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!

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2007 was not only the year of the accession of Bulgaria and Romania to the EU, and of Slovenia to the Euro, but it was undoubtedly a year of changes in leadership (Just take a look at this list, which is only the main, or best known, leadership changes in that year: Ban Ki-moon took over Kofi Annan as UN Secretary General, Nancy Pelosi became the 1st Female Speaker of the US House of Representatives and, more importantly, the first democrat speaker for a while, Nicolas Sarkozy took over Jacques Chirac as President in France and Gordon Brown over Tony Blair as UK Prime Minister, Yasuo Fokuda took over as Prime Minister of Japan from the resigning Shinzo Abe and President Vladimir Putin did the same in Russia over resigning Prime Minister Mikhail Fradkhov, paving the way for Dmitry Medvedev to become the new President, John Howard was finally defeated in an Australia Election by Kevin Rudd and Cristina Fernandez de Kirchner became the new President of Argentina). And Mestrelab set off at the beginning of the year with the intention of continuing to work towards a change of commercial leadership in the NMR, and eventually Analytical Chemistry, software market. And to do so, we continued to work on our already not so secret weapon, Mnova, which we were convinced would at least establish a clear technical leadership in the industry.

But even before that, during February, and just after Estonia had become the first country to stage a General Election over the internet, showing the shape (and more importantly, the place) of things to come, we acquired an interest in the internet World ourselves, with our acquisition of a stake in eMolecules, the Southern California based search engine and ecommerce chemistry tool which is set to become the Amazon of chemistry. This was very exciting for us, as we were and remain convinced that eMolecules will bring great value to the same customers we are servicing with our software.

So, with a stake of eMolecules under our belt, Carlos, Nik and I set off for Daytona Beach, and the 48th ENC, ready to finally launch, and unveil, Mnova. The first commercial version of Mnova, 5.0.3, was enthusiastically received by most ENC attendees who visited our booth, and this greatly encouraged us and reaffirmed us in our conviction that we were following the right path with its development. NMR spectroscopists loved the flexibility afforded by its multipage interface, its multiplatform nature, the possibilities open by its architecture and by its unmatched scripting capabilities. During this ENC, we also signed a distribution agreement with Varian for Mnova, which we saw as further recognition by one of the main players in our market of the fact that Mnova was starting to be regarded as the best software tool available. Daytona was therefore very encouraging on that front, although of course, the sight of thousands of 4×4 trucks sporting massive fridges and sound systems being driven into the beach everyday by people who obviously don’t like to walk or be in contact with the sand, even on the beach, was fairly discouraging for Europeans long engaged in the climate change debate. Of course, the discovery, simultaneously to the ENC, of Gliese 581c, an Earth-like planet potentially capable of sustaining life in constellation Libra was a great relief for us.

After ENC, we attended an excellent EUROMAR and Iberoamerican meeting at Tarragona, Spain, where we also had an exhibitor booth, and then the first SMASH meeting held at Chamonix, in France, an spectacular setting used again in 2009 (and it seems as if planned for 2011) and on which I have blogged elsewhere. Chamonix saw the consolidation of our tradition of holding User Meetings at SMASH, with a meeting attended by over 60 people, who outsized the room we had booked for its celebration. Mnova kept proving extremely popular, and our software sales took a huge hike, still well below those of Harry Potter’s last instalment, ‘The Deadly Hallows’, which sold 11 million copies during its first 24 hours in the market and left us thinking ‘if only’ ;-). But we were also doing fine, and industry were starting to take us really seriously, with the end of 2007 seeing Worldwide adoption of the software for general deployment by a couple of very prestigious, multinational pharmas and biotechs which I don’t have permission to mention. All this meant we could keep growing the team with confidence, and we did so with the addition of Pablo, a new Applications Chemist, and Santi, a beautifully named software developer. NMR For All also kept going strong, although of course, it paled into insignificance when compared to Sheikh Mohammed bin Rashid al-Marktoum’s largest ever charitable donation of €7.41 bn (this was of course when things in Dubai were going better).

