Update: Mnova MS 25% off price list for existing Mnova customers. Check the promo at our webpage

On a previous post of a few days ago I wrote:

It is clear that the LC/GC/MS market is at a juncture which I think the NMR market has already been at. Too many vendors with too many software data systems for the average user, and a significant interest in a transparent visualization / post processing / analysis tool for LC/GC/MS data. It seems that Analytical Departments are currently split down the middle, with many quite happy to give LCMS or GCMS spectra to their chemists in PDF or even hard copy, and many expecting to give them more, and expecting more from them. For the latter, of course, the Mnova MS plugin could be the ideal tool. Over the next day or two, I will blog more on the arguments for this second approach.

Now is the time to elaborate on this. Imagine a typical customer who has in their lab NMR spectrometers from 2 different manufacturers and LC/MS or GC/MS from 4 major manufacturers.  I am sure you would agree this is fairly typical. This customer has streamlined its operation to gain productivity by operating the lab in open access, allowing all organic/synthetic/medicinal chemists (hereon chemists for convenience, as opposed to analytical chemists, I hope I don’t upset any purists) to submit samples directly for experiments and run a routine set of experiments (just a standard 1H-NMR and an LCMS, for example).

The customer then has 2 options:

1. They can analyze the results, verify the samples match the structures proposed by the chemists, annotate the analytical data and prepare a report in the analytical group. This will result in the time of the analytical group being tied up in a lot of routine work and in the chemists having to wait for longer to get their results and continue with their drug design (or otherwise) work.
2. They can make the data available to the chemist who submitted the sample (by placing it on a repository on a server, by emailing to the chemist, etc.) and let the chemists do the analysis, annotation and report preparation. The chemists can then revert to the analytical department for problems, difficulties, for situations when the expected structure cannot be confirmed, etc. The work of the analytical department will then be more focused around problem solving, elucidation, controlling instruments, implementing new experiments and, potentially, doing research. How liberating. As for the chemists, they will get their results quicker and will be able to get on with their work, for those cases where everything goes well.

Option 2, I think, has a few advantages: It is more productive, it allows the customer to get more high-end value out of the analytical chemists and to have a more satisfied analytical chemistry group, with more interesting jobs and more scientific output.

This seems to have become accepted by most companies and institutions when it comes to NMR. In the great majority of cases, when I speak to or visit potential customers, the chemists are the ones doing the post-processing of data and report preparation. However, in the case of LC/GC/MS, the balance seems to be very different, with most analytical departments doing the verification work and reporting to the chemists either on paper or pdf. Paper, of course, has the limitation of being harder to move around, harder to take with you, etc., so a lot more cumbersome from a logistics point of view, not to mention the fact that it does  not work as part of an electronic environment where Electronic Lab Notebooks or other data management tools are being used. Not to mention, of course, the environmental impact of manufacturing all this paper and printer cartridges, recycling of the cartridges, etc.  (you cannot have a serious blog post these days without at least one mention to the environment). PDF is better from those points of view, but still results in a lot of information loss. The chemist gets a result which does not tell him/her much about their data, other than what they were looking for, and that can result in lost opportunities or, if the result is negative, a lot of coming and froing between chemist and analytical chemist, until more is learnt about the failure. This is an inefficient workflow.

Of course, up until now, giving the chemists the ability to run LC/GC/MS in open access was fraught with difficulty (or, at least, hampered by a significant hurdle) for multivendor labs, in that potentially the chemists would have to learn several software packages to handle their data, all of them with different paradigms, different behaviour and, often, inflexible and expensive licensing.

By combining NMR processing and analysis within Mnova, we have aimed to eliminate these difficulties and to allow our customers to run in the second scenario outlined above, with the productivity and satisfaction advantages already outlined, but keeping a very important concept in mind: simplicity and consistency of use of the software and minimal learning curve. This could work something like:

NMR and MS Workflow. Click to see full-size

So, in this scenario, the chemists are doing their own validation and producing high quality reports, ready for submission to registration and other corporate systems, or to publication, or to be potentially included for thesis write up. This does not require involvement from the analytical group, so this group does not become a bottleneck, overloaded by many routine requests from many chemists. The analytical group then get the tough jobs and can focus on those, remaining an analytical group and not a report preparation group.

But, in order to run in open access, it makes sense to ask chemists to learn one single software package, as learning a series of analytical packages would be too time consuming and detract from their ‘day job’. This is where Mnova comes in, offering a fully integrated environment for the chemist to work in, and with the following, highly summarized, capabilities:

Mnova NMR

• Read and process automatically:
  • Bruker, Varian, JEOL, etc.
  • 1D and2D NMR
• Phase and baseline correction
• Peak Picking, Integration, Multiplet Analysis
• Many advanced tools: Deconvolution, data analysis, array handling, etc.
• Reporting, annotations, easy exporting to MS Office, Open Office, PDF, PNG, JPG, EPS, etc

Mnova MS

• Read and process automatically:
  • Agilent, Bruker, Thermo, Waters,  etc
  • LCMS, GCMS
• TIC peak picking and integration
• MS peak picking
• Structure confirmation – match TIC to proposed structures
• Molecular formula elucidation: present possible formulae for a molecular ion
• Reporting, annotations, easy exporting to MS Office, Open Office, PDF, PNG, JPG, EPS, etc

My question is: Has your company / university tried to run with NMR and MS in open access? If you haven’t  yet, you should consider it. And, to facilitate that process, Mestrelab would be delighted to give you a temporary site or campus license so that you can evaluate the potential of implementing this setup. All you have to do is contact us on support@mestrelab.com, or via our website or this blog.

Below you can see a typical report easily generated with Mnova NMR and MS.

