We had a great conference, with many very interesting meetings, a busy suite and a well attended user meeting. We also learnt a lot from our trial run with the breakfast workshops, which is a concept we will repeat at ENC, but with some changes!

First of all, I want to thank all those who visited our booth or attended any of the events, we really appreciate the support!

And now, let’s go bit by bit, since there is an awful lot to tell you about!

USER MEETING (click this link to view the presentations)

For us, the conference started with our user meeting, held on Sunday, 10th March, at Curlew. The meeting was well attended and there was a lot of exciting stuff going on, including the launch of version 7.0 and of our brand new Mnova Spectral Database, as well as an excellent presentation on Reaction Monitoring by NMR in the pharma industry, presented by Dr. Mike Bernstein, formerly of AZ Charnwood and now a member of the Mestrelab team! Chen presented the new assignment functionality in 7.0, which has been very significantly improved, Stan updated us on progress with Automatic Structure Verification and Jeff Seymour on new features and progress in NMR prediction. A very full program and, more important for our users, a lot of new features and functionality!

Some of the presentation from the user meeting are available from these links in video, and some as PDFs. Do take a look!

• What is new in Mnova – Santi Dominguez (contains video)
• Continuing improvements in NMR prediction accuracy. – Jeff Seymour (pdf)
• Automatic Structure Verification (title to be confirmed) – Stan Sykora (pdf)
• Improvements to the assignment module in Mnova – Chen Peng (contains video)
• Reaction Monitoring by NMR in pharmaceutical R&D – Mike Bernstein (pdf – video to come)
• Introducing the new Mestrelab Spectral DB – Santi Dominguez (contains video)

BREAKFAST WORKSHOPS (click this link to view the presentations)

In addition to the user meeting, we run 3 breakfast workshops, from 7.30 to 7.50 am, before breakfast! These were well attended considering the time of day, and in them we covered 3 areas with very specific applications where we have been doing a lot of work lately:

• Monday 11th April, from 7.30 to 7.50 am: Concentration calculation in Mnova. Single and batch mode in automation
• Tuesday 12th April, from 7.30 to 7.50 am: Ligand binding screening by NMR with Mnova – available in video here (containsvideo)
• Wednesday 13th April, from 7.30 to 7.50 am: Conformational analysis by RDCs using Mspin

Our suite was busy throughout the day and very well attended in the evenings, as you can see from some of the photos, thank you to all those who visited us through the week!

MESTRELAB CONTEST

William D. Brubaker of UC Irvine

And, of course, we also ran the Mestrelab Research iPad contest, which required those taking it to complete a workflow with Mnova, with an iPad going to the fastest person and another iPad being drawn between all the participants.

The fastest, with a time of 2’32″78 was William D. Brubaker of UC Irvine, with very good times too for Jonathan King (UC Berkeley), Hugo Azurmendi (Virginia Tech), Xiaoxue Zhong (Stanford) and Gonzalo Hernandez. The lucky winner of the draw was Xudong Guan, of City College of New York. Congratulations to both of them and unlucky for the rest, maybe next time!

LATE NIGHT PARTYING

We also started a new tradition, taking advantage of the big lounge at our accommodation, with parties each night after the suites closed. We started on Monday night with about 15 people and a finish time of 3.30 am, and then continued to grow until Thursday night, when we were probably around 70-80, and when the Monterrei Police Department had to come to shut us down, at around 4.00 am, after Asilomar Security failed to do so! It was very exciting to be in trouble with US Police for something different to speeding! We look forward to more parties in forthcoming years!

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ENC at Asilomar is coming round again. Exciting! We are already looking forward to those late nights at Suraj’s and to our early morning runs deteriorating into early morning crawls!