So, with Mnova well established, eMolecules on the road and our first corporate deals under our belts, and whilst witnessing the assassination of Benazir Bhutto in Pakistan, the abolition of the Nepalese monarchy, the signing of the treaty of Lisbon and the accession of 9 former Easter countries (well, 8 plus Malta) to the Schengen Treaty, and with a careful eye on the UN Climate Change Conference held in early December (déjà vu) in Bali, we waved goodbye to 2007 and marched, full of enthusiasm and hope and with an strengthened Mestrelab, into 2008. And that will be my next post.

We are celebrating Mestrelab’s 5th anniversary!

We are celebrating our first 5 years in business. This post belongs to a series of posts where Santi is summarizing what we did and this 5 years and what we plan to do in the future.

You can find more info at our 5th anniversary web page.

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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

I start with an apology. I  realize the blog has been quiet for a while. This is due to how crazily busy things are with Mestrelab (this is a good thing, I am not complaining) but it makes it hard to keep up with the mailbox and, of course, with the blogs.

So, a couple of weeks ago we spent a few days in Washington DC showcasing our software and giving demos. I want to take the opportunity to thank all those who visited our booth, more than 70 people all together, to get demonstrations of both the NMR and MS plugin.

MS plugin.

The good news is that the MS plugin appears to be well liked by potential users, particularly by organic and medicinal chemists and those supporting them. This probably responds to the software concept, which is very much targeted at the workflow and interest of this specific user profile. Did I make what I planned to make? If I did not, what did I make? So here is what the MS plugin allows you to do easily, implementing a very significant use of automation, and how we see it being used:

1. Transparently open data coming from Agilent, Bruker, Thermo and Waters equipment as well as data in mzXML and mzData format (this is our way of supporting formats we don’t have converters for yet, as these are good intermediate formats)
2. Read in the TIC on the fly, pick peaks and integrate fully automatically, report this information in tables.
3. Display different MS traces by easy mouse interaction, apply background subtraction fully automatically, display TICs for base peaks or for specific Mass ranges and many other visual manipulation features.
4. Compute potential elemental compositions for  a given molecular ion, based on a set of user defined constraints, and report these findings.
5. Match libraries of compounds to LC/MS or GC/MS data, therefore allowing for fast structure verification

This is a very cursory summary and I will follow on my next post with a Powerpoint presentation outlining further detail.

We have, of course, not forgotten NMR. Not at all. Our users were very excited by the possibilities opened by our new deconvolution algorithm, GSD, and also by the Data Analysis and Curve Fitting modules.

ACS Conference

I also represented Mestrelab in the Young Chemists Conference Fun Run. I know, I know. I am not young and I am not a chemist! On the other hand, let me tell you, it was not fun. Well, it was, really, but only after I finished in a very reputable 6th place, it was certainly not fun whilst doing it! If you feel like a laugh, you can check out a photo in C&E News, luckily it was taken at the beginning and not at the end of the race, when things would have looked even much worse!

I was impressed with Washington DC. Particularly, the free museums (great place to take your kids for a few days, as Chen did) and the amazing parks, which join all the main monuments in one single run. This is particularly impressive at night, specially the Capitol and the Lincoln Memorial. I also swang by the Pentagon, which is impressive in its size, and spent an evening walking around Georgetown, which is a nice, European-like town with plenty of good restaurants.

More on the MS plugin and IMSC over the next few days, I promise.

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So, this week we are spending time at very hot and sunny Gothenburg, at the EUROMAR Conference.

