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Mnova 9.0 introduces a very useful tool that makes it possible to automatically create an NMR spectrum from the experimental NMR description available in journal papers or reports. Using this tool, you can simply copy / paste the description to synthesize the spectrum. Find out more at Carlos’ NMR Analysis, Processing and Prediction blog.
Furthermore, this tool can be used in batch mode to process any number of spectra in journal-like format.
Draw your molecule in Mnova or in any other molecular drawing package (i.e. ChemDraw, IsisDraw, etc and then copy and paste in Mnova) and get a high quality predicted NMR spectrum. Compare this predicted spectrum with the experimental one (if available).
Prediction of NMR spectra was included for the first time in Mnova 6.0, yet it has been continuously improved from version to version in order to produce more robust and reliable results.
The ability to synthesize an NMR spectrum given its full spin system is a very powerful tool both for the analysis of complex 1H NMR as well as for teaching purposes (for instance, to simulate complex strong coupling patterns). The very first release of Mnova with Spin Simulation capabilities was version 5.3. From that point, we have been collecting all the feedback given by our Users and improve it until its current status in version 9.0 which puts together the following new features:
Version 9.0 of Mnova introduces for the first time Reference Deconvolution, a technique used to remove the instrumental lineshape distortion by deconvolving the experimental NMR spectrum using a reference signal, usually one within the same spectrum (which should be an isolated singlet) known to be subject to the identical lineshape distortions.
One important issue faced by versions of Mnova older than 9.0 is that its files can be quite large, particularly when a document contains several 2D spectra.
Version 9.0 includes a very powerful technique that allows Mnova to reduce the size of NMR spectra while preserving their informational content.
Mnova offers a rich set of automatic baseline correction algorithms. Also, old versions of Mnova included the so-called ‘Multipoint Baseline Correction’ in which the User had to identify the points corresponding to baseline regions (also known as control points) which are then used by the software to build a baseline model using different interpolation algorithms (linear segments, polynomials, splines, etc).
Unfortunately, this manual method was not as robust as we initially thought and the process of selecting the control points was fully manual.
Now version 9.0 of Mnova includes a much more robust User Interface for the manual baseline correction algorithm. In addition, it uses a new splines-based baseline correction model which from our experience, yields the best results amongst all the other previously existing methods in the software.
In the last few years, Non-Uniform Sampling (NUS) has emerged as a very powerful tool to significantly speed up the acquisition of multidimensional NMR experiments due to the fact that only a subset of the usual linearly sampled data in the Nyquist grid is measured.
Unfortunately, this fast acquisition modality introduces a new challenge as the normal Fourier Transform will fail and consequently, special processing techniques are required.
Mnova 9.0 supports now NUS 2D spectra acquired in Bruker or Agilent/Varian instruments (more vendors will be included shortly).
Processing of these spectra is done via the new MIST algorithm. It has been shown that this algorithm is very fast, robust and can be executed in a fully unattended way. Furthermore, our method is not sensitive to phase distortions.
Since Mnova 9.0, a number of processing algorithms have been parallelized in order to take advantage of modern multi-core CPUs. In particular, time consuming algorithms such as 2D Linear Prediction and processing of multiple spectra (aca stacked spectra) are now executed using all available cores. We believe that these enhancements are worth the upgrade to this new version of Mnova.
Covariance has emerged in the last years as a very powerful processing mechanism to either improve the resolution of homonuclear experiments or to assist in the interpretation of molecular structures by combining one or several NMR experiments to yield a new NMR spectrum showing correlation of interest.
Mnova 9.0 is the first version that includes all different Covariance techniques, ranging from direct, indirect to doubly indirect NMR Covariance. Former implementations of the algorithms have been rewritten from scratch in order to take advantage of more powerful linear algebra algorithm and latest literature publications.
When it comes to NMR data analysis, the ability to assign NMR resonances to the corresponding nuclides in a molecule is probably one of the most important features that you would expect in an NMR software package. Whilst simple assignments capabilities have been available in Mnova since version 5.0, it only becomes really serious after version 9.1 of Mnova. During the transition from different versions of Mnova until version 9.1 we have made a number of significant improvements in the assignments module which can be summarized in the following list:
Version 7.1.2 of Mnova was the first to include the basic functionality for the so-called Absolute Chemical Shift and X-Nuclides Referencing feature.
Since that version, this feature has grown until a more mature and general purpose referencing tool which makes it possible not only the calibration of X-nuclides spectra but also the automatic alignment of many different spectra. Absolute referencing is a powerful way to ensure that data are correctly referenced. This is equally important in open-access environments as it is under automation, where it helps processes such as Verify be more robust.
Mnova 9 offers a new powerful PCA (Principal Components Analysis). It is the result of our first efforts to include chemometric tools into Mnova and it is meant to give spectroscopists the possibility to interactively work with both stacked spectra and their corresponding statistical plots.
This module incorporates novel binning procedures, including GSD binning which takes advantage of the power of our proprietary GSD algorithm.
For more information check these blog posts:
If you are using a version of Mnova older than 6.2.0 and working with series of NMR spectra (i.e. stacked spectra) like those involved in kinetics, relaxation or reaction monitoring experiments, we strongly recommend you to upgrade your version of Mnova as this feature has been greatly improved.
For more information, please see this:
If you work with arrayed experiments, you will probably want to have the ability to extract some NMR descriptors (for example, peak intensities, integrals, etc) even in those situations in
which your peaks move significantly from spectrum to spectrum or when they overlap with other peaks. To that aim, Mnova offers novel graphical features, including a new selection tool armed with a number of graphical handles that allows you to follow the course of a peak / multiplet across an arrayed experiment as well as automatic alignment algorithms.
Mnova qNMR is a new Mnova plugin that is now free for our academic customers with a valid and updated NMR license.
Simple, assisted NMR quantitation – however you prefer. Concentration or purity determination for everything from the specialist to automatic operation.
Mnova RMis a new plugin that makes the analysis of RM data simple, providing a sophisticated suite of software solutions to what can be somewhat tricky data to analyse.
Edited Sum integration method
A new integration method, “Edited Sum” has been implemented, where the values from Sum method are corrected using a correction factor: Sum(Ps_i)/Sum(P_i).
“Ps_i” are the selected peaks (by default, including Compound peaks and excluding Hidden, C13_Sat and Rotational); “P_i” are all peaks in the integration range.
Int (Edited Sum) = Int (Sum)* (Sum(Ps_i)/Sum(P_i))
Capability to display spectra by peak type
It will be possible to display the spectra with ‘All Peaks’ (default view), only with ‘compound peaks’, only with ‘solvent+impurity’ peaks and also to generate a stack plot with the different views:
Here you can find an example of the stacked sub-spectra view obtained from a 1H-NMR spectrum:
Mnova Mydata is a software environment which allows single scientists to save, store, manage, search and retrieve their analytical data, allowing them to leverage past work and knowledge for future projects.
It will be possible to build 1H, 13C and X nuclei (31P, 19F, 15N, 17O, 29Si) NMR databases from any Mnova document containing a molecular structure with the resulting assignments; which can be used to enhance the prediction results of similar structures.
If you are using a version of Mnova older than 6.0, we strongly suggest you to upgrade to latest version of Mnova if you are interested in creating high quality images from your spectra. Mnova includes now the possibility to define the resolution of the images, either exported as images or directly to the clipboard. Different file formats are available, ranging from raster images (TIFF, PNG, BMP, etc) or vector images (SVG, Metafiles).
After having assigned a set of 1D and 2D NMR spectra to a molecular structure, Mnova allows to easily generate an assignments table ready to be included in any report or to be published in a journal.