We are very busy with preparations for the conference, and this time we have a lot in stall for you:

Our User Meeting will be held at 12.30 pm on Sunday 10th of April, at our Suite, Curlew. Here we will present our latest progress with the software, some new plugins and functionalities, and a few other things! The program reads like:

• 12.00 – Lunch
• 12.30 – Welcome and Introduction – Santi Dominguez
• 12.40 – What is new in Mnova – Santi Dominguez
• 13.10 – Continuing improvements in NMR prediction accuracy. – Jeff Seymour
• 13.40 – Automatic Structure Verification (title to be confirmed) – Stan Sykora
• 14.10 – Break
• 14.30 – Improvements to the assignment module in Mnova – Chen Peng
• 15.00 – Reaction Monitoring by NMR in pharmaceutical R&D – Mike Bernstein
• 15.30 – Introducing the new Mestrelab Spectral DB – Santi Dominguez
• 16.00 – Q&A and close

In addition, we are going to have some super short, super focused breakfast meetings, also at Curlew. The idea here is to give you a flavour of how automation can be used for some very specific applications.

• Monday 11th April, from 7.30 to 7.50 am: Concentration calculation in Mnova. Single and batch mode in automation
• Tuesday 12th April, from 7.30 to 7.50 am: Ligand binding screening by NMR with Mnova.
• Wednesday 13th April, from 7.30 to 7.50 am: Conformational analysis by RDCs using Mspin

Throughout the week, we are also giving away 2 iPads in the Mestrelab Contest! Don’t miss out on this! Just visit us at Curlew and try to complete a workflow in Mnova as fast as possible! The fastest person and one lucky loser will get their iPad on Thursday night! More than 50 people already tried this at our Mestrelab Contest in SMASH 2010!

And much more! Come to see us for a demo of Mnova, a free beer or to take away our latest Mnova tshirt! Or just for a chat, to tell us what you think of the software or to complain about something that has been annoying you for years! We are looking forward to talking to you! At Curlew!

Register now for free.

Registration for the user meeting and the breakfast meetings is free; do it now at our ENC event web page.

Santi Conferences, Mestrelab, Trips and business development conferences, ENC, Mestrelab, Mnova, user meeting 2 comments Leave a comment

Things are getting busier and busier at Mestrelab, and this year we are looking forward to being at quite a few conferences where our users can come and meet our growing team, discuss applications, ask for automation customization, attend presentations or just join us for a beer (or two).

Should you be keen to do any of these, these are our oncoming planned conferences:

• 22nd March: Reaction Monitoring using NMR and Vibrational Spectroscopy Symposium: Current Industry Perspectives at Sandwich, KT, UK.
• 27th-31st March: ACS Spring National Meeting, Anaheim, CA, US.
• 30th-31st March: Data to Knowledge, Alderley Park, CH, UK. At this conference, we have a 10 minute oral presentation where we will cover some of the latest and brightest developments in our software.
• 3rd-6th April: GERMN, Sitges, Spain
• 10th-14th April: ENC, Asilomar, Pacific Grove, CA, US. Here, we will hold a user meeting, as well as several breakfast workshops to discuss different very specific applications, such as qNMR, NMR screening, etc. We will also be running our iPad contest at this conference, so do not miss out on your chance to win an iPad.
• 2nd-6th May: AUREMN Biannual Meeting, Angra dos Reis, RJ, Brazil.
• 5nd-9th June: ASMS National Meeting, Denver, CO, US
• 1st-3rd August: CoSMoS, Chapel Hill, NC, US
• 21st-25th August: EUROMAR, Frankfurt, Germany
• 22nd-26th August: ACS Fall Meeting, Boston, MA, US
• 18th-21st September: SMASH, Chamonix, France. Here we will again hold a User Meeting on the opening day, as well as having the stand. And, once again, our iPad contest!

As you know, for us it is very important to meet as many customers as possible, to know what you think about the software, what we can improve, what else we should work on, and any other ideas that you have. Also, we have a lot of new things to show you this year, new products, new functionalities and new ideas. It would be great to share them with you early on and get your feedback.

So come to see us!