Santi Products, marketing Mnova MS No comments Leave a comment

As promised on my last post of a couple of days ago, there are a few things pending, mainly:

• ESOR 2009 trip report (Haifa, Israel)
• SMASH 2009 trip report (Chamonix, France)
• More on the current MS market status for software and the arguments for a tool such as Mnova MS.

All this is coming very soon, but, after seeing this specific question a number of times over the last few days, I wanted to blog about it to make things clearer for our users/potential users out there.

The ideal license model for you will depend on 2 things:

1. How many people will be using the software at your institution or company
2. How intensively it will be used

You have 2 options based on license model (I am ignoring nominated licenses here as this post is concerned with licenses for a whole company or institution and not for individuals/small groups):

1. Campus or Site License
2. Concurrent License

Campus or Site License

The way this works is that you have a maximum number of installations (50/100/150/unlimited).

We provide you with a license server program, which you install, and a license file for the license server (you can check out the instructions for this here). You can then distribute this license file to as many users as you want. What then happens is, these users use the license file to activate the software. Each time a user activates the software, they count as an active user, whether they are using the software or not. When you get to the limit of, for example, 150 people who activated the software, nobody else can activate it.

Concurrent License

These are also known as floating licenses or seats. What you buy is a number of seats for simultaneous usage.

This works as follows: we give you a license server and license file exactly the same as before. An UNLIMITED number of users can activate the software, but only a given number can use it simultaneously. For example, imagine you bought 5 seats - you can have 400 people activated but, at any given time, only 5 can use it. If an additional user tries to use it at that time, they get a message saying the licenses are taken up and they have to try later. (One important aspect to consider is that the lack of limitations for installation is a particularity of Mestrelab, concurrent licenses from other vendors may limit BOTH the number of installations and the simultaneous usage)

• Advantages: This is a cheap alternative if you have a very high number of installations with people who hardly ever use the software

• Disadvantages: If people use the software quite intensively, they will soon take up the available licenses and this results in disruption for other users, who cannot access it when they need it. The other disadvantage is that people have to be connected to the network to be able to use the software, as they need the license server to release a license to them. (This is not entirely true, a seat could be booked to an user if requested from the license server administrator and granted, but of course, this will tie that seat up for the whole period that user has requested).

Our advice.

So, which license you need depends on the 2 parameters I included at the beginning. For academia, we don’t find concurrent licenses work well, as too many people use the software too much and the prices are very much biased towards making the software available to everyone/everywhere/everytime (for the price of approximately 10 seats you can buy an unlimited campus license, and for a 150 user license you can buy around 7 seats - the chances in a community like yours are that more than 7 people will need to use the software at the same time on a regular basis). In industry, this is not so cut and dry.

You can find the prices of all these license packages at our store.

You can read more on the types of licenses here:

• What are campus licenses and why should I have them?
• Should I have concurrent or nominated licenses?

Of course, should you have any questions or love the license model so much you have to buy a license, just write to us at sales@mestrelab.com.

Santi marketing licenses, packages, store No comments Leave a comment

Soon after ACS (read my post about ACS here), I set off for the IMSC 2009, in Bremen, Germany, were Mestrelab had a booth in what is still a very new market for us, LC/GC/MS.

I have to admit that I was surprised by many things in Bremen:

• The excellent park the city has (more on that later)
• The beautiful historic city (more on that later)
• The excellently organized conference and adjacent exhibition
• The popularity of our booth, with many more visitors than I initially expected.

I will start with the last one. It is clear that the LC/GC/MS market is at a juncture which I think the NMR market has already been at. Too many vendors with too many software data systems for the average user, and a significant interest in a transparent visualization / post processing / analysis tool for LC/GC/MS data. It seems that Analytical Departments are currently split down the middle, with many quite happy to give LCMS or GCMS spectra to their chemists in PDF or even hard copy, and many expecting to give them more, and expecting more from them. For the latter, of course, the Mnova MS plugin could be the ideal tool. Over the next day or two, I will blog more on the arguments for this second approach.

In any case, people from this second group were out in force at IMSC. I had more than 70 visitors to the booth who were looking for Mnova MS demos, and some of them have already purchased the plugin, taking advantage of the very attractive promotions currently available for early adopters of the plugin (you can still benefit from them).

As for IMSC2009, it was attended by circa 2,000 people, and both the exhibition and the conference were excellently organized in an excellent venue, the Bremen Exhibition Centre and Hotel Maritim.

A word about Bremen

Finally, a word about Bremen. I was very pleasantly surprised by this Hanseatic city. It has a very diverse and interesting history, spanning 1,200 years, a beautiful historic old city including 2 World Heritage monuments (the Weser-Renaissance Town Hall and the large and impressive statue of Roland in the Market Square), a wonderfully quaint old quarter called the Schnoor, with improbably narrow streets peppered with incredibly attractive restaurants and bars, a rejuvenated river side excellent for walking, the spectacular Market Square itself and the notorious statue of the Town Musicians, of Grimm Brothers fame. It also has many museums (I did not get to any of them) including what I believe to be a state of the art Science Museum. And, for runners, it has just the most incredible park, the Burgerpark, in the centre of the city, with 200has of park and woodland, an inner lake with beaches, a 7-8 km perimeter just on the park area, perfect for a run before or after the Conference, and many beautiful XIX villas and house in the heart of the park, with amazing views (don’t miss the Park Hotel and the Meierei if you visit). I was even lucky enough to run past a Shakespeare representation on the park on the first afternoon there (in German, I am afraid, I wonder what the Bard of Stratford-upon-Avon would have made of that). The nightlife was also much better than anticipated, and we did put it to the test, but, of course, I really should not blog about that…

Dani Uncategorized No comments Leave a comment