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Posts Tagged ‘Automatic Structure Verification’

Mestrelab at SMASH 2010 (II)

October 27th, 2010
Going back to SMASH (see my previous post), one thing I was very interested in, and which many people seemed to be keen to discuss, was the possibility to build automated analytical data systems around the tools offered by the Mnova plugins, the Mnova scripting language and the new Mnova Spectral DB and ASV.
This is very interesting for me, because I think very often, when people are focused on the everyday processing and analysis or their NMR and/or their LCGCMS data, they miss the possibilities offered by the other tools in Mnova, particularly by the scripting, now combined with the Spectral DB and the Automatic Structure Verification (not yet released, but with version 1 very close).
The fact is that all these tools can allow our users (in particular Facilities Managers or Analytical Chemistry Departments) to integrate Mnova much more closely into their systems and, by doing so, to achieve 2 major objectives:
  • Greatly simplify the workflow of the analytical data users they are supporting in their organization
  • Significantly improve efficiency in the handling, processing and analysis of analytical data within their organizations.

The fact is that at these conferences we hear the words: ´Could I…´very often, and the answer now is, most of the times, yes. If you are wondering how these Mnova tools could help make your analytical department a more effective place, you can start by taking a look at this graphic below, which I will discuss in more detail in the next post, but which shows how you can take the majority of your analytical data from acquisition to its final goal (be it registration, publication, or any other) with a very streamlined workflow which imposes minimal time and interaction demands on your users.

This is just an example of what an automated workflow would look like after combining several of the Mnova plugins and a some scripting

This is just an example of what an automated workflow would look like after combining several of the Mnova plugins and a some scripting

And this next graphic shows what this would look like from the point of view of the final user, i.e., the chemist, who is looking for optimum results and maximum information from minimum interaction:

From the final user view point, 4-5 clicks can result on the whole handling of an analytical dataset and its corresponding proposed structure!

From the final user view point, 4-5 clicks can result on the whole handling of an analytical dataset and its corresponding proposed structure!

And how easy is it to achieve this with the current Mnova? Very! You can even ask us to do the work for you, but more on that on my next post!

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ENC 2010

May 10th, 2010

So, I finally get around to writing about ENC, a couple of weeks late, but this is the sign of the times at Mestrelab, things are just TOO busy. I am writing from Shanghai, so I guess I will update information on this China trip in a couple of weeks, to keep the delay up (Probably from Utah, ASMS).

ENC was a good conference considering the difficulties many people had in getting there. In my case, it was really touch and go. I was sitting in my office in UK on Friday morning and decided just in time (about 10 am) that I was not going to be able to fly from Heathrow to Orlando on Saturday morning as planned. I managed to get on a flight from Madrid to Miami for the following day, and then had to deal with the small matter of getting from Herefordshire to Madrid. I was very lucky. I got an Eurostar ticket 15 minutes before they put up the ‘Sold out’ sign. I then had to get a hire car in Paris, because, what do you know, there was a railway strike in France which made it impossible to go by train to Madrid. With so many Brits trying to get out of UK, there were no hire cars in Paris, but I managed to get one (or rather Cristina managed to find me one) in CDG (this meant having to go the wrong way when I got to Paris, but that was a small problem). So, with all this organized, I drove my car to Heathrow, took the train into London, a taxi to St Pancras and the Eurostar to Paris, a taxi from Paris to CDG, where I collected the hire car, and then drove the car (frustratingly having to go past Paris about 2 hours after arriving at Gare du Nord) to Biarritz, just North of the Spanish border. There I returned the car and took a taxi to San Sebastian airport, just a few kilometers away (car hire companies really need to take a look at One Way fees within the EU, driving the car all the way to Madrid was ridiculously expensive). In San Sebastian (by now 8.00 am on the following day) I took another hire car and drove it to Madrid, where I arrived at the airport 2 hours before my departure time! (the drive in Spain was fairly surreal, surrounded by speeding foreign cars all on their way to Madrid airport, I stopped in a petrol station in Burgos where the attendant, who only spoke Spanish and probably gets 10 local customers on an average Saturday morning, had the shop full with 20 Red Bull craving English, French, Dutch and even Swedish people!). 10 hours flight to Miami, 3 1/2 hours by hire car to Daytona Beach et voilá, after 43 hours, I was in the hotel room, ready for our User Meeting the following day! (Well, I am not sure I was ready for the user meeting, but I was there)

santi-enc-odyssey1

But enough of that, and back to the ENC. I think the conference was a success in very difficult circumstances, and the organizing committee managed to make it all work, using web meeting tools so that presenters from Europe could deliver their talks. The organizers, commanded by Carla Marchioro, really did a fantastic job! (We need to be careful with this, otherwise they may decide doing these things by web meeting in future is good enough, and that really would not do!). The suites felt a bit quieter than normal, and that was a shame, but the atmosphere was still good and for us it was very successful from a business point of view.

Our user meeting was very well attended, 30-40 people, which we were pleased with considering there were other meetings being held simultaneously, many people were still travelling, many did not make it at all and that the Daytona Beach was beckoning outside the window! You can take a look at our presentations here. I was very encouraged by the great interest people were showing in GSD (Global Spectral Deconvolution – take a look at this poster for more info), our new algorithm for fully automatic deconvolution of whole 1D NMR spectra. It is amazing to see how quickly our users are coming up with applications for this algorithm. If you have not tried it yet, I strongly suggest that you do, it is available within the standard Mnova NMR distribution (version 6.1, download a free evaluation here if you don’t have it yet). Stan Sykora’s talk on our (his and Mestrelab’s) efforst in Automatic Structure Verification was also received with great interest (also available on the link above).

We also had a lot of interest on our new Script Market idea, to be launched in the next couple of weeks (more on that on a different post, and announcement duly to come on the Mestrelab web page).

The rest of the week was really busy, full of meetings with customers, other people interested in the software, potential collaborators, etc. The community is really very lively and full of ideas, and we left the conference with many more things to do than when we arrived (just what we needed!)

So, this is all for now. I will try to post some ENC pictures later this week, and give an update on our adventures in China as soon as I can!

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