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It is always good if you can combine a bit of science and work with a bit of sport and, when it comes to sport, skiing is one of my favourites. So, when I was told about this meeting, which is held at Hafjell, by Lillehammer, one of the venues of the 1994 Winter Olympics, I was very keen to go.

I have to say that I was very impressed with the meeting. It is small enough (180 people) that it all fits in one hotel, 5 min walk from the slopes, very well organized, with a very interesting and high quality scientific program. I took a particular interest in the excellently delivered opening talk by Peter Hemmersbach, of the Norwegian Doping Control Laboratory, who discussed the history of MS in doping and had some interesting insights into a subject which has Carlos and me very preoccupied at the moment, the alleged doping of Alberto Contador. But there were many other excellent and very interesting talks.

I had a little stand at the exhibition and met quite a few people from the Norwegian MS community, many of which were very keen on the idea of a one single software package which handled both their NMR data (from all different vendors) and their LC/GC/MS data (again from many different vendors), therefore allowing their chemists to focus on and learn just one software to handle their everyday analytical needs in open access. I think the things in Mnova MS which rose the more interest are probably, in this order:

• The ability to handle NMR and MS data in one single software, in single documents and reports.
• The ability to handle LC/GC/MS data coming from most different vendors in one single software.
• The automatic structure confirmation by MS and optionally MSMS and the mixture analysis features.
• The automated scripting capabilities to easily generate reports for saving to ELNs.

On a personal level I managed to do some skiing, which was absolutely great, and I survived the conference despite the fact that the Norwegians seem to like their partying quite a bit (I realized the conference was going to be quite tough when one of the attendees told me he had had an early night the previous evening, as he had left the bar at 3.00 am).

Now, this is what I call skiing - hardly nobody on the runs!

The Olympic downhill run

In 2013, at the same venue, the Norwegian Society is teaming up with the other Nordic societies to organize the Nordic Meeting, and I will definitely be there, trying my hand at some of those runs which I still did not quite manage to nail down this time!

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• 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

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!

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!

Santi Celebrating, Conferences, Mestrelab, Products, Reviews and Publications, support, Uncategorized ASV, Automatic Structure Verification, automation, scripting, SMASH 2010, Spectral DB, workflow tools, workflows No comments Leave a comment

We have just finished the SMASH 2010 conference, and I am keen to post on it as soon as possible. This year, SMASH was held at Portland, OR, in the US. It was an excellent conference, with a varied and very well received program, chaired by Andreas Kaerner and Brian Marquez, which you can check out here.
One very exciting development in the conference was that, for the first time this year, SMASH was organized jointly with CoSMoS (Conference on Small Molecule Science), at the same venue on the same dates, and with joint sessions on the final day (Wednesday 29th). This makes perfect sense, not only for chemists, who regularly use a combination of NMR and LCMS to do their everyday job, but also for us, who have software plugins to handle data from both techniques, and who therefore had the opportunity of getting to 2 different audiences simultaneously. This is a very welcome development and I want to congratulate the organizing committees of both conferences for raising above technique rivalry and pulling this together.
From the Mestrelab point of view, this was an excellent conference, with several exciting things to be highlighted:

1. We had an excellent user meeting, with a total of over 50 attendees.
   

   Chen and Santi with the iPads, about to give them away to the fastest and luckiest at the 'Speed Analytics'

2. We showcased not only a new version of Mnova, 6.2.0, but a newly released product (our Spectral DB, currently on late beta and available to try out if you want to do so, just let us know) and a quickly advancing project which is not yet ready for release or external testing, but which is giving better and better results (our Automatic Structure Verification module, now incorporating NMR and LC/GC/MS)
3. For the first time, we held the new ‘Mestrelab Contest’, in which our users (or any other attendees) got the chance of winning 2 iPads, by completing a workflow in Mnova as fast as possible (one iPad went to the fastest person, another one was drawn amongst all those who took part). The contest was great fun, over 50 people took part, and we had a great time running it, so expect it to feature at future meetings! Andy Phillips (AZ) won the contest, with a time of 3’58” (nobody else got under 5′), and Ana Paula Espindola (UT Southwestern) won the draw. Congratulations to both winners.