We have a booth here as usual, and also had an User Meeting yesterday. I am excited about this conference, as we will be introducing a series of enhancements to the software, with the release due within the next few weeks. I am sure our users will be very happy to read that, in amongst these enhancements, are a couple of things some people have been requesting for a while:

1. A module for line fitting (deconvolution)

2. A module of data analysis, designed for the analysis of diffusion / relaxation / t1 / kinetics experiments.

Both these modules greatly improve on the interfaces previously available in MestReC, and I am very much enjoying the alpha version. The interfaces are extremely easy to use and give great flexibility, with the line fitting module allowing the users to graphically and interactively change all line fitting parameters (line width, chemical shift, signal intensity and line shape, see figure below) and the data analysis module allowing the plotting and fitting of any number of functions simultaneously and the usage of user created functions

In addition, we are also presenting a working version of GSD (Global Spectral Deconvolution). We are very excited about GSD, as it will allow the fully automatic deconvolution of whole 1H spectra, which we see as having extensive applications in NMR automatic analysis, quantitative NMR and automatic verification. The results we are getting are very impressive. Carlos has already posted on GSD on his blog.

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It was an informal conversation with Santiago Dominguez (and Carlos Cobas), exchanging impressions after their travel to Brazil to participate at the 12th Nuclear Magnetic Resonance Users Meeting together with the 3rd IberoAmerican NMR Meeting, both meetings sponsored by the Nuclear Magnetic Resonance Users Association (AUREMN) - see May 13th entry at Mestrelab’s blog.

I told them that AUREMN has just completed 20 years of existence, and that I am extremely proud to be one of the 12 founders. Back in 1988, we envisioned that NMR would be a fast developing and very diverse technique and, as an Association, we should undertake the active role in keeping the user base up-to-date with the developments, mainly holding Conferences that eventually reached a sound structure, which they just have had a chance to be part of.

Knowing that the NMR lab at Princeton University has been a Mnova user for already some time, Santi suggested that I could, sort of, evaluate the software in Brazilian-Portuguese (I know that nowadays, at least grammatically, there is no such thing anymore as Brazilian-Portuguese once the attempt to make uniform the different forms of the language has already been established).

In spite of that, here it goes. If you are not a Portuguese speaker, you can read the review in English below.

Carlos Pacheco’s Brazilian-Portuguese Mnova Review

Concebido e desenvolvido por Carlos Cobas, à época conhecido por Mestre-C, Mnova hoje é um produto sólido, não obstante o sistemático desenvolvimento e o sempre necessário conserto de bugs. MNova é o novo flagship da Mestrelab Research S. L. de Santiago de Compostela, Espanha (recomendo a leitura da revisão do software feita por Claridge, T. J. Chem. Inf. Model. 2009, 49, 1136–1137).

A característica mais eloquente do Mnova, e que o separa dos demais softwares de processamento, é a de que é ele “roda” em plataformas Windows, Mac e Linux. Isso facilita os usuários de Mac, bastante disseminado em academia. Soma-se a este fato a nossa aquisição, há uns dois anos, de três máquinas BRUKER em um ambiente predominantemente VARIAN. Com duas linguagens diferentes, este ambiente híbrido impunha uma restrição e/ou exigia do usuário uma razoável flexibilidade nos dois softwares (Varian 6.1C e TopSpin 2.1). MNova já era então um produto robusto, com um suporte técnico extremamente eficiente, e decidimos estabelecê-lo como padrão em todo o campus.

Mnova assemelha-se ao MS PowerPoint. Cada espectro é “lido” em uma página diferente (slide). O programa oferece as tradicionais tarefas de processamento (apodização, preenchimento com zeros, predição linear, Transformada de Fourier, ajuste de fase, correção da linha-base, integração, determinação dos picos, ajuste de pico de referência etc) mas o aspecto mais útil é o de que a “leitura” do FID (ou do 2D .ser da BRUKER) é apresentada diretamente sob a forma espectral. Entendo como importante esta funcionalidade, particularmente para os iniciantes em RMN; além de facilitar o uso de Mnova pelos químicos, cujo principal interesse é extrair rapidamente os dados da máquina. O reprocessamento do espectro passa a ser, então, uma opção para o usuário, podendo-se inspecionar os dados originais e fazer diferentes manipulações: eles podem ser obtidos através do ícone “FID” na barra de ferramentas.

