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

We are celebrating at Mestrelab these days, and not only because our 5th anniversary is approaching (more on that on a later post), but also because we have exceeded a milestone we are very proud of: we now have more than 50 academic institutions with perpetual campus licenses for Mnova NMR!

Amongst them, there are many very prestigious names, including, but not comprehensively, as I am only mentioning some of those who have given permission to be mentioned on our web communications:

• Yale University
• Caltech
• University of Rhode Island
• Princeton University
• The Scripps Research Institute
• ETH Zurich
• University of Ulm
• Munchen TU
• University of Munster
• Broad Institute at Harvard and MIT
• Ecole Polytechnique Federale de Lausanne
• Simon Fraser University
  University of Colorado at Boulder
• University of Barcelona
• Universidad Autonoma de Barcelona
• CSIC
• CNRS
• …

So why have these guys decided to go with a campus license of Mnova? I think there are several very obvious and very compelling reasons. I could expand on that and add more, but I want to keep this short and simple:

1. This allows them to give all their faculty, researchers and students access to the same platform to process, visualize and report NMR and LC/GC/MS data, independently of the NMR/MS equipment they are working with (with some exceptions in the case of MS, contact us to find out more)
2. They can accommodate Windows (including Windows 7 ), Mac OS and Linux users with one single software application (this is for the NMR and NMRPredict Desktop plugins at present)
3. The licensing is extremely flexible and allows users to work at remote locations even when not connected to the institution’s network (read more about licensing here), so this is great for processing and visualizing data whilst at conferences, working from home, writing up a PhD on a mountain retreat,…
4. Perpetual campus licenses are excellent value for money with a very low cost per head (you can find out more about pricing at our Store ). Just for example, for a University with 300 users, the PERPETUAL license for the NMR plugin works out at around €42 per user, and that is without considering the fact that new users in future will also be able to use the software, so in the long run the institution is looking at €10/€20 per user.

Of course, if any of you reading this are at an institution with a campus license, it would be great to see a comment about your main reasons to buy it, you know better than me!

Free 120 day Campus Trial

What do you do if your institution does not have a campus license yet? The good news is that you now have a great opportunity to try this out and see how it may work for you. We are giving away 120 day campus license installations for all Mnova plugins, to allow institutions to give ALL their users full access to our software for a limited time period and thus evaluate the level of interest in their community and the usefulness of the software in their working day. If you would like to take advantage of this opportunity, all you have to do is Contact Us mentioning BLOG-CAMPUS LICENSE in the subject. We will give you all the instructions and get your institution set up with its campus license in no time! Just imagine all those happy users processing

And just one more thing before I go for today: if you finally decide to get a campus (or other) license for your institution, do not forget that you can donate, at no cost, a similar license to an institution in less developed countries, within our NMR For All program.

Santi marketing campus licenses, customers, licenses, Mnova 12 comments Leave a comment

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

I have just arrived at the ASMS (American Society of Mass Spectrometry) Conference, to be held in Philadelphia during this oncoming week.

You may be wondering, what is Mestrelab doing at an MS conference? The answer is simple, we are launching our new LC/GC/MS plugin for Mnova. As many of you probably know or realize, Mnova has been designed as a container potentially capable of accommodating different analytical techniques, a sort of software suite for Analytical Chemistry. The idea was always to extend our capabilities from NMR to other areas, such as LC/GC/MS, IR, etc.

The benefits to our users are obvious, as they will be able to use the same software application for NMR and LC/GC/MS, and this will result in a smaller learning curve, the ability to report both techniques jointly (which is very often necessary), less software installations and support and the application of the Mnova NMR concepts of speed and ease of use to the new analytical techniques we are incorporating. In addition, we outscore most analytical softwares in many areas such as reporting and exporting capabilities, interaction with 3rd party applications, automation, etc., and all these are leveraged from day one by Mnova MS.

We have now completed the first stage of this process and ASMS will see the unveiling of our Mnova LC/GC/MS pre-release candidate. Our aim is to give this software to approximately 100 users for a few weeks to gather feedback, and then to make it available to our customer base to add to their Mnova distributions, if desired, as an additional commercial plugin. If you are using both techniques and you interact regularly with both NMR and LC/GC/MS, this could well be great news for you. Let us know by writing to support@mestrec.com if you would like to try the pre-release candidate as soon as it is available in the oncoming couple of weeks.

Our idea for Mnova was multiplatform, multivendor and multitechnique. We can now claim to have achieved all of them! Of course, there is a lot still to do In this case, we have stuck to our concept or philosophy of sticking to what we do well and working with experts, and this plugin has been developed in collaboration with Sierra Analytics Inc., who have many years experience in the development of software tools for LC/GC/MS.

Above you can find the first public screenshot of the application. Over the next few days, I will post some more information and videos on this blog, keep an eye on it!

Santi Products analytical chemistry software, chromatography, LC/GC/MS, mass spectrometry, Mnova, MS, MS software 2 comments Leave a comment

I have been meaning to post this blog for a few days, but it has been a crazy couple of weeks. Carlos was more diligent than me, and you can read his post on the subject on his blog, already over one week old.

JCIM has recently published a review of Mnova NMR written by Dr. Tim Claridge, of Oxford University. We are delighted with this review, as we regard Tim as one of the most credible and reputable reviewers we could have had for the software, both in his position as Director of NMR Spectroscopy at the Organic Chemistry Department and as author of High-Resolution NMR Techniques in Organic Chemistry, an NMR educational book widely used by Universities worldwide and also widely used by the Mestrelab team (available from Amazon here, just in case you don’t have a copy yet).

We take our work on Mnova NMR very seriously, and are proud of it, and having it reviewed by such a prestigious figure is both exciting but also slightly nerve wracking, a bit reminiscent of graduation exams (do you remember when you took those?). We could not have been more delighted with Tim’s conclusions, which you can read in the full article, and of which I quote just one excerpt:

‘In conclusion, I would recommend highly this software to any chemist or spectroscopist seeking a desktop package for the analysis of 1D and 2D NMR data sets. Its attractive and intuitive graphical interface combined with some smart functionality will suit less experienced users, while dedicated spectroscopists will also be impressed with the more advanced functionality it contains.’

We are obviously very happy with this endorsement, and very proud of it, and this is the reason why we are shouting about it everywhere (our blogs, website, emails and conversations with anyone who cares to listen). I want to thank JCIM for their interest in Mnova and Tim for the work he has obviously put into the review. Also congratulations to Carlos, Nikolay and our whole development team for the first part of a job well done (lots to do yet!).

BTW, if you have not tried the software yet and you would like to do so, you can download version 5.3.1 from the Mnova download page.

Santi Reviews and Publications Mnova, Review No comments Leave a comment