One of the really nice things that has been available in our software for many years has been the ability to characterize multiplet patterns and coupling constants and to quickly generate a multiplet report like this one:
1H NMR (400 MHz, DMSO-d6) ppm 0.96 (t, J=7.30 Hz, 3 H) 1.27 (t, J=7.18 Hz, 6 H) 1.41 - 1.54 (m, 2 H) 1.71 - 1.83 (m, 2 H) 3.20 (q, J=7.05 Hz, 4 H) 3.26 - 3.31 (m, 2 H) 3.73 (q, J=6.29 Hz, 2 H) 4.45 (t, J=6.55 Hz, 2 H) 7.20 (s, 1 H) 7.47 (ddd, J=8.31, 7.05, 1.26 Hz, 1 H) 7.70 (ddd, J=8.37, 6.99, 1.51 Hz, 1 H) 7.81 (dd, J=8.31, 0.76 Hz, 1 H) 8.09 (dd, J=8.31, 1.01 Hz, 1 H) 9.12 (t, J=5.67 Hz, 1 H) 10.63 (br. s., 1 H)
Now while the generation of this report in this format is as simply as one button click, characterizing the multiplets can be more labor intensive.
In our software you can characterize a multiplet in one of two ways, automatically, or manually. In the automatic mode, with one button click, you can generate multiplet patterns and coupling constants for all of the multiplets in your spectrum. In the manual way, you can generate the peak picking, integrals, multiplet pattern, and coupling constants, by simply left-clicking and dragging over a multiplet of interest. I prefer the latter method (although a close second is to generate them all automatically and then simply go back and check each individual multiplet for errors).
During the development process of Version 12 of our software, based on customer feedback primarily, we took a look at our multiplet analysis routine, specifically at how a user must interact with the software in the case that the algorithm incorrectly characterized a multiplet (due to missed peaks, severe overlap, significant roofing or tenting, etc.)
Let’s consider an example. I have a multiplet that the software has incorrectly characterized as a doublet of triplets. Instead I want to make this two overlapping triplets. How would you do it pre- Version 12?:
Now in Version 12:
My hope is that, the method to create 2 triplets is MUCH clearer in Version 12.
To come to the decision of how the New Multiplet Analysis Tool should look, we polled a group of people from different backgrounds: Current users, non-users, expert users of our software, novices, spectroscopists, chemists, students, etc.
We provided an example like this one with 5 different prototypes of the J-Coupler dialog box to see which one was the most clear. The new one we implemented in version 12 was obviously first place by a landslide compared to the others. The implementation from version 11 finished dead last in usability testing.
Here’s hoping that you agree!
If you are interested in future usability testing with our software, please drop me a line.
Comments