Customize your own mixtures analysis:
If you were happy testing the provided worked example (Brucine with spiked ether) explained in our “getting started” guide then it is your turn to create your own library of compounds and experiments.
Creating a new library:
Select “New library” on the SMA panel to display the “Library” panel. Then click on “Select Library” and select the folder containing a previously saved .exp file.
Creating new experiments:
Now you can add new experiments by clicking on the “blue plus” button or edit existing ones by double clicking on the applicable row. (Another way to edit an experiment is by clicking on the “Edit Experiment” button in the SMA panel).
The SMA “Experiment” interface can be divided into three distinctive areas: Experiment, Compound Editor and Formula Editor.
The following example shows how to enter data for a couple of compounds for purity determination. Benzoic acid is used as a reference and maleic acid as our target compound. For a compound reference, you just need to specify the fields highlighted in red below:
- Multiplet(s) chemical shift range in ppm
- Number of Nuclides (NN)
- Compound type
- Integration method
- Molecular weight
The formula editor is not used in this instance.
For a target compound(s), you need to fill in the same fields as for the reference and also the formula for your quantitative calculations. See below example for maleic acid:
The following formula is basically the standard equation for purity, but we have used all three benzoic acid multiplets for it. You can see below how the formula editor looks like. You can read more about how to use the formula editor.
If everything went right this is how your purity results should be displayed:
Further information about how to create experiments can be found on the SMA manual