Monday, June 08, 2009

Stefano Antoniutti

Q. Please introduce yourself to the readers of the NMR software blog.
My position is Associate Professor in General and Inorganic Chemistry since year 2000 at the Dept. of Chemistry, Università di Venezia Ca' Foscari, Italy. I am responsible for Dept. NMR instrumentation and services since Year 1992. I entered the Department in 1983 as a researcher. Since 1983 I have my name in more than 80 scientific papers on ISI classified journals in the field.
My research area is in the field of Inorganic and Organometallic transition metal complexes. The research group I belong to is involved mainly in synthesis and characterization of new complexes.
NMR is the main way of characterization of our new compounds. I began using permanent magnet-pen plotter-1H CW instruments in the early '80s; moved to monodimensional FT NMR in the '80s; today use of multidimensional, multinuclear NMR (1H, 31P, 13C, 15N, 119Sn etc) is my daily routine.
Since 1995 in our Dept. we separated acquisition of spectra from spectral data elaboration, exporting NMR spectra from our Bruker AC instrument to our personal computers, mainly Macintosh machines.
Luckily, after the demise of Bruker from the Mac software area, we discovered the SwaN-MR package (free !!!) which became quickly the workhorse of our daily NMR duties. Today, our Mac users have switched to iNMR, the Wintel users to MNova.

Q. Which other NMR software have you used?
Apart from the built-in software of our instruments (Varian and Bruker NMRs) we began in the '90 with WINNMR, a Bruker software written for both PCs and Macs, in two versions. Some day, Buker decided not to develop any more the Mac version, concentrating their efforts only on the PC side. More or less in the same period I discovered SwaN-MR and Giuseppe Balacco, starting a brand new era for our work: you should remember that Bruker software was very expensive (any license was about €500, in those years, and used a hardware key!), and sadly far from complete, at least initially. For example, only 1H and 13C nuclei were supposed to be used; only after some request to the developers' team it was possible to obtain an improved version, really multinuclear!
In a sense, SwaN-MR (which I still use sometime today on a G5 machine) was a complete breakthrough, having a revolutionary impact on our work!
Giuseppe was very cooperative, so everytime some bug was evident, I obtained in a short time (from hours to minutes !) an improved and corrected version. He introduced the simulation routine on my request, and tailored it exactly as a chemist, in my opinion, needed it, not like a software engineer thinks a chemist should use it: a real dream. The same approach he maintained, and improved, when he wrote iNMR.
I find the latter a very high quality software, almost unbeatable for his price/performance ratio. Surely it can be that a more complete software package exists, but at least at ten or more times the price! (If I remember, current Bruker PC software is in the Thousands € range for a license, and only or PC or Linux boxes).

Q. Is iNMR enough for your needs?
As usual, you use only a small fraction of the opportunities offered by a software; even after having been host of Giuseppe for a couple of times in the last years, to make him to teach us how to use the program, I think that an usage of more than 20% of the opportunity it offers (and are continuously improved) is to be considered unrealistc. Everyday I discover something new, and with more or less the same frequency, new options are offered by new versions of the software, which Giuseppe considers really a commitment to do.
Anyway, iNMR never failed to offer me a solution to any need in my research work, and I always cite it in my papers, hoping to extend the number of its user. I evaluated other software, but none fulfilled my needs like iNMR (and, in the times of Mac OS 7/8/9, SwaN-MR). For instance, its baseline correction routine in bidimensional spectra is outstanding, far better in results than the Winnmr one, letting you extract correlations you would have missed otherwise.


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