This post is a long overdue return to the Mestrelab World of Sports. We started the company in the first place because we were very interested in NMR peaks, then we added an MS plugin to Mnova as we were very interested in MS peaks, and, to carry on the same vein, Carlos and I undertook some close-up studies of Pyrenean peaks last week. In fairness, I think these peaks where the first ones we became interested in, many years ago, before either of us knew NMR even existed.

The fact is, we have followed cycling all our life, and when it comes to cycling the biggest event is the Tour de France, a gruelling 3 weeks of excessive exertion with a fascinating 108 year history which can be traced to the Dreyfuss affair and which you can read here (it is a truly interesting tale of human enterprise and courage, even if you are not interested in cycling, I really recommend you read it).

This year, La Grande Boucle, another name for the Tour de France, celebrated the 100th anniversary of the first inclusion of the Pyrenees in its course, by spending longer than usual riding over the mountain chain which separates Spain from France. To us, lifelong cycling fans, this meant a combination of beautiful scenery, fantastic cuisine, great wines, hopefully good weather and many legendary climbs, so Carlos and I, with our childhood friend Nacho, headed for the Pyrenees with our bikes and our new Mestrelab Cycling Kit (One small confession, they headed out a couple of days earlier, I joined them a bit later)
For a week, with 2 bases at Arreau and then Luz St Sauveur (great place for an adventure or family holiday, BTW), we followed the Tour and took on some of the most famous, legendary, evocative and terrifying climbs in World cycling. Nacho and Carlos did Col d’Aspin, Aix 3 Domaines and Col de Peyresourde, I then joined them for Col d’Aubisque, Luz Ardiden and, leave the toughest for last, Col du Tourmalet. Last day, on the way home, I went over Tourmalet again on the way to the airport (nearly managed to miss my flight!!!) to compensate for the initial climbs I missed.

I could not recommend this area more. The scenery is beautiful (if you are ever there make sure you visit the Cirque de Gavarnie), you can have some great food (check out Hotel des Templiers in Luz St Sauveur and Viscos in Argelles Gazost, at the foot of Soulor/Aubisque, but in both cases book the previous day) and all kinds of outdoor activities can be undertaken (trekking, rafting, canoeing, abseiling, bungee jumping, rock climbing, etc.). If you are into cycling, then it is as good as it gets, with both the huge mountains or easy accessible rides on beautiful cycle paths!

So, after many hard climbs, and weather that ranged from good to bad to terrible, the main lesson was that starting and running a company is not really very hard and, whatever our customers and users expect from us, it has to be easier than climbing the Tourmalet on a bike in the driving rain!

Santi Mestrelab, Reviews and Publications, Trips and business development Mestrelab World of Sports, Tour de France No comments Leave a comment

Pulpo a feira (Octopus Party Style), the traditional Galician recipe

Still on the subject of celebrations after the Spanish World Cup victory, the team at Mestrelab decided to go out to lunch yesterday to eat some of the local octopuses. Don’t worry, we did not eat Paul the Octopus, he is now far too expensive, just some of his distant cousins. Octopus is a staple of the Galician diet, and, following suggestions that after Paul’s predictions we should not eat ‘Pulpo’ in Spain ever again, we did our best and lasted a whole 24 hrs without touching it!

I have to say the wait was worth it, these guys were delicious!

Part of the Mestrelab team taking good care of the octopuses. From bottom right, and anticlockwise, Roberto (accountant), Maruxa (Developer), Cris (Office Manager), Jose (Developer), Carlos (President), Santi (CEO), Oleg (Developer), Isaac (Developer) and Santi (Developer). Dani (marketing) is behind the camera. We did not have time to give the octopuses names.

Our prediction prior to going to the ‘Pulpería’ (Octopus Restaurant) was that Mestrelab would eat 5 portions of octopus and that the octopus would not eat anything of Mestrelab’s. The prediction came true, proving again that any predictions involving octopusses are amazingly accurate. So, you know what to do, next time you choose your lottery numbers, eat some octopus whilst doing it (or alternatively ask an octopus)

By the way, if you are interested in trying this out, these are 2 ways to do it:

1. Cheap and hard, quite satisfying: Cook it yourself following this recipe

2.  More expensive, very easy and guaranteed satisfaction: visit us at Mestrelab and we will take you out to the Pulperia!!!

