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:
- 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.
- 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
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 