Dos procedimentos de análise do espectro de 1D, entendo como ponto forte a análise dos multipletos, podendo-se reportá-los em formato JACS, RSC e Angewandte. As principais funcionalidades do programa podem ser acessadas através de ícones na barra de ferramentas ou através de um menu inteiramente customizável, que apresenta-se clicando no botão direito do mouse. Um dos itens que aprecio muito no Mnova é a possibilidade de inspecionar e reportar todos os dados experimentais do espectro através do View->Tables->Parameters->Customize-> More. Essa flexibilidade permite a “customização” dos dados de aquisição e processamento, de forma que apenas os dados mais importantes ao usuário sejam tabulados.

Mnova apresenta, em tempo real, as modificações do espectro tanto em 1D e 2D (e.g. diferentes funções de apodização). Considero funções bastante robustas as correções automáticas da linha-base e de fase em 1D e 2D. No último update (5.3.1.4825) notei o ícone Expansion que permite destacar do espectro regiões de interesse e colocá-las no mesmo slide.

É bastante prática a anotação nos espectros de 1D e 2D. Chamo a atenção também para as excelentes funcionalidades chamadas de Resolution Booster e Compression. O aumento da resolução spectral via Resolution Booster ultrapassa muito em qualidade qualquer manipulação com funções de apodização (e aumenta a precisão na tabulação das características de um multipleto: ?, J). A função Compression usada rotineiramente pode atingir compressões de 200 vezes o tamanho do espectro de 2D, sem perda de informação. Do ponto de vista de manipulação, por exemplo, de um espectro de 2D de 10 MB, é certamente mais rápido fazê-la no mesmo espectro de 500 KB.

Os espectros podem ser copiados/colados do ambiente Mnova para qualquer outro documento; é sempre mais produtivo, no entanto, inserí-los como objetos de programa já que sempre pode-se clicar dentro deles, abrir Mnova, editá-los e voltar ao programa de origem, caso necessário. Os documentos .mnova podem ser arquivados sob vários formatos: pdf, jpeg, e png são apenas alguns exemplos . Há também a versatilidade de arquivar todas as páginas do documento ou apenas algumas.

A predição dos espectros de 1H, 13C e outros núcleos pode ser efetuada através de um módulo adquirido separamente. Este .dll é fornecido pela Companhia Modgraph. Testei o módulo por algum tempo e sua performance foi similar a do concorrentes; notei a invariância da predição à estereoquímica, o que é importante no desevolvimento de reações com controle dos centros quirais. Um produto completo, que considera a estereoquímica na predição, pode ser adquiro diretamente com a Modgraph.

Chamo a atenção de tutoriais, videos, scripts e aplicações que podem ser encontrados na página da Mestrelab.

O uso de Mnova já há algum tempo pelo laboratório de RMN de Princeton tem-se mostrado uma excelente decisão. A curva de apredizagem, pelo menos na manipulação básica dos espectros, é relativamente curta: dependendo do usuário, pode-se usar Mnova confortavelmente em cerca de 1,5 a 2 horas. O software é bastante intuitivo, e sabendo-se a priori quais operações são necessárias para extrair os dados de RMN, os ícones e menus (além do Help e manual) pavimentam a estrada de uma poderosa ferramenta, flexível, intuitiva e em constante evolução.