Santi Uncategorized No comments Leave a comment

The Spanish football team parade the trophy in Madrid

So, here we go!!!! We are all celebrating at Mestrelab, after watching the very exciting, although not too pretty for the purist, World Cup football final!

For years, Spain was taunted as an underachieving nation when it came to football. But in the last 2 years, they have first become the best football team in Europe and now in the World. It is great to see that the footballers are catching up with the software developers and that we will no longer be known only for making the best analytical chemistry software

Congratulations, Spain!!!!!

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Shanghai was exciting as ever, and we spent most of the week in the Zhangjiang High Tech Area, in Pudong, which many Chinese call Pharma Valley. There we visited many companies, both divisions of Western companies as well as Chinese CROs, as well as holding a presentation/user meeting, which was very well attended, with over 30 representatives from companies in Zhangjiang. It was also pleasing to see that the uptake of our software by Chinese Universities continues to be very fast, with the number of users in China growing rapidly.

Of course, being Galician my stomach is very close to my heart, so I have to comment on culinary matters. Whilst running around the Zhangjiang area, we had several lunches and dinners which never cease to surprise me. If any of you guys are travelling there in business, you need to check out some of these restaurants. First of all, the food is nothing like the Chinese food I have had in the West. It is a lot more interesting and varied, and in Shanghai there is a lot of local cuisine specific to the area, with a particular mention due to a kind of dumpling called Xiao long bao (well, that is more or less how you pronounce it, if you are looking for it in Chinese menus it would look something like 虾肉小笼包 or 蟹黄小笼包, whether it is crab meat or beef – both are excellent. You can see a couple of photos below). All in all, we had several excellent meals, generously accompanied with TsingDao beer, for normally less than $30-$40 for 3 people, despite been in the commercial hub of the country and one of the main commercial cities in the World!

I also took the opportunity to visit the Expo. I must say that, although a lot of it is spectacular (special mention there to the Chinese Pavilion, which we could not enter, but which is pharaonic it is proportions and very becoming in its design, and to the Saudi Arabia Pavilion, with the World’s largest cinema screen, which visitors traverse on a conveyor belt in what is called screen immersion technology. I have to say this is very cool! Again, there are some photos in the photo gallery if you want to check them out) I don’t think the Expo is for me. A lot of queuing and waiting to see some introductions for a lot of different countries, it is an exhausting day. And, judging by the very weird Spanish Pavilion, you may come away with a very peculiar idea of what some of the countries are about. I guess, however, that if the only chance you have to visit these countries is through their pavilions at the Expo, then this may be an interesting and exciting cultural experience.

Whilst in China, I also decided that we definitely need a version of Mnova in Chinese, and this is now in the works. It will be released soon, I hope, as soon as we get our translations from the NMR people at TLWB, our very hard working Chinese distributors.

So, watch this space, I am hoping that we will very soon be announcing some more deals for our software in China as well as our Mnova Chinese version! And, of course, if you go to Shanghai, in particular to Zhangjiang, don’t go away without checking out the Xiao long bao (specially the crab meat one, delicious!)

Santi Mestrelab, Trips and business development Mestrelab in China, mnova china No comments Leave a comment

That is so easy, just double click on the spectral window to display the ‘Properties’ dialog box, select the ‘Common’ tab and uncheck the Title box. Finally click  consecutively on the ‘Set as Default’ and ‘OK’ buttons:

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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)

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!

Santi Conferences, Uncategorized Automatic Structure Verification, conferences, Daytona ENC, ENC, GSD, Mestrelab User Meeting No comments Leave a comment

So, the ACS Spring meeting is come and gone, and here goes my swift, and time pressed as always, report.
We had a very pleasing exhibition, with over 50 visitors to our booth. So, if you did come over and took a look at the software, thank you! Also, it was great that a number of our users who were giving talks stopped by to tell us about the talks they were giving and in many cases about Mnova-prepared slides they were going to use in the talks.

People continue to be very excited by the concept of seamlessly combining NMR and LC/GC/MS in one application, which is now possible with the Mnova Suite, and of course, everyone was also excited by our latest promotion, which offers Mnova NMR for free to all those  buying the whole Mnova Suite, between now and the end of May. Many people are taking advantage of this promotion so, if you have not yet, what are you waiting for?

