Reigning in Multidimensional Data

My group is working on several new things for GC×GC right now. Firstly, we have added in peak width predictions to our retention time predictions. Importantly, obtaining the data to make these predictions can be done at the same time as obtaining the data to get the thermodynamic parameters for retention times. That development is very exciting because now we can start to work on optimizing separations automatically, which is something that you cannot really do if you do not know how wide your peaks are.

Our online website for doing these calculations (retention times only first – with the peak width module to come) will be up and available for general use soon. I’ll admit that it has been “coming soon” for a long time. As many readers will know, there is always something more urgent that comes up, either in the lab or with the two co-stars in my photo. However, I really expect to have it up and fully running over the summer.

We are also working quite diligently at expanding our unique ion filter (which we published in Analytical Chemistry last summer) to two dimensions for handling GC×GC-MS data. There, the data reduction is well over 99 percent, and it really speeds up the data processing and model quality as opposed to when we use the entire raw data set. Notably, there are some dangers with the alignment algorithms in 2D when using this ion filter. When moving peaks around on the retention plane, spectra from different regions will be blended, possibly creating artefacts. We have some ideas about how to get around this, but we aren’t quite ready to talk about those just yet...

Perhaps the most exciting thing for me right now is that we have one of the new vacuum-UV detectors from VUV Analytics to play with for a little while. It is a very interesting piece of hardware – and we are still working on what we can and cannot do with it in GC and GC×GC modes – for more on that, check out Kevin Schug’s article. We will certainly have something to show (I don’t know what yet) using this detector with GC and GC×GC at ISCC & GC×GC 2015.

A final thing that many users of GC×GC instruments will be interested to see from our group in Texas is our poster that shares how we redesigned the source for our Pegasus. Short version: ours was dirty and not tuning properly, we couldn’t afford to replace the whole thing, so we broke it even more and then rebuilt it. The new version works great and we can clean it again if we ever need to.

I look forward to seeing you in Texas!

The new sheriff in town  by Daniel Armstrong

Wrangling orthogonality in multidimensional chromatography  by Michelle Camenzuli

Reigning in multidimensional data  by James Harynuk

Vacuum-uv lone star versus ms  by Kevin Schug

Rodeo champs  by Mark Schure

Young guns: ionic liquids for gcxgc  by Jared Anderson