Using toggle shortcuts in Mnova
February 11th, 2011
Use the toggle shortcuts to speed up your work within Mnova.
Interested in qNMR? So are we!
February 4th, 2011
Many of our users have been asking us for solutions for quantitation, and in particular for concentration and assay calculation. Whilst this is something that more often than not the NMR spectroscopist will do in an organization, many of them tell us that they would really like to give this to the chemists, so that they can calculate concentrations themselves.
However, a continuous challenge for spectroscopists and analytical facilities managers is to keep the software simple for their users, as most synthetic and medicinal chemists don´t want to spend a lot of time learning analytical softwares or carrying out complicated workflows.
This is where the RICA scripting engine in Mnova comes into its own. This is a very powerful engine which allows our users to automate most routine workflows achieving huge interface simplification and time savings.
We have developed a couple of scripts which will allow any user to calculate concentrations with minimum effort and interaction.
- The first script is qNMR_Basic script, which calculates concentration based on an internal reference after being manually given the integral regions of interest by the user.
- The second does something similar, but allows you to compare alternative integration methods (analog integration and GSD) and to use internal or external references.
Below you can watch a video of how these scripts work, and here you can read more about them, or buy them if they interest you.
Also, if you have a specific need to automate further the calculation of concentrations in your organization, get in touch with us. Our Mestrelab Services and Scripting group can implement custom scripts for you to make your life much easier! Just think what you could do, things like batch calculate concentrations or assay strengths for whole libraries, populate your own databases with the results, etc. Think what your ideal workflow would be and get in touch with us to find out if it can be implemented for you!
We plan to build more application oriented scripts such as these ones in the near future so, if you have any ideas of things you would like us to do, please let me know through the comments in the blog or write to support@mestrelab.com.
Norwegian Society for Mass Spectrometry Meeting, or a few days in the snow!
February 4th, 2011
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!
How to display page navigation in Mnova
January 27th, 2011
Mnova GUI is a very intuitive one, including the possibility to work in several page is an a powerpoint-like environment
There are two ways to display the ‘Page Navigator’. Just by following the menu ‘View/Pages’ or by clicking on the button to the left down corner.
Mestrelab signs agreement for distribution of Mnova with picoSpin
January 14th, 2011
Many of you may have already read on our website the news of our bundling of a license of Mnova NMR with the new picoSpin spectrometers (see details here). Why has Mestrelab entered into this agreement and how do we see it?
NMR is a very powerful analytical technique, extremely rich in information and has become, for these reasons, a basic weapon in any chemist’s arsenal. The main reason why it may still not be accessible to many chemists around the World is the high purchase cost of the equipment and its very involved and complicated maintenance and upkeep requirements.
picoSpin 45
With picoSpin, all of this is possible, and everyone acquiring a picoSpin system will now get a one year license of Mnova NMR included, to allow them to start processing data straight out of the box. And what happens after the one year? Users may want to move to a perpetual license of Mnova NMR if they have other spectrometers, or they could benefit from our plan to release a ‘Mnova for picoSpin’ version, at a significantly reduced price.
I think this is very exciting and cannot wait to see NMR being used by schools, undergraduate colleges and by many companies which may not have been able to use it until today! Good luck picoSpin!
5 simple steps for a successful campus trial or campus license implementation
January 13th, 2011
More than 100 universities across the world have chosen to make MestReNova available to all their chemists, researchers and students with Campus licenses.
Through all this time, we have learned some lessons from our customers about how to maximize the adoption while doing the trial or in the first steps since the Campus license has been rolled out.
- Create a webpage on your university, faculty or department site where you explain to your users what Mnova is for, where they can get it and how to download their license files (download a PDF file with a suggested text).
Create a page like this one at your site with information for your users
- Make sure your page points to our site and specifically to your specific Campus trial webpage at our site. Our team will send you your specific URL before you begin your trial.
- Distribute an email like this to all possible users and allow them to forward it to their colleagues.
- Encourage the users to join one of our webinar sessions to get started with Mnova or to have a look at our starting guides.
- Do not hesitate to contact our support team to ask any questions regarding the test or our software
Dear friend,
Our faculty has just started a MestReNova Campus trial that will last from January to March 2011.
Mnova is a multipage, multivendor, multitechnique and multiplatform analytical chemistry software suite which will allow you to handle, process, analyze and report all your NMR and LC/GC/MS data in your desktop or laptop computer.
Follow this link to download the software http://mestrelab.com/ and answer this email to request your specific license file.
John Sample
NMR Facility Manager at Sample University
How to simulate an A3BXY system?
November 12th, 2010
The spin simulation feature is an efficient simulator for high resolution NMR spectra which can be used by going to ‘Advanced/Spin Simulation’. This will display the panel to enter the desired values.
To generate an A3BXY system, you will need to first create a system with 4 spin groups. Please bear in mind that A3 is a unique spin group with 3 magnetic equivalent spins, so you will need to type N=3 in label A.
Then, enter the desired values for the other nuclei with N = 1 for all of them . Please note that Mnova doesn’t need to know if the coupling is strong or weak, because Mnova makes the full quantum mechanics calculations by using a rigorous method that takes into account the chemical shift and the coupling constants.
Once you have entered all the values, just click on the ‘New’ button to get the synthesized spectrum.
Once the spectrum has been generated, you will have the ability to assign transitions to protons. Simply hover the mouse pointer over one nuclei and you’ll be able to see all the corresponding transitions in the spectrum and vice-versa.
How to increase the intensity of the traces of a stacked plot
November 4th, 2010
It is really easy to increase/decrease the intensity of the traces of a stacked plot. Just click on the ‘Stacked Spectra Table’ icon, select the traces of interest and finally click on the Multiply button to increase the intensity.
To decrease the intensity, just click on the ‘Divide’ button
Sort Traces in a Stacked Plot
October 28th, 2010
It is really easy to sort traces of your arrayed datasets: click on the ‘Setup Stacked Spectra’ icon to display the applicable dialog box. Then click on the number of the spectrum to change its location and drag it to the desired position.
Mestrelab at SMASH 2010 (II)
October 27th, 2010
Going back to SMASH (see my previous post), one thing I was very interested in, and which many people seemed to be keen to discuss, was the possibility to build automated analytical data systems around the tools offered by the Mnova plugins, the Mnova scripting language and the new Mnova Spectral DB and ASV.
This is very interesting for me, because I think very often, when people are focused on the everyday processing and analysis or their NMR and/or their LCGCMS data, they miss the possibilities offered by the other tools in Mnova, particularly by the scripting, now combined with the Spectral DB and the Automatic Structure Verification (not yet released, but with version 1 very close).
The fact is that all these tools can allow our users (in particular Facilities Managers or Analytical Chemistry Departments) to integrate Mnova much more closely into their systems and, by doing so, to achieve 2 major objectives:
- 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!
Celebrating, Conferences, Mestrelab, Products, Reviews and Publications, support, Uncategorized No comments Leave a comment
