Monday, June 08, 2009

Arthur Roberts

Q. Please introduce yourself to the readers of the NMR software blog.
I am a project scientist at the School of Pharmacy at the University of California San Diego (UCSD). I was hired to bring some novel NMR technology that I developed at the University of Washington to UCSD.
I worked as a postdoctoral fellow at the Department of Medicinal Chemistry at the University of Washington and at Washington State University. I started my career as an EPR spectroscopist, where we built instruments. I have been doing NMR, since 2003.
Currently I study the process of drug metabolism, which happens to be the main road block for drug development. We hope that our research will lead to drugs of higher efficacy and fewer side effects. We are developing NMR technology that will allow us to rapidly determine drug bound structures and will speed drug development. We have developed a variety of NMR pulse programs for this purpose.
We do Paramagnetic protein NMR. We also do NMR simulations and write NMR pulse programs.

Q. Which NMR software are you using now?
Topspin 2.1 and iNMR 3.15.

Q. Which other NMR software have you used in the past?
VNMRJ, Spinworks, Sparky, NMRpipe, MestreC, xwinnmr, and MestreNova

Q. How do you rate iNMR?
In terms of NMR software, it is the best in terms of ease of use and power.

It can process 1D, 2D, and 3D. Easy to use and powerful. It can read multiple formats and can convert files to ascii. The graphics are also very nice. No apparent bugs.
It can process 1D, 2D, and 3D. Also powerful, but not very easy to use. I need my data converted to ascii for analysis with other programs and I could not find a way to do it with this software. It can only read Bruker formats.
It can process 1D and 2D data. Powerful and easy to use, but a little buggy. For 2D, the conversion to ascii is not ideal.
It can process 1D and 2D data. Not as powerful as the above programs and very clumsy to use. No easy way to convert data to ascii. It is also very slow.
It can process at least 1D and 2D. Powerful and easy to use, but slow, very slow. I found no easy way to convert my 2D spectra to ascii. Also, several useful features were removed from MestreC for this version.
It can process 1D and 2D. Not as good as Topspin, but equally difficult. This software can not convert to ascii or read other file formats.
It can process 1D and 2D. It is fairly easy to use, but not as powerful as the software above. It is also quite buggy.

This is how I rate all the software and I tested a lot of NMR software:
iNMR > Topspin > Mestre-C > xwinnmr > MestreNova > Spinworks > Sparky > NMRpipe

Q. Is iNMR enough for your needs?
Yes, it does everything that I need including processing 3D data sets and it does it fast. It allows me to read files that I produced at the University of Washington on a Varian Unity Inova and the Bruker Avance III at the University of California San Diego. It allows me to convert files to ascii, so that I can do singular value decomposition of it with a scientific analysis program that we use. It produces publication-quality graphics. It is also very easy to use, so I don't need to spend a lot of time training graduate students or other postdocs on how to use it. I also didn't have to spend a lot of time learning it myself. I can't imagine a lab without it.


At 9:11 AM, Blogger Carlos Cobas said...

I understand that A. Roberts has used a very old version of Mnova because of the following reasons:

1- Mnova can export 1D and 2D spectra as ASCII files in the most simple way: File/Save As/ASCII

2- Mnova is, at least, as fast as MestReC from a number crunching point of view. Old versions of Mnova, specially for Mac, were slower in terms of spectral drawing, but these issues have been resolved and now Mnova is very fast in all aspects
3- It's true that some features of MestReC have not been incorporated into Mnova yet, but it's also true that Mnova has some capabilities not available either in Mnova or in any other software. In addition, next major release of Mnova will have all MestReC features plus some very powerful new algorithms


At 10:22 AM, Blogger old swan said...

The idea behind the interviews is to hear different opinions, not reported by the statistics, and to stimulate discussions. It's already difficult to find someone brave enough to appear with his/her name on the internet, and patient enough to write the answers. How could I find someone who has also tested all the versions of all the programs for all the platforms? And, obviously, Art cannot test the future versions too.
What Carlos writes is true, but it does not contradict what Art says. For the kind of NMR Art does, iNMR remains a better choice because it includes 3-D NMR, because it's faster in processing (exploits an hardware accelarated FFT) and it's still faster in drawing: when working with two or more contour plots simultaneously you can notice the difference (I see the difference even with a single contour plot, but my opinion is less relevant).
Another purpose of the interviews (I hope to publish many of them in future) is to show how vast a field NMR is. I hope the readers will like to compare the interviews (more than analizyng the single sentences). Anyway, a living discussion is even more important, therefore comments like Carlos' are extremely welcome.
If some other reader likes to be interviewed, the door is open.


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