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

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, 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

So, I have been threatening a blog about SMASH for a while, and it is time I finally deliver on that (I think it was Moliere, but don’t quote me as I am not sure, who wrote: ‘All men are equal in their promises, it is their deeds that make them different’).

SMASH (Small Molecules Are Still Hot – more on this conference here) was held for the second time (first time was 2007) at Chamonix, France, a fantastic location at the foot of Mont Blanc. I am going to focus on what we did there, so for more information about the conference, visit the SMASH web page or read Stan’s post about SMASH on his blog entry of 4th October.

Mestrelab and Modgraph shared a User Meeting and a stand during the conference, and we were strongly represented there, with 9 people in total. The User Meeting was well attended, with about 40 people making an appearance (although not all braved the whole program . We took the opportunity, both there and during the conference at the stand, to present many of the new goodies in our software, as well as to discuss some of our plans for the immediate future. These were some of the topics which proved most attractive/interesting to attendees, both from industry and academia:

• Our newly released MS plugin for Mnova – many people bought into the idea of being able to handle both NMR and LC/GC/MS in the same platform. I will not expand, as I have written quite a bit on this already in previous posts.
• The new functionalities in Mnova NMR, particularly the Data Analysis module, with its applications for Reaction Monitoring (more on that another day), DOSY, relaxation, etc.; GSD, and its many applications for qNMR and spectral analysis; the new Line Fitting module; and many others. You can go here to find out more or read some of the articles in Carlos’s blog.
• Our plans for a spectral DataBase (more on that later)
• Our plans for an Automatic Structure Verification module (again, I will post on that later, it is still a bit premature, but watch this space, as they say!)
• The significant improvements in NMR prediction announced by Modgraph, which are incorporated in their NMRPredict and our NMRPredict Desktop products.

So, a big thank you goes to all those who spent time with us during the conference, either at the User Meeting or at the stand. We do appreciate the continuous support.

Chamonix, what a place!

Of course, if you did not, that is understandable, with all the attractions of such a fantastic location luring you away from the conference venue. How could we compete with Aiguille du Midi, Mer de Glace, etc.? If you have never been to Chamonix, make sure you make it there. Maybe for SMASH 2011?

The photographs in the article fail to show how spectacular this place is (not helped by some of them having Pablo or myself spoiling them!). What you can see behind Pablo is indeed the Mont Blanc (at 4,810m, the top of the traditional Europe – I am qualifying it because I don’t want to get into new geography discussions about whether the Caucasus is in Europe or not, it is already quite a while since I went to school and you cannot teach an old dog new tricks!) taken from Aiguille du Midi (3,842m easily reached by cable car, don’t think this kid climbed up there! – of course, I did climb on foot to where my photo was taken, in Chamonix town centre BTW, it is well worth it looking at the exhibition of how this place was built, wonder what the Health and Safety executive would have made about that). The landscape shows a view of the Alps from the Aiguille, with the highest in the photo being, I believe, Monte Rosa, the second highest peak in the Alps at 4,634 m. If you don’t know why it is called Monte Rosa, you should look at it from Milano on a winter morning!

Can I try the new functionality or find out more about your plans or get the User Meeting presentations?

Of course you can! Contact us with any questions you have, get the User Meeting presentations here, or download Mnova NMR and MS here.

Santi Conferences conferences, events, SMASH 2009, SMASH Chamonix, user meeting No comments Leave a comment