Canada

Canada must be a large country indeed. Not only it's the land of NMR software (Spinworks, ChenoMX, Mexico are the first titles that come to my mind), it's also a place where opposite working styles grow side by side. Few days ago a signed Canadian reader commented on this blog:
"...there are many who prefer to process their own data in the comfort (and quiet) of their own lab or office."
Yesterday I received a personal email from the University of Alberta:
"However much I push" [off-line processing] "at my colleagues, they remain a bunch of stubborn and conservative scientists. Some of them would even rather scan in NMR spectra for their power point presentations (...) than use" [off-line processing]. "Others insist on accessing Varian NMR files by proxy, instead of using Fugu to get the actual files and to process them elsewhere. Working via proxy makes only postscript files, which are also very large. They are too lazy to save time!".
I won't comment. Just to prevent Ryan's question: a friend told me that ACD is not Canadian but 100% Russian.
For the happiness of my readers I have found a Windows laptop. No matter that I feel uncomfortable both with laptops and with Windows, now I can discover the dark side of the NMR software. I have already installed Advasp and SpinWorks. I have also tried to install the freeware version of NPNMR. The installer did not report any alert, so apparently all was OK, yet the program doesn't start ("initialization failure" it says). Advasp had some note-worthy merits, but it's no more available. It's more useful to review SpinWorks. At first sight, it has been written by a spectroscopist, not by a programmer: usually a good sign. I haven't found the commands "undo" and "close". The absence of the latter is probably due to the fact that only a single spectrum at a time can be opened. I'd like to learn and review this program for you, yet I still have to prepare my oral communication. See at:
http://www.gidrm.org/verbania2007_schedule.html.
It's difficult to be a full-time blogger! (and a part-time blogger too).

Calm

Calm (http://nmrl.ioc.ac.ru/software.htm) is a little curiosity. It is LAOCOON with a graphic interface. I discovered version 2.0 today on Google. The copyright notice only says: Resonance Co., 1991. I didn’t believe it possible to find such an old piece of software on today’s web. Not only I found it, it was one of the first pages that I found typeing "NMR software" on Google. Is it a bug into the search engine, a joke or pure luck?
The program is well documented and available to every one (but at start the splash screen says: “This is illegal copy!”). You need: DOS 3.2 or higher, while the mouse is “desirable". You can use DOSBox (http://dosbox.sourceforge.net) instead of the former, like I did.
When you download Calm, you also find an example (what else if not the classic ODCB?) with the corresponding experimental spectrum. On the web site you find the instructions, step by step, to run the example and to have an immediate feeling of what Calm is like. All in less than one minute.
The web page, which was updated last year, also lists the “Future extensions”, that do not include the porting to another OS. I suppose that the authors gave up after version 2 and the promise of future work has simply remained for historical reasons. Even if the actual name of the author is not reported, it is clear that Calm belongs to the Russian Academy of Sciences. If they are really able to work with 16 years old hardware they are to be praised and their example to be followed. Let’s save the planet!

