ACD LC simulator

[KalB]

What are thoughts/experiences on LC simulator from ACD Labs? How does it compare to other chromatography software programs? Also, is anyone aware of the theory behind the Prediction and Optimization modes?

[tom jupille]

I believe that all of the commercial chromatography modeling programs, "under the hood" are basically interpolation programs: you give them results under different conditions, and the programs interpolate using an appropriate fitting function. The fitting functions are fairly well defined (e.g., log(k') as a linear function of %B in reversed-phase), so they all tend to give similar predictions.

[DJ]

I hear Dry Lab is nice... I've never used it.. couldn't afford it

[bisnettrj2]

Waters has a program paired up with their UPLCs and Empower platform for doing (almost-)automated method development called Fusion, which is made by a company called S-Matrix. I saw a presentation on it today - it seems like if you're in the business of doing method development for FDA or USP-scrutinized work, this software will make your life a lot easier. The thing about Fusion is that it uses the actual results from runs performed on the Acquity system with your parameters, and helps you determine a method that will be robust and optimized for your particular separation. Cuts down on the trial-and-error method of changing one variable at a time, and optimizes the separation using the real-life data from the runs undertaken on your system. And, the presenters said it was better than DryLab because DryLab assumes the changes in a method parameter result in linear changes in the chromatography, when in fact (they claimed) the changes made in a method might be additive, linear, exponential, etc. There's a super-complicated equation the presenter didn't bother explaining that looked, well, super-complicated, so I must assume it's true...

[Alex Buske]

Hi,
another sales rep told me that they can optimize the chromatography just by entering the molecular structures. I am planning to buy that software and start a new career as chromatography method optimizer,and as i dont need an HPLC any more, the Buisness would be based somwhere in the Carribean [\irony].
We bought once a Empower/Drylab package and the usability was limited by the peak detection function. I don't see there any changes to the fusion package.
On the other hand Drylab could be used offline and one can actually create Models with linear, quadratic.... interpolation. Ternary mixtures were quite good simulated with an quadratic function - similar to the pH model.

Alex

[aceto_81]

The Fusion software is more or less some kind of experimental design approach to method development.
By using minimum resolutions, number of peaks, ..... as response, there are response surfaces created and the optimum is searched.
No more peaktracking needed.

On the other hand you have drylab and others which actually simulate the chroms, based on your input.
But this need some carefull peaktracking.

I use Drylab now for about 8 years, and sometimes it is difficult to use, because you need to do the peaktracking. But Drylab never let me down, when I choose another column dimension to see what is possible, the results were quite accurate. Gradients are simulated and verified, and most of the time drylab is right on!

Fusion and other DOE packages can be used, but are limited in my opinion. If you want to do step gradients, this isn't ideally to do. Column adjustements (eg length, diameter, particle size) can't be optimised through this. But for some samples it will be a great aid for your method development, maybe in a faster way than Drylab.

Ace