Execução: a avaliação foi executada em Mnova 5.3.1-(4696 e 4825), em W/Vista 32-bit com Intel® Core™ 2 Duo 2,33 GHz de CPU, 2 GB de RAM. Foram feitos testes igualmente em Mac OS X (Leopard) e Linux RHEL 5, todos com excelente desempenho, comprovando a indistinta funcionalidade do programa em relação à plataforma. O software é disponibilizado para baixar na página da Mestrelab (www.mestrec.com), e a instalação é rápida (~20 s). Dependendo da existência de versão anterior, o prodedimento de instalação de uma nova versão ou update pára, informa que vai desinstalar a versão existente, e pede confirmação para continuar. Em caso de concordância, o procedimento prossegue sem necessidade de intervenção do usuário, instalando um ícone do Desktop.

Recomendo também baixar o manual: o Mnova está muito bem documentado e o manual torna-se uma excelente fonte de consulta.

Uma observação final: existe a versão Lite do Mnova (para processamento de 1D apenas). Talvez para laboratórios que de CQ e alguns outros valha a pena enveredar por essa versão. Mas em qualquer laboratório de RMN que apóia um mínimo de atividade de caracterização estrutural e um mínimo de atividade em síntese orgânica, a utilização hoje de técnicas bidimensionais é imprescindível. Nesse caso, a versão completa do software faz-se necessária.

O software já tem interfaces em Inglês, Japonês, Russo, e Espanhol. Talvez uma interface em Português seja algo factível, dependendo do volume de uso.

Nota de Mestrelab: Se você gostaria de avaliar gratis o Mnova, ou de comprar uma licença, clique aqui.

Carlos Pacheco’s English Mnova Review

Conceived and developed by Carlos Cobas, and previously known as MestReC, Mnova is today a solid software product, even in the context of its systematic development and always necessary bug fixing. Mnova is the new flagship of Mestrelab Research S. L.. from Santiago de Compostela, Spain (I recommend reading the software review carried out by Claridge, T. J. Chem. Inf. Model. 2009, 49, 1136-1137).

The most obvious characteristic of Mnova, which differentiates it from other processing softwares, is that it runs on the Windows, Mac and Linux platform. This enables its use by Mac users, very spread in academia. In addition to this fact our acquisition two years ago of three BRUKER magnets in a predominantly VARIAN environment resulted in two different data systems and a hybrid laboratory which required the users to be reasonably acquainted with both softwares (Varian 6.1C e TopSpin 2.1). By then, Mnova was already a robust product, with an extremely efficient technical support, and we decided to adopt it as our tool of choice for our whole campus.

Mnova is inspired in MS PowerPoint. Each spectrum is imported into a different page (slide). The software offers the traditional processing capabilities (apodization, zero filling, linear prediction, FT, phase correction, baseline correction, integration, peak picking, referencing, etc.) but its most useful aspect is the fact that the FID (or the 2D .ser from BRUKER) is presented directly in the spectral form. I perceive this functionality as very important, particularly for NMR novices; in addition to enabling the use of Mnova by the chemists, whose main interest is the quick extraction of data from the equipment. Data reprocessing becomes, in this context, an option for the user, with the possibility to inspect and manipulate the original data, always available via the toolbar icon ‘FID’. and carry out manipulation

Amongst all the 1D analysis capabilities in Mnova, I find very powerful the multiplet analysis tool, which allows the reporting in JACS, RSC and Angewandte formats. The main functionalities in the software can be accessed via toolbar icons or fully customizable contextual menus available on right clicking on the mouse. One of the items I appreciate very much in Mnova is the possibility to inspect and report all the spectrum experimental data via the View->Tables->Parameters->Customize-> More. This flexibility allows the customization of acquisition and processing data so that only those data most important to the user are reported…

Mnova displays, interactively and in real time, any modifications to 1D and 2D spectra (e.g. different apodization functions). I also find the automatic phase and baseline correction functions to be very robust both in 1D and 2D. On the last update (5.3.1.4825) o icon Expansion has been made available allowing for the reporting of regions of special interest in the spectrum on a separate graphical item which can be placed anywhere on the page.

