HPLC Simulation

[Mahmoud_abu]

Hello Guys,
I hope you're all doing great.

I work in the analytical laboratory of the Research and Development department, and our main analytical instrument is HPLC. One of our main duties is to develop or create new test methods. Any test method requires and consumes a lot of time in trying different mobile phases, columns, solvents, or detectors.

Since this process takes a lot of time, I always wonder why we can't create numerical simulations of theoretical test methods before actually trying them. This would lead to less time wastage, better time management, reduced resource consumption, and improved precision, accuracy, and efficiency.

I understand it might seem impossible to develop a general simulation method for such a vast and diverse range of compounds with different properties.

Does anyone have any suggestions for references, books, or methodologies that could help explore this approach?

 

[EdStainless]

This sounds a lot like numerical materials design (ICME).
You go back and develop the equations for the relationships from first principles.
The models will be large, the data bases need to be extensive, and the computer power required is considerable.
In the end if could save a lot of trial and error.
Rather than running a 30-40 trial DOE you could narrow it down to maybe 5-6 empirical runs.

 

[Mahmoud_abu]

This sounds a lot like numerical materials design (ICME).
You go back and develop the equations for the relationships from first principles.
The models will be large, the data bases need to be extensive, and the computer power required is considerable.
In the end if could save a lot of trial and error.
Rather than running a 30-40 trial DOE you could narrow it down to maybe 5-6 empirical runs.

Thank you very much
Yes that's true, I aim to reduce trials.
If it's possible, could you guide me to ICME, where to began or anyone could help?

 

[Compositepro]

this sounds like a huge project. Too large to be justifiable by one user. This is something that a university or HPLC maker could already have developed. Ask your HPLC provider.