Upcoming products: Mnova DB

The planned release of our Spectral Database has also captured people’s imagination. Once again, the feedback we got is that people really like the idea of being able to have both NMR and LC/GC/MS spectra in a database which is totally integrated within the Mnova GUI and which will not only allow users to perform structure and substructure search, but also peak searches (in NMR and LC/GC/MS) and multiplet searches (in NMR) all from within the standard Mnova front end. The concept is very simple and very powerful, and we are very excited by it! (Have a look at the poster we have presented here)

It was great to see that many of our users were excited and liked the idea too, and, of course, we got some very interesting suggestions which will allow us to release an even better application. We went to ACS looking for beta testers for this DB, to start building a list for when the software is ready (very soon) and we came back with a few of them, so that is great news. If any of you reading this would be interested in beta testing the Spectral DB, just leave me a comment here and I will add you to the list and get in touch to organize in due course.

Of course, we also enjoyed San Francisco a lot, as I always do whenever I visit this wonderful city with great weather! I even managed to catch two Golden State Warriors games, much to the amusement of most locals who thought watching the Warriors was a waste of time. I have to report a mixed bag, with an excellent victory against the Grizzlies on Wednesday and a pretty poor defeat against Dallas Mavericks, but in both cases it was fun and good to get the chance to catch a bit of the NBA (The second best basketball league in the World!).

Now, we are back in Europe but, of course, getting ready to leave for the ENC in Florida at the end of the week. We have a great program there, with a user meeting and, of course, demos at the suite all week. If you are going and are interested, check out what we are doing here.

If you are interested but you are not going, this is also no problem, we will be running a few webinars in May with the contents of the user meeting and our presentations. Just leave me a comment here and I will be in touch with more details.

Santi Conferences ACS, conferences, ENC, user meeting No comments Leave a comment

It is quite easy to renumber the atoms of a chemical structure, just double click on the atom to display the ‘Edit Atom Data’ dialog box. Once there, type the desired number on the applicable cell as shown in the picture below:

Click on the image to view in lager size

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Wow, I have been looking at my last posting and that was more than 3 months ago! Incredible how time flies when you are enjoying yourself!

Of course, the fact that I have not been posting does not mean I have been idle, on the contrary! But now, getting ready to set off for the ACS Spring, it is certainly overdue time to post again.

So, here it goes. This week, we will be exhibiting at the ACS Spring National Meeting, Moscone Exhibition Center, San Francisco, at booth 624. I am excited about this conference, and not only for the fact that it gives me the opportunity to visit a city I really like (San Francisco is a great city in a beautiful area, with lots to do, excellent restaurants, beautiful parks and the stunning Bay, I could write about it for hours!) and to catch an NBA game (or maybe even 2, Golden State Warriors have 3 home games next week!), but mainly because at this exhibition Mestrelab is showcasing a lot of exciting stuff. For me, the highlights are:

• Version 6.1.0 of Mnova NMR, to be released on Monday, with some really good additional functionality (significant improvements to GSD and to the assignment module, which have been a long time coming)
• Version 6.1.0 of Mnova MS, full of excellent new features, from new vendor formats (Masshunter, JEOL, Analyst, Iontrap) to  manual peak picking and integration to many other exciting things. For this plugin this version really is a qualitative leap.
• We will be previewing our VERY SOON to be released Automatic Structure Verification module, designed to help our users validate their structural conclusions in automation.
• We will also be previewing our VERY SOON to be released Spectral Database, our solution to allow our customers to concentrate and pool their spectral work and knowledge in order to optimize productivity in R&D.

All these are major steps forward for us, and I am really looking forward to see what the market reaction is to them. Of course, should any of you be planning to visit the exhibition, come to find us on booth 624 and we will be delighted to show you our latest goodies! If you are not coming, check out some of our posters from the links on this page.

I promise to follow up with some show photos!

Santi Conferences ACS, conferences, Mnova No comments Leave a comment

It is very easy integrate a stacked spectrum just by clicking on the manual integration icon and selecting the areas of interest.

Then, just select ‘Active Spectrum’ in the vertical toolbar to show the highlighted spectrum with the integrals.

To navigate through the traces, press and hold down SHIFT and use the up or down arrow keys (or the mouse scroll wheel).

Export to ASCII

Finally, you can export integration analysis to a text file by following the menu File/Save as/MestReNova Integrals.
This will generate a text file which can be loaded into Excel.

Carlos Tip of the day No comments Leave a comment