The annotation of 1D and 2D spectra is very convenient. I would also like to highlight the excelent Resolution Booster and Compression functionalities. The spectral resolution gain rendered by Resolution Booster is very significantly superior in quality to those achieved by manipulating apodization functions) and it increases precision when reporting multiplet characteristics: *, J). Conversely, the Compression function allows to routinely achieve compression factors of 200 times the real size of the 2D spectrum without any loss of chemically relevant information. This allows for faster manipulation of large 2D data sets, with a 10MB spectrum typically becoming a 500KB dataset.

Spectra can also be easily copied and pasted from Mnova to any other document. It is particularly convenient, in any case, to insert them as spectral objects, as this allows in future to click on them to launch Mnova, edit them and, if necessary, to return to the original data for reprocessing. Mnova also allows the exporting to archiving formats such as pdf, jpeg and png, as well as many others, and it is possible to save all the slides in the document or only selected slides.

Prediction of 1H, 13C and even other nuclei spectra is also available via a separately licensed module. This module is provided by Modgraph. I temporarily tested this module and found its performance to be similar to that of other competitors. I would highlight the ability to take stereochemistry into account when predicting or to ignore it, which can be very useful when developing reactions with control of chiral centers.

I would also like to highlight the tutorials, videos, scripts and applications available on the Mestrelab web Page.

The use of Mnova at the Princeton NMR Laboratory for the last couple of years has proven an excellent decision. The learning curve, at least for basic spectra manipulation, is relatively short: depending on the user, comfortable use of Mnova can be achieved within 1.5-2 hours. The software is very intuitive and, knowing the operations necessary to extract the data from NMR, the menus and icons (as well as the Help and manual) smooth the path to a powerful, flexible, intuitive and constantly evolving tool.

Execution: this evaluation was carried out with Mnova 5.3.1 (4696 and 4825), on W/Vista 32-bit with Intel® Core^TM 2 Duo 2,33 GHz CPU, 2 GB RAM. Tests were also carried out on Mac OS X (Leopard) and Linux RHEL 5, all with excellent results and proving the common functionality of the program in all platforms. The software is available for download from the Mestrelab web page (www.mestrec.com), and installation is simple and fast (~20 s). Depending on the existence of previous versions, the installer will prompt for permission to uninstall existing versions. Upon agreement, the procedure continues without need for further user intervention and install an icon on the Desktop.

I strongly recommend the download of the manual: Mnova is very well documented and the manual is an excellent consulting resource.

A final observation: there is also a Lite version of Mnova (only for processing of 1D). This may be an option for QC laboratories, but any NMR laboratory with a bare minimum of structural characterization activities should opt for the full version.

The software is available with English, Japanese, Russian and Spanish interfaces. A Portuguese interface may be a possibility depending on volume of use.

Note by Mestrelab: If after reading this review you would like a free evaluation of Mnova, or to purchase a license, click here.

pacheco Conferences, Reviews and Publications AUREMN, Mestrelab Software, Mnova, Mnova review, Mnova users, Princeton University No comments Leave a comment

So, I guess, in these dates, we should start with a post about ACS and ENC, both conferences we have been to in the last 2-3 weeks.

However, I did not go to ACS, so I am not going to post about that, I will leave that to Chen if he wants to write something. As for ENC, as ever, this was a great conference, at a great location (Asilomar, if you haven’t made it there yet, make sure you do, what a place!), with a great scientific program (take a look at it here) and a fantastic ‘non-scientific’ program, as ever. For our team there (Carlos Cobas, Chen Peng, Stan Sykora and myself), there were a few highlights:

Firstly, on Sunday 29th of March, our Mestrelab User Meeting, held in the afternoon at Viewpoint East. The User Meeting was attended by around 30 people (you know who you are and many thanks for supporting us), which was our room capacity, and included sessions on some of the latest functionalities in Mnova 5.3.1, some works in progress (GSD, automatic verification, etc., more on these later), NMR prediction (related to our NMRPredict Desktop plugin), our newly announced LC/GC/MS plugin for Mnova and Mspin. As well as thanking the attendees, I want to take the chance to thank our presenters (Stan Sykora - eByte, Jeff Seymour - Modgraph Consultants, Chen Peng - Mestrelab, David Stranz - Sierra Analytics, Armando Navarro - University of Vigo). It is always very difficult to trade the golf course, beaches and great walks of Pacific Grove for a software presentation, so we were delighted to see anybody at all there (although we had a sneaky hope nobody would make it and we could therefore go to the beach or the golf course ourselves!). If you would like to download the presentations, follow this link.

