
Ctrl + W Exports to Word F4 Give your feedback
Ctrl + P Exports to PowerPoint F5 About
Ctrl + B Exports to Browser
Ctrl + F4 Close
Alt + F4 Exit
Ctrl + F5 Simulator
Ctrl + F6 Fitting
Ctrl + F7 Optimization
       

 

 

 


Copyright © Scale-up Systems Ltd.