Sunday, August 31, 2008


Nowadays it is common to categorize goods and services, like website hosting for example, under the labels of "recognized leaders" and "low cost alternatives". In our field of NMR software, where every product does its best (and its worst too) to differentiate itself from the rest, any form of categorization is arduous. For a certain period, it was true that some products were updated irregularly, and they could be inscribed into a "low cost" category. The release of Jeol Delta as freeware seemed to break the barrier once and forever. It was a major name, it was the same program used to drive the spectrometers, and it came for free. The public, or at least most of it, ignored Delta, for a reason. It is too much different from what most of us have been used to, difficult to use and impossible to learn. The reaction of public has demonstrated that neither the brand nor the free availability are a guarantee of success.
There are no recipes, there is no known road to success (with the latter word I am only meaning the fulfillment of the desires of the public). Consider that the choice of a program is often a collective choice (a fight?). They don't like having more than one program into the same lab, or even department. It seems to be a font of confusion to use more than a single program. In some cases the members feels reassured if they are using the same program that is endorsed by the recognized expert of the department. In other cases, they just don't think that this can be an issue, because a program is already in use, and who cares if it's good or bad, science must go on.
In theory, the user should not find the most convenient program in general, but the one that was written specifically for him/her. For example, TopSpin was written for the loyal Bruker customers who required the persistence of the old UXNMR command line commands. NMRPipe was written to process multidimensional spectra of bio-polymers. In practice, however, many people prefer TopSpin over NMRPipe to process this kind of spectra. In summary, there are four factors to evaluate:
  1. the original purpose of the program
  2. the other (unexpected) virtues of it
  3. the affordability
  4. the local consensus.
I know nothing about the consensus around you, I can attempt to guess what the initial purpose of each product was.
SpinWorks wanted to solve with a single product both the daily and advanced tasks of a chemistry lab, in other words 1D processing and 1D simulations. NP-NMR, as the name says, is dedicated to natural products. Nuts and NMRnotebook are the ones that really wanted to be "low cost", although my list "today's prices" tells another story. Nuts also has a fondness for the command line, while the notebook has the opposite fondness for automatic processing. The ACD collection has been written with the large pharmaceutical companies in mind. Mnova claims to be everybody's choice, but it also has the not-so-secret ambition to substitute ACD where possible. iNMR has been written for the scientist who needs to observe the spectra on the monitor, while iNMR reader is the product for those who only need to print the spectrum (or PDF it).
The third incarnation of iNMR reader, released last week, is another program that breaks the preconceived ideas about "low-cost" software. To start with, it never belonged to this category, but to the "ultra-low-cost" instead. To continue with, version 3, just because it incorporates the same engine of iNMR 3, is the fastest NMR program in circulation. The fact that speed is important is confirmed, for example, by Bruker. I have a leaflet that says:
The Fastest Spectrometer Ever
Avance(TM) III
The new and enhanced Avance III NMR spectrometer architecture yields the fastest[...]

Now consider that iNMR reader is not just a little bit faster than the software of the Avance; it is a whole lot faster (you need no chronograph to tell which is the winner...).
If speed is not important in your case, it still means many things that you would care about. When a program is so markedly faster than the average, it means that the authors:
  1. Have a deep understanding of the organization of NMR data
  2. Have a deep understanding of the computer and the operative system
  3. Have written fresh new code to solve the old tasks

What does the last consideration imply? That when you buy a "new" program, normally half of its components are made of old (and stale?) code! That's what the speed, or the slowness, can tell.
To finish with, a completely new feature of iNMR reader 3 is automatic phase correction of 2D spectra. This is something I have never written about in my blog, despite the many pages dedicated to its 1-D counterpart. I promise to dedicate an whole article ASAP. For now I can say that the algorithm of iNMR, though unpublished and unknown, really works, at least for those I call "good-looking spectra". With this expression I mean: spectra with a tolerable amount of noise and where all the peaks can be put, simultaneously, in pure absorption.


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