Saturday, 30 September 2017

Improved User Experience with Mnova 12

In my last post I outlined the major User Interface change in Mnova 12. There are also another bunch of new little features aimed at making user experience even more agile and intuitive. In this post, I’m going to show a couple of them.

New spectral navigation tool

Whilst there were many tools in Mnova for the automatic analysis of NMR spectra, very often it is necessary to zoon in and out to get a closer look at different spectral regions in an interactive way. Mnova already had different commands for those operations but it lacked the ability to go back and forth between the different zooming operations. It was possible to use the undo/redo commands for that purpose, but this would not work if other commands were applied in-between two zooming comands.
Mnova 12 introduces two new commands that can be used to go to the previous or next zoom applied to the spectrum (1D or 2D). Those new command are available either in the View Ribbond tab or in the spectrum toolbar as shown in the picture below

It is also possible to use keyboard shortcuts: Shift + left/right arrow keys

Magnifying fonts

 Sometimes I get Mnova documents generated by someone else in which the font size of different elements is just too tiny. Changing the font size for the multiplet labels, scales, integrals, assignments, etc is a tedious and cumbersome task. 
Now by simply pressing Ctrl + or Ctrl -, all fonts in an Mnova document will be magnified up and down. It can also be done from the View tab as shown below:

Wednesday, 27 September 2017

Mnova 12 Introduces a New Look and Feel

Yes, it is official, Mnova 12 has finally been released! There's quite a lot to tell about it: better interface (optional), new processing and analysis features, improved tools, 64 bits and so on.
Rather than making a comprehensive review on the new features of this version, I’m going to try to show the essentials changes in digestible chunks, starting with changes in the User Interface.

Embracing the Ribbon interface

Mnova started as an NMR only application with limited functionality. Over the years, the application has been growing steadily, both in terms of NMR functionality and the addition of new plug-ins such as LC/GC/MS, molecular editing, DB, just to cite a few. 
As a result, what initially fit seamlessly within a traditional user interface (with menu bars and toolbars), has become an increasingly complex application to navigate, particularly when more than one plug-in is installed. 
For a few years we have been analyzing carefully alternatives to de-clutter the user interface. After much discussion, we finally came to the conclusion that the Ribbon interface was really the one that best suited our needs (or, more importantly, yours).

One of the most interesting features of this interface is that it allows you to focus on a particular plugin (e.g. NMR) without the functionality of another plugin getting in the way.

Hate the Change? No problem

We understand that this change is drastic and not everyone will be happy with it. So, what if you absolutely hate this new interface? No problem, you won’t be forced to use it! You will just be able to switch it off in the Preferences (Modern == Ribbon).

Nevertheless, from my point of view, the Ribbon interface improves usability and User Experience and therefore I strongly recommend it ahead of the traditional User Interface. This is our first ribbon implementation and, therefore, I am sure it still has a lot of room for improvement. If you use it, any suggestions will be very welcome!

Friday, 22 September 2017

ELNs and the importance of live analytical data

Setting the scene

Over the last 25 years, during my bachelor's degree, PhD, Post Doc, and now as director of R&D at Mestrelab, I have had the opportunity to interact with many organic chemists. Most of them, although with their own singularities, share relatively similar procedures and workflows, with their strengths and weaknesses. I have witnessed many advances in the way they conduct their research, but I also must say that there are some areas of it that remain firmly rooted in the past.

An example of the latter which I’m still seeing in many labs is the issue of data loss: In the particular case of academia, research teams are typically made up of (pre)doctoral or postdoctoral students whose residence time is usually between 3 and 8 years, roughly speaking.

During that period, they produce an enormous amount of spectroscopic data (NMR, GC/LC/MS, UV/IR, etc.) to characterize their molecules. Whilst some groups have some sophisticated IT infrastructures equipped with either in-house or third party DBs (including Mnova DB for analytical data), I think it is not unreasonable to say that most of them save their spectroscopy data on their personal computers (e. g. laptops) or in shared folders of their research group (e. g. Dropbox). Data leakage is the result as students leave.

If you're a principal investigator, I'm sure you've found yourself in the following situation: one of your students synthesized a compound some time ago. However, for some reason, you are now considering the possibility that the proposed structure may not be the right one. Obviously, to review this structure, you need to have access to the original spectroscopic data, but unfortunately, the student is no longer part of your research group and you have no way of locating the NMR spectra.

In the same plot line, some students only keep the spectroscopic data of the products that they have successfully synthesized but discard the data of those reactions that did not work in the way they had planned.

These are just two examples of what I consider to be a more general problem associated with the difficulty of efficiently managing analytical information in an organic chemistry laboratory.

Nowadays, many labs are moving from paper-based to electronic laboratory notebooks (ELNs) that offer significant benefits for long-term storage. However, most of them lack the capability to understand and handle spectroscopy data in an integrated manner. Some of them are just repository of PDFs of analytical data generated by some specialized software. This is, in my opinion, a very limited, unproductive and inefficient solution to the extent that data generated in this form has been dubbed as “dead data” where all the valuable spectroscopy information has been removed, reducing it to a series of unstructured set of images and text strings. As it is stored today, analytical data is virtually unusable and tasks like the ones listed below are simply impossible to perform:

  1. NMR data could have been processed incorrectly making a comprehensive analysis of the data unfeasible.
  2. Only some parts of the spectrum could have been reported or the resolution is too low to characterize a compound unambiguously. For instance, accurate determination of coupling constants, inspection of possible impurities or side products in a reaction would not be possible.
  3. Spectroscopic data search: Do I have any spectrum that contains a triplet at 3.5 ppm? This is a question that could not be answered with dead data.
  4. Do I have any spectrum similar to this one?

Some ELNs, in addition to PDF or plain images, also store raw data but do not offer a solution with real spectroscopy intelligence capabilities within a searchable and homogeneous environment.

Mbook 2.0: A spectroscopy-aware ELN

Our ELN, MBook 2.0 is our answer to those issues. It has been designed to take advantage of all the power of Mnova which is tightly integrated with Mbook and is responsible for processing the analytical data acquired by the chemist. The scientist only needs to send the data in a zip file and Mnova will automatically recognize the file format (NMR data such as those from Bruker, JEOL, Varian / Agilent, Magritek, Thermo picoSpin, Nanalysis as well as many LC/GC/MS and UVIR files) and process in a fully unattended way. As a result, a new Mnova document is generated on the fly and saved into the ELN.

This file can be accessed and viewed directly from within Mbook with a new spectral viewer which provides basic navigation tools such as zoom-in and out.  

At this present time Mbook 2.0 does not include spectral search capabilities, but we expect to offer this feature shortly once the integration of Mbook with Mnova DB is completed