Posts

Cold War

Please find the similarities: http://www.ansa.it/web/notizie/rubriche/english/2010/03/26/visualizza_new.html_1737522932.html http://acdlabs.typepad.com/freenmrblog/ http://www.telegraph.co.uk/sport/football/leagues/premierleague/chelsea/7457982/Chelsea-v-Inter-Milan-as-it-happened.html To tell the truth, I will always like Russian people because of Cajkovskij, Botvinnik, Tolstoj, Kramnik, Pu�kin, �ostakovic and I also like the Ucranians Lobanovs'kyj and Prokof'ev, the Latvian Tal', the Azerbaijani Kasparov... I even respect Putin more than Obama (without even mentioning our shameful and unpresentable Mr. B., of course). It is not in my nature to fight. Russians are free to do whatever they like with their own money. Sometime it looks obscene, sometime they find a Samuel Eto'o .

Two Promises

I promised a review on the DOSY Toolbox and the program itself is a promise too. It has only arrived at version 0.8, which is an explicit declaration: it is not completed yet. What could be missing? From my personal point of view, the documentation is largely incomplete. I can easily find out by myself how to perform the basic NMR processing (FT, phase and baseline correction, correction of the frequency scale, and so on), because I have continuously been doing these operations for 25 years with countless different computers. I feel lost when doing the specific DOSY processing. The meaning of the buttons looks clear. I have also read a few papers describing the scopes and the internal details of each method, but I still miss the general picture. The ideal solution for a user like me would be a set of test spectra with detailed step-by-step instructions on how to process them to get the best results and, for the lengthy calculations, the time required. In this way I would have a tool to...

Men at Work

As soon as I began experimenting with the DOSY toolbox I was surprised to discover an unexpected hole, which is just a novel proof of my old theory on NMR imprinting . If your first spectrometer is a Varian, you will become a certain kind of spectroscopist and a certain kind of programmer. If your first instrument is a Bruker, you will become a different spectroscopist and a different programmer. If a brukerist programmer had written this toolbox, he would have imported the frequency domain spectrum and started from there. Mathias Nilsson is instead a Varianist and he imports the FID only. We talked about it and now he agrees with me on the importance of importing and exporting the data to and from as many programs as possible. For example, I might prefer using an external software for the preliminary processing (FT, phase and baseline correction), then the DOSY toolbox for the separation of components, eventually a third software (or the first one again) for printing, visualizing, cr...

Installing the DOSY toolbox on a Mac

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The DOSY toolbox is an open source program written by Dr. Mathias Nilsson that runs on Windows, Linux, Mac and on any other platform covered by MATLAB. I am going to review it next week, while today I am giving a few practical tips that I prefer to leave out of the review, for the sake of readability and tidiness. I know that 14% of my readers have a Mac, and I have verified that the original installation instructions of the toolbox are inaccurate and unclear (for the average Mac user at least), so today I will simply explain how you can install the DOSY toolbox on your Mac. Download the file called DOSYToolbox06_MAC_13May09_pkg from the address: http://personalpages.manchester.ac.uk/staff/mathias.nilsson/software.htm With a double click this archive generates a folder called: "DOSYToolbox06_MAC_13May09_pkg 2". This name is actually too long and useless, therefore I have shortened it into "DOSYToolbox06" and moved the folder inside my home directory. This is not str...

Jake Bundy

What's your position and where are you working? For the past 5 years I have worked as a lecturer in Biological Chemistry in the section of Biomolecular Medicine at Imperial College London. Where have you been working before? Before this, I post-doc�ed at Cambridge; before that, UC Davis; and before that, for my first post-doc, at Imperial College again. Briefly describe your research. I am interested in metabolism in invertebrate and microbial species, and how this is involved in several different biological questions. Some of the projects I currently work on include microbial virulence and pathogenesis; how metabolism is affected by problems with recombinant protein folding in the bioprocessing yeast Pichia pastoris; and using earthworms as biomonitors of environmental pollution. What do you use NMR for? Together with mass spectrometry, I use NMR for metabolite profiling, as part of the technology for metabolomic studies. Although it�s generally less sensitive than mass spec, NMR...

Hands on 3-D Processing

A measure of the computing power available today with a desktop computer is the possibility of processing huge spectra in real time. For example: is it possible to correct the phase of a 3-D matrix interactively, in real time? The answer is: yes and you don't even have to employ more than a single core nor to buy an high-end graphic card. When I mean interactive processing I mean that: - you see a graphic representation of the matrix at each processing stage. - you can play with it, for example change a parameter just to see the effect it has on the matrix. It is always necessary to know and understand the mathematical rules that govern NMR processing. The more you know them the more you enjoy their visual representations. The more you play with the graphics, the more you understand the maths behind. The two things go together. You can find a self-teaching course on basic 3-D processing on the iNMR web site. There is no theory, only a lot of examples and a good measure of practica...

Open Source NMR freeware

Most of the readers arrive here using Google, without knowing me and my blog. Usually they get very angry because they arrive... on the trapping post I wrote 3 years ago! I want to do something to keep them glad... So you want "open source" stuff? Do you know what it really means? Are you ready to compile, test, debug it and add a graphic interface to it? Just because you asked for it, here is a list of available projects. If you know other links, add them into a comment. CCPN NPK matNMR ProSpectND Connjur Newton-NMR nmrproc DOSY Toolbox list of 30+ projects