The Rise and Fall of ACD

Did anybody notice that Ryan posted a comment today? Nice post, but didn't answer to my doubts: (1) Does his software check that both coupled partners show the same identical J? (2) How much is it?
He didn't miss the opportunity (smart man) to insert 5 (or 6?) URLs to the site of his company. This forgotten and ignored blog only counts 20 readers (like Manzoni's), but it doesn't matter. Links from a blog are gold for the Google ranking. Ryan is so polite that he didn't create proper links. He only wrote down the URLS, unfortunately. Now I haven't an excuse to go on his blog and create a cheap link to my commercial site.
In Italy we have a popular discipline called "dietrologia" (no English equivalent, sorry). All of my fellow countrymen study and apply it everyday; I am very ignorant of it but it's something you have to live with, if you want to live here. The vocabulary says that "dietrologia" means: "search for hidden motives behind public events and actions". My question is: why ACD, that spends thousands of dollars (and euro) to sponsor events everywhere in the world, ACD that puts banners on countless web sites, needs some visibility on my blog? Are they worried? Do they feel the pressure of the competition? Are they creating a friendlier public image for themselves?
Ryan is obviously the only responsible of his own actions and he speaks/writes for himself. He is aware, nonetheless, that his boss can potentially read what he writes and, likely, the message is actually directed to the boss. Ryan wrote an important thing: "I would encourage people to just try many different packages and see which one best fits their needs." When, last year, I asked for an evaluation copy of the 2D Processor, I felt extremely DISCOURAGED because they wanted me to SIGN and FAX a form with a lot of unpleasant conditions. The Italian representative (Filippo M.) also tried to SELL me a 1-day training for 500 euro (after a kind discount from an higher listing price). I did not sign and renounced to the evaluation. Now Ryan has come to the point of "encouraging" people to try the software. A huge step ahead, indeed!
If you are using Linux, Solaris, DOS or Mac OS X you couldn't care less, but if you are using another OS:

1. read the informative post of today on Ryan's own blog.
   
2. ask him an evaluation copy (but DO NOT sign anything).
   
3. ask how much is the "2D NMR Manager". I know that the renewal yearly fee is 20% of the listing price, but not the listing price.
   
4. convert him to anti-aliasing, we're well into the 21st century, after all!
   
5. if you guys are really going to make this business, don't forget yours truly here! I claim for my fee!
   

My answer to Ryan: "iNMR reader" costs much less than iNMR because € 30 is the maximum that I am willing to ask to a student. Even so, iNMR sells many more copies than the reader (even to students).

killer app

As you know, Ryan started his own mono-thematic blog on ACD NMR software. In his recent posts he repeatedly praises the "multiplet reporter". It is a simple little piece of software, a sort of translator, that creates a formatted list of chemical shifts and J couplings starting from a table of the same values. As far as I know, it doesn't perform all the possible checks. For example, let's say you have hydrogen A coupled with hydrogen B. If you state that A gives a doublet with J = 7.3 Hz and B another doublet with J = 7.4, the program will not complain (will your reviewer?). I have never used the ACD processor and I may be wrong on this point. I have examined other programs that also have a "multiplet reporter", namely MestreNova and "iNMR reader". [The latter costs 30 or 40 times less than Ryan's product and has far better graphics].
The principle, however, is the same. Ryan says that the multiplet reporter is a killer application; he also gave me a lesson on the meaning of the expression "killer application".
I have a theory about it. They say: theories come and go, facts remain. In my theory what gets killed is the spectrometer. Most of the people don't like off-line processing because:
1) Why buying another program when we already paid a lot for the spectrometer software and its upgrades?
2) They want to seat in front of the spectrometer. It's the most coveted toy in the department and everybody's still a child.
I loved sitting at the spectrometer even when the monitor was placed on top of the electronic console and the noise of the fans was too near to my hears. I had to struggle against their hypnotic power. You know, we Italians like pasta and it's difficult to remain awake after lunch, almost impossible when the fans are going and each Fast Fourier Transform takes from 20 to 30 seconds...
Afterwards I had my own NMR software to use, and it was more funny to use a PC or the Mac. For the rest of us, who don't usually write their own NMR software, the spectrometer fascination remains intact.
The multiplet reporter is the bridge between NMR software and MS Office (or Open Office for some users). It only makes sense if you copy and paste the text into a report (paper, patent, thesis, etc...). Who can use a spectrometer to write a paper? You have no excuse, you can't do it. The bottom line is: we finally have something to convince people to process NMR spectra away from the spectrometer.
To further explore the subject Ryan points to a movie that amply demonstrates how ugly the aliased graphics of ACD are by today's standards. I have no movie. You can get iNMR reader 2.3 from here (requires Mac OS 10.4) or see the "J Manager" in picture or wait for iNMR 2.3 (to be released on Monday).