The Barrier

In the last two years NMR software has kept evolving slowly, but the world around it is changing more rapidly. From a technical point of view nothing important happened; while from a commercial point of view we are in the middle of a revolution. Prices have dropped down considerably. The false categories, the so-called "professional", "industry-standard" programs on a side and "low-budget", "alternative" programs on the other side, have disappeared. The companies that were selling the products in the first category have realized that the true values were actually reversed and adjusted the prices accordingly.
Consider TopSpin, for example. I remember its original price was in the range € 4000-5000. At the beginning of the month, I have visited an industrial lab where they had recently purchased a license for off-line processing. They told me they had paid € 3000 for TopSpin. They had also considered a solution by ACDlabs, but after receiving a quote of € 10,000 they renounced with disgust. The main reason why they prefer TopSpin is that it is possible to process the spectra directly on the spectrometer, with great saving of time. When back into the lab, they simply print the already processed spectra.
Less than 24 hours later I had a pleasant talk with Angelo Ripamonti, from Bruker Italy. He gave me different figures. The price of a license is € 2,000, complete with box, cartaceous manual and CD. They also have an electronic edition, called "Topspin Student Edition". It is the same product, the license expires after 3 years and costs € 99 (as far as I understand, there is no after-sale support; I am not sure, though). With my great surprise, Angelo said that they hope the students will familiarize with TopSpin during their PhD period and remain faithful to it. I used to think that TopSpin was by far the most famous of all the NMR programs; evidently they are not so sure and fear the competition.
On one thing we agreed all along the line: the chemical industry has completely disappeared from Italy (if we are allowed to measure it by the number of magnets being sold). If I could, I would also close the Italian universities (what's its purpose, if there is no industry? the local job market wants nurses, not chemists), but that's another story (Angelo hopes the Universities will grow and buy more magnets).
I told Angelo that I had noticed that ACD had their own "academic edition", which is completely free. I myself have received a copy, though never used yet. I asked for his opinion: could the ACD move be a reply to Bruker's Student Edition? "No", he said, "they are making a lot of money from their NMR database". Translation: ACD is the only competitor in the field of NMR database and they want to monetize as much as they can while the favorable situation persists. Indeed, the "price" I paid for the NMR processor was my email address, which they have already used to advertise the database.
Bruker is also lured by this segment of the market. They bought Perch and are working on it to make a new product that will predict the chemical shifts from the structure. Not the same thing as a database, but with the same purpose.
As my readers know, I had long waited to try the ACD program, because I started this blog with the intention of writing reviews for all the software in existence. Time passed and I have different pastimes today. If I haven't found the time yet to study the Processor and write a review, there are very few chances I can do it in future. The mere length of the manual discourages me. I want however to comment on their commercial move.
(1) It is not correct to first sell a program to several universities and then to give it for free to the rest of the world. Unless they give the database for free to those universities that paid for the processor. That would be a fair compensation. What about, however, the universities who already have bought both products? What about those who never bought anything? After this precedent, how can ACD convince somebody to pay for one of their products, when there's the risk that it becomes free after a few years?
(2) People see with different eyes a program that is free starting from version 1 and a program that is free starting from version 12. Consider, for example, Internet Explorer. It was born as a freeware and it was a huge success, actually a monopoly. It still accounts for 45% of the market. Firefox accounts for the 32%. Opera, instead, started as a commercial product before becoming free. Its share of the market is a disappointing 2%. What people feel is that if the former commercial product was not good enough to sell copies, it is not good enough to bother with.
(3) I don't know exactly why, but ACD has not been lucky, so far, with free programs. Consider their ChemSketch, for example. I have never found a bad review, while I always hear people complaining about ChemDraw. Somehow the latter remains the undisputed no. 1 in the field. Why?
(4) If you want your product to become popular, making it free is a good move, but giving it a catchy name is as much as important. People at ACD have always lacked in inspiration. "ACD NMR Processor Academic Edition" is the less memorable of the names. Even a distasteful name like "BottomSpin" would have proved more effective.
(5) If you analyze the situation in detail, this product is still far from being "free". Whenever you print, the program adds a red line reminding it's not to be used for commercial purposes. The file format is proprietary and not recognized by all the programs (you are locked-in). There is a potential risk that the program becomes commercial again in future.
The battle has reached the first result. It has created a barrier. If a new competitor wants to enter into the arena, its product must be at least as good as today's free programs (and there are at least 3 formerly commercial programs that are available for free today). Given that it costs a lot of time and money to create a new NMR program, while the prices keep falling, the barrier is very high. We are not going to see any novel program in the next decade, neither free nor commercial. If all the investments are made in the field of databases and predictors, even existing processing programs are not going to be revamped, but simply refreshed.
Do not think that users are happy and programmers are sad. Not at all! After 4 years, the most read page of this blog remains "TopSpin Free Download" and readers who comments there are angry as before (the page exists, but there is nothing to download!). All the programmers I am talking with, on the other hand, are quite glad: their programs are selling and nobody went in bankrupt in the last few years, despite the financial crises. Apparently a point of contact has been found between the two sides. The prices are more reasonable than they used to be a decade ago, the programs are better and many customers prefer to pay if they can receive a good service in addition to the product.

Universal Hole

Earlier in this week I cited a paper by Kobzar and Luy. It contains the statement:

The coupling extraction procedure is not yet implemented in any available software.

that confirms and enforces what I have always being saying:

Any NMR program contains some hole and by the time it's filled another hole appears.

What they have found is a kind of super-hole that is common to every program. My first thought would normally be: "If nobody cares, why should I?", but this time I was intrigued by a figure just above the cited statement. That figure resembles a picture of mine I published here a few months ago. Despite the apparent similarity, however, the two methods have little in common.
Driven by curiosity, I looked on the web for anything more recent on the same subject and found this page that describes the very same "long range J" procedure. Does it mean that somebody has already filled the hole?
I have contacted the PR man at nucleomatica and he explained that the procedure is not commercial yet. It is a very simple data manipulation, there is no secret about it, but neither there is demand for it by the market. In conclusion, there is no hurry to make it available (to a distracted public).
Finally he gave me this picture, which is a world-exclusive of my blog:
Believe it or not, what you see is the same multiplet shown into the JMR figure (page 133, fig. 3d). Same molecule, same kind of experiment, another sample, another instrument.
The two experimental multiplets in black differ for the absence (top) or presence (bottom) of an anti-phase coupling. Both traces come from 2-D experiments and the resolution can never be enough to directly measure the size of the coupling.
The green circle hilights a slider. When you move the slider, the program adds an artificial coupling to the upper trace. The result is shown in red. When the red multiplet is like the black multiplet at the bottom we have succesfully simulated the missing coupling AND NOW WE KNOW HOW LARGE IT IS. That's what it's all about.
If you remember, I have gone much further with my unbeatable simulator, because it is able to extract all the couplings with a single experiments.
The strenght of my method is, alas, also its drawback: even when you are interested into a single J value, you are forced to measure them all. It can be very hard in cases like this.
Despite the external similarities the two methods are very different inside, serve two different purposes and can live side by side very well into the same program.