Method development software

[Robert Brightman]

Can anyone give me their opinion about the choice of software for LC method development. Is it best to choose DryLab or ACD/ LC simulator for example?

bob

[ravi]

what are you expecting from the software? Control of the LC? Gradients, column modelling, etc?

[Robert Brightman]

What we are looking for is software to speed up method development, basically to do fewer trials and with the possibilty to use gradient elution. Drylab seems perfect for the job but the ACD/LC simulator allows pKa calculation as an extra. I'm waiting for a qoute for the ACD/LC program. Do you have experience with method development software? Is it as good as it sounds?

thanks for your reply

bob

[A.Nonymous]

We use Drylab now for about a year, and it's quiet good.
We also have the combination Waters AMDS with Drylab, but we don't use that often. Maybe there are some other guys/girsl who have experience with Waters AMDS?

[ravi]

I've used Drylab, ACD, and Chromsword. They are standalone applications. I've had great success with Drylab and ACD. They work really well, but still requie some intuition. Chromsword is good, but not in the same league (IMO).

Waters AMDS and Chromsword Plus (I think that's the name) are automated systems that will control your LC (Waters will only control Waters, of course) and Chromsword will control Agilent 1100. They both import the data into the modelling software automatically and then do other runs for you. Thus, you can let it go overnight. I know that Hitachi has a similar system. I prefer the Waters AMDS, but the Chromsword is good as well.

I would think that the Waters AMDS is better since it has drylab, but the cost is crazy if you don't have Waters software already.

[gehtnix]

I like ACD/Labs LC/Sim, it's relatively easy to use and gives good results.

I'm working with the MethodDevelopmentSuite which also includes GC/Sim and offers the full databasing functionality. As with all advanced software you'll have to spend some time to get the feeling for it. A definite plus is the pKa calcuation.
Something really nice - it's understanding a lot of different formats by default and directly interfaces to Millennium32/Empower, Chromeleon, TotalChrom and Turbochrom - so it's perfect for heterogeneous environments.

In the MDS there is even an application database included which can be accessed and searched via ChromManager and you can build your own application db.

[Basil]

ravi,

Then if we use Agilent which software is best helping to develop methods and controlling instrument ?

Thanks

Basil

[Rob Burgess]

How intelligent is the AMDS at accurately integrating minor peaks correctly? If it does this wrong then surely any output/results will be severely skewed.

I have not found any CDS system that can integrate as accurately as the human eye. Thus I am f the opionion (still) that manual method development with DryLab is the option I would vouch for.

[Alex Buske]

We also have the combination AMDS and Drylab.
As long as you have an easy problem and huge peaks, the AMDS is the fastest thing (at least in terms of operator time). There are two weak points: Integration depends on processing method parameters and might not be as good as done manually and the AMDS routine takes ages to rinse the column.
A experienced method developer would not be satisfied with the options offered and the flexibility. And finally: the software has to make a desicion on a compromise between robustness and speed and your influence on that desicion is somewhat limited.
I found it easier and faster to make my scouting runs in Empower (even if you have to write all the methods and evaluate the results) and then copy&paste the results via excel to Drylab (there is a method using Empowers export and Drylabs import function, but having all data on a spreadsheet is more convinient to me). That makes it easier and faster to screen a number of column/solvent/temperature pairs.

I have been in contact with people using Cromsword and trying to develop their own software. The basic line: also Chromsword will end up with a suitable method, as drylab does. Both products depend on the right point to start from.
I believe these systems are an useful tool to and not a replacement for people, who understand what tey are doing.

Alex

[tom jupille]

I have not found any CDS system that can integrate as accurately as the human eye. Thus I am f the opionion (still) that manual method development with DryLab is the option I would vouch for.

Both products depend on the right point to start from.
I believe these systems are an useful tool to and not a replacement for people, who understand what tey are doing.

Alex and Rob, you hit the nail right on the head.

By way of background: I was involved for a long time in supporting the DryLab software, and played a supporting role in integrating DryLab with Empower as part of the AMDS. The goal of the AMDS system was to automate the development of "bread and butter" separations (e.g., up to a half-dozen or so major peaks) and free up the chromatographer's time and energy for the more challenging problems (e.g.,lots of peaks, small peaks, etc.).

The problem with any of the chromatography modeling programs is "garbage in, garbage out". Given accurate retention data and peak matching, all of them make good predictions (they should, they all use similar models!). As the samples get more complex, however, partial peak overlaps begin to affect the accuracy of retention times. And as you start trying to develop methods with smaller peaks, peak matching becomes more of an issue (it's hard to get accurate areas and/or good spectra when you're near the noise level).

[ravi]

ravi,

Then if we use Agilent which software is best helping to develop methods and controlling instrument ?

Thanks

Basil

The best system is to use Drylab or ACD offline as you're sure that you have quality data in. However it does take time to do the runs and input them.

The Agilent Chromsword has its deficiencies. It kinda goes up and down the %B scale and counts peaks. There are a lot of claims and I won't comment on them. However, the fact is that you need to do some work prior to this and more after. It saves time on the intermediate reange-finding tasks.

I would strongly recommend an evaluation prior to purchase as you will see if it fits your needs.

[tom_mizukami]

Hi,

We have 2 AMDS systems and I also recommend the standalone DryLab approach. Much more flexible.

I also recommend starting all Chemsits with semilog graph paper and make sure they understand the modeling that is occuring under the covers.

Tom

[A.Nonymous]

An advantage of the AMDS system:
It use the spectral information of your peaks to do the peak tracking, and it will do it much faster as you can.
Don't know if he's always tracking the right way, but maybe it's worht giving it a try?

And you don't have to setup al your instrument methods, AMDS will do so.
A disadvantage: you can't inject multiple vials separately to clearly track peaks. Autoadditions also don't work.

My vision on the AMDS:
AMDS is a good tool for easy samples, but how frequent are these?
You will have to follow the Waters strategy for optimal results:
-perform some test runs with different pH
-choose the best pH
-(make your processing method)
-run AMDS
-probably reprocess and re-automate your AMDS session