Even before that, Yosemite! Carlos and I had a great day there on Saturday 28th. I had never really stopped to think long enough about the significance of the initiatives by the US governments of Andrew Jackson (Hot Springs, AK) and Abraham Lincoln (Yosemite, in fact, amongst others) in the XIX century to protect areas of outstanding natural beauty and turn them into the first national parks. Looking out onto Yosemite Valley, with Merced River at the bottom and Half Dome and El Gran Capitan in front of us, you really have to feel grateful for the vision of these governments who decided ‘average man’ should not be allowed to run amok in these areas, and that they should be protected from normal exploitation.

Within the scientific program of ENC, a couple of highlights, at least for me, were the sessions on past and future. They were very full, and it was very hot perched at the very back of the Auditorium, but they were well worth it, both for the insights into what NMR and the ENC used to be like, and into what NMR (and by extension the ENC) may be like in future. It is always dangerous and troublesome to commit to highlighting some speakers, so I will ;-). Ray Freeman and Richard Ernst were my favourites, always a great pleasure to hear them talk and to be privy to their knowledge and experience, but also their wit (Lord Chesterfield said, and I quote: ‘ Wit is so shining a quality that everybody admires it; most people aim at it, all people fear it, and few love it unless in themselves’. Well, I love it, specially in others - although I don’t mind mine when it appears in rare occasions!). Many others were also great, and both sessions were hugely interesting. Congratulations to the ENC Committee for putting these two sessions together.

Of course, the hospitality suites, with their well developed entertainment themes: Norell and its live music, always excellent, JEOL with the sushi and sake, Varian, Bruker and, as always, that last port for strugglers, Isotec/Spectra Stable Isotopes and their excellent hospitality at Sanderling, were some of us congregated at the end of the night (once again, you know who you are, but don’t worry, I am not mentioning any names. Hope to see you there again next time!). And if you did not get to Sanderling, you haven’t fully been to ENC, but there is always the next ENC, we expect to see you there!. There were also a few ‘after hours’ parties, which kept some of us going well into the morning, another excellent ENC tradition! No details, I am afraid, I am not brave enough!

Still on the subject of hospitality suites, we were at Curlew this year (kind of promotion from Forest Lodge), and we had excellent traffic, I reckon that over 250 people came through the suite during the conference, thank you very much to all of you! In some ways, we were not ready for the location or for the traffic, so we did not have any interesting entertainment, apart from, of course, us and our software, Mnova, which we were heavily demoing all week, and which is not only beautiful but also entertaining in its own right ;-). If you have not seen Mnova yet, you can download it from here. For next time, we are open to any ideas on what we should be doing with the suite, if you have something in mind, which is feasible and not too indecorous, let us know by posting a comment here!

Another highlight was the meeting of the Overseas Chinese Magnetic Resonance Association, held at Surf & Sand. At this event, the new web site for the association was presented. This website is sponsored by Mestrelab, and has been developed by the guys in our company, so this was a subject close to our heart and we were very pleased to see that the meeting was very well attended. If you would like to know more about OCMRA, visit their website here.

So, another fantastic ENC. The Mestrelab team had a great time there, and we want to thank the organizers, our users, the attendees in general, the NMR community and presidents Jackson and Lincoln for making it such a great week!

You can see a few photos of the team working???? at the suite from the Mestrelab team at ENC gallery

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