During exercises, we will use SIMPSON program as our virtual NMR spectrometer. To display results, we will use just-developed SIMVIEW package. You need to install it on your laptop.

There are two options:

1. Use VirtualBox and download virtual computer image with all software allready installed. Easier, but some calculations may get slow.
2. Install necessary software directly on your computer. Requires some computer skills, benefits from faster calculations.

Please try to prepare the software before the meeting. VirtualBox downloads are heavy. All files are located on google disk which checks for viruses before download, so it can take some time. You can contact me (tosner_at_natur.cuni.cz) when you encounter problems.

• Install Oracle VirtualBox (7.1.10) from here (www.virtualbox.org) or from here. It is available for all computer platforms, including Apple Silicon. Run the installer but before installing, uncheck the option Virtualbox Python Support. We do not need this feature (it requires additional python pagkages installed on your computer, we do not need that).
• Download debian-12 virtual machine debian-ingredient-2025.ova image and import it to VirtualBox (use Tools -> Import )
• Start the virtual machine (select the machine and click Start). Login is simpson and password is ingredient
• You may want to customize the host monitor size and resolution, do so using standard debian way - down-left corner menu : Preferences->Monitor settings
• Use desktop icon SimView (double-click) and execute it in a terminal. Exercises are in directory /home/simpson/exercises. Use mousepad application to view text files what_to_do.txt with instructions.

• All files in one Exercises.zip file

• Basic info is on Aarhus web page. We will work with Simpson version 4.2.1, see links on the right of Aarhus webpage.
• For Windows 10 and 11, download alternative package simpson_win_10.zip (unzip and follow instructions in README_first.txt) The package from Aarhus is probably corrupted, simpson crashes randomly.
• On linux (verified for Ubuntu and Debian), there are problems with Simpson binaries from Aarhus due to outdated TCL libraries. We need to fix it. The issue and resolution is described here.
  
  • Basically, install TCL from your linux repositories:

    sudo apt-get install tcl8.6

  • Unpack simpson package from Aarhus and replace install.sh file for this updated install_notcl.sh file. Make it executable (chmod u+x install_notcl.sh)
  • Run (modify /home/zdenek for your user setup):

    ./install_notcl.sh --noroot --bindir=/home/zdenek/bin --libdir=/home/zdenek/libs   

  • Verify simpson installation by runing (test.in comes in package with binaries)

     /home/zdenek/bin/simpson test.in
      

• Sorry, on Mac, you are on your own, I have no direct experience. Binaries from Aarhus are made for old Intel chips and cannot be run directly on Apple Silicon (ARM). I have positive reports that ROSETTA 2 (emulator application from Apple) solves the problem and our simpson mac-binaries run smoothly within ROSETTA environment.

• Visit simview on github and follow instructions there
• An alternative is to use simple text editor (like notepad) to edit simpson input files, run simpson from a command line, and display results in jsNMR (download an offline copy)

• There is a set of another exercises prepared in Aarhus. Visit this web page
• Read our recent paper in Annual Reports on NMR Spectroscopy (publisher version).