In 2007 Carlos proposed to me a joint project to invent a new algorithm for 2D automatic phase correction. There were two reasons why I replied negatively. First thing first, I am doing research with no grants and no salary. Although there was the certainty of making some money in case the algorithm had been invented, I was doubtful that I could invent this thing any time soon. The second reason was that I have fun correcting the phase manually and I didn't want to spoil my fun. Instead of admitting that any normal person would benefit from an automatic procedure, I am still tempted to teach manual phase correction to everybody, guessing that they can have the same fun that I have. Carlos accepted my answers, at least the first reason. The story seemed to end there, but it was not forever.
This summer I wrote to Carlos that I really couldn't find anything interesting to do during my holidays and that it was better to do some work. He said he had an idea to keep me busy. Guess what? Inventing the automatic 2D phase correction. This time I agreed. I proposed a three-steps roadmap. The first step consisted into trying to correct the phase of a single isolated peak, adjusting simultaneously the 4 parameters involved. The second step was a semi-automatic method in which the user was required to select any number of peaks, even of different sign, and the computer had to do the rest. The preliminary method invented at the first stage would have been the main ingredient. The third stage was the completely automated method.
I liked this roadmap because the first stage looked feasible (I hate wasting time on hopeless research). The other stages were challenging, but, in my heart, I was hoping to find an escape route before arriving there. I was glad enough to have something to do for the first week.
Carlos asked me if I wanted any 2D spectrum to test my ideas. He had already mentally created a list of different cases with different characteristics. An important case was the edited HSQC, containing both positive and negative peaks (and more noise; and no diagonal). It looked more difficult then the other cases. I said: "I have never acquired this kind of spectrum; send me a specimen". When the file arrived I was already working on my project, but not making any progress because my code was infested by bugs (I was out of shape). I suspended my activity to inspect the edited HSQC. Processing it was a relaxing activity, which I did on autopilot. When I saw the 2D plot in front of me, I said to myself: "What have you done? You have corrected the phase without paying the least attention to which peaks are positive and which are negative. Actually you haven't even paid the least attention to where the peaks are located, but the phase is perfectly corrected! What does it mean?"
There was an explanation. Manual phase correction is ALWAYS so easy, at least the coarse correction is easy. I know that if I am moving the slider into the good direction, peaks become narrower and take less space into the map. Because my background is usually white, I know that if the white regions are growing, that is a sign that I am going into the right direction. I stop when the white regions start shrinking again. I immediately realized that my mental process could be easily translated into a computer algorithm. I also noted that the correction along the X axis is independent from the correction along the Y axis. The four-dimensional problem could be factorized into two bi-dimensional problems, easier and faster. I suspended the original project and began to write the new algorithm. In 24 hours I verified that it worked and worked very well. I also debugged the old code (belonging to the original project) and discovered that it was quite unstable: it only worked under ideal conditions.
I was forced to abort the first project, but very happy of having invented something really useful and really new (in a single stage). The weakness of the aborted project was that it had to observe a limited number of points at each time. The whitening method, instead, looks at one million points simultaneously. It's a statistic measure and it's reliable just because it condenses one million of observations.
Today the whitening method is a component of 3 commercial products. It has been already
presented at a meeting and (in the form of poster) at a conference. We have written an article and submitted it to Magnetic Resonance in Chemistry. You may be wondering what the hell we could have written into that article, if six words are enough to state the method: "maximize the number of white pixels". Wait and see. I am convinced that the article will be accepted just because the principle is clear (have you noticed the pun?). If they have published (in many cases of 1-D automatic correction) the articles that describe algorithms that nobody has never seen in practice, why shouldn't they publish ours? Our products can be freely downloaded and you too can test the algorithm!
The natural question is: if this method is so obvious and simple, why nobody else had invented it before? The answer can be found inside
Carlos' blog. While I have been performing REAL 2D phase correction for years, there are people that even ignore that such a thing is possible. What they are doing is the correction of selected rows and columns (traces) or their sum. Actually it's a mono-dimensional correction, but they believe it's a 2D correction. A pertaining example can be found on
Glenn's Bruker-oriented blog. I have had the privilege of performing true 2-D manual correction and it helped me.
Finally, I must confess: I am having a lot of fun with automatic phase correction and after I have invented it I don't want to go back!
This is only moderately useful, because selecting a file is already a time-consuming operation (you have to navigate through the folder hierarchy). The good news is that the computer can find the spectra for you, if you specify the same properties. This is the job of the command "Find". For example, we can ask the list of all the files relating to substances of general formula C5H7NO3:
Yes, the computer understand a chemical formula! Such a search is not restricted to NMR documents. We can however add more conditions to restrict the search, how many conditions we like. For example:
Every time I type a single character the list of results is updated (live). There is also the option of displaying an animated list. It's a cinematic effect that's very characteristic. If you have ever seen iTunes or the iPhone you know what I mean. On my blog I am limiting myself to displaying static pictures, however. Here is how my spectra look like:
And this is only the appetizer! [continues...]