Over the next few days, I will blog on these items above, to give you more information and maybe, to set out a contest for those of you who did not come to SMASH, but still want to try your hand at ‘speed analytics’

Santi Conferences, marketing, Trips and business development, Uncategorized conferences, Mestrelab at SMASH, Mestrelab contest, Spectral DB, user meeting No comments Leave a comment

First of all, I wanted to express our support of this move by SMASH and CoSMoS to hold the meeting together. It is an obvious thing to write, but analytical chemistry techniques are means for obtaining information, normally about chemical structures or reactions. Traditionally, conferences about Analytical Chemistry have focused on a specific technique (ENC or EUROMAR for NMR, ASMS Conference or IMSC for MS). This may have made sense when these conferences started, and they were all about the development of the technique and about new methods and experiments, but the fact is that, nowadays, most of the talks and sessions are about applications of the technique to chemical problems, and for most of these it would make sense to take a more holistic view and to tackle questions or problems with as many tools (aka, Analytical Techniques) as possible. From this perspective, we applaud this initiative, as well as new conferences such as Structure 2010 (already held in UK earlier this year) or Data to Knowledge (I hope it does exactly what it says on the tin ), to be held in UK in 2011. From a vendor’s perspective, it is also great to be able to cover two conferences with one single logistical exercise (good for cost, time away from home and carbon footprint), and since we are aiming to closely integrate NMR and LC/GC/MS in our software, Mnova, this new approach fits perfectly with our own view of how Analytical Chemistry should be thought of. So, from Mestrelab, well done to both organizing committees!

That’s that as far as the conference is concerned. Going back to Mestrelab and our user meeting, today I want to focus on our Spectral DB, a new product about to be introduced. There are many different databases and data management tools in the chemistry environment, and I feel we should clarify why we think that it makes sense to spend a lot of time and effort developing a database. These are some of the unique features which I think should make our users (and others) take a look at this new tool:

1. This DB is totally integrated within the Mnova GUI and workflows. This means that it is possible to save your data in the DB as you are working with it in Mnova, and also to run searches against the DB from within Mnova, just by right clicking on the object you are interested in and want to search against. The workflow is tight and makes perfect sense.

2. This DB is ‘spectra aware’. What I mean by this is that, in addition to text, molecular formula, structure and substructure searches, which we are all used to, it allows the user to also search by spectral features (peaks, multiplets, isotopic patterns, etc.). So, you can imagine a situation where I have a spectrum (1D NMR, 2D NMR, LC or GC/MS, MSMS, etc.), let’s say a 1D NMR spectrum as an example, and I can search for a few peaks I am interested in, and find any other spectra in the DB which have the same or similar peaks to the ones I am searching against. Once I find this spectrum, I can immediately find the structure and all other analytical data associated to it. All without ever leaving the Mnova GUI.

3. The Spectral DB also integrates with the NMRPredict Desktop and NMRPredict databases (so I can add records from the Spectral DB which I am confident about to the Prediction DBs used by the prediction engine) and with the Automatic Structure Verification system, so that I can run batch verifications against new data and store passes (or fails, or both) on one or several DBs for management or visualization.

The concept is extremely flexible and I am very excited about it. What users will get out of it, I think, is the ability to combine all spectral knowledge accumulated in their organization to help them make new decisions, with a extremely simple workflow. To paraphrase a much more influential software CEO than me, analytical information at your fingertips!

If you are not coming to SMASH and you will not be able to attend the User Meeting, just let us know you are interested or curious by leaving a comment here or emailing support@mestrelab.com. We are going to run a series of web presentations on these tools, and will keep you posted on when these are being held.

I will post more on the DB and probably on other tools too over the next few days.

Santi Conferences conferences, COSMOS, database, DB, Portland, Reaction Monitoring, SMASH, spectral database, Structure Verification, user meeting No comments Leave a comment

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

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