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Mnova NMR

Mnova NMR

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by Mestrelab Research | Media: Download

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Mnova NMR Software for NMR Processing & Analysis

Mnova NMR 8.0.2, is the latest NMR plugin of the Mnova software suite, is a multiplatform software tool designed for vendor independent (Bruker, Varian, JEOL, etc) NMR data processing and analysis. This NMR Predictor is ideal both for the expert user requiring advanced functionality and for organic or synthetic chemists focused on routine processing with maximum productivity.

  • 1D and 2D NMR processing and analysis made easy
  • Intelligent Peak Picking and Automatic Solvent Recognition
  • Paperless 1D / 2D manual assignments
  • Reaction Monitoring and Data Analysis

Basic 1D and 2D NMR Processing and Analysis

Mestrec’s Mnova NMR plugin is ideal both for the non-expert NMR user looking for an easy to learn software which delivers quick, high quality results, and for the expert user looking for extensive advanced functionality.

Just drag and drop your data from any NMR vendor and get your spectrum auto-processed on-the-fly and ready for NMR analysis. Real time frequency domain processing allows users to make changes to time domain functions and see the result in real time on the frequency domain, thus achieving better results faster in your NMR analysis. Then they can easily and automatically analyze spectra (peak picking, integration, multiplet analysis), assign 1D and 2D spectra, make annotations and reports in different Journal formats, paste molecular structures and much more.

NMR Processing and Analysis

  • Drag and drop to get your spectrum auto-processed (independently of which vendor the data comes from)

  • Automatic and Manual Phase Correction. Mnova(MestreNova) gives the user the choice between three auto-phasing algorithms for higher flexibility. You can even select more than one algorithm at the same time to apply them consecutively. For fine tuning or optimization, you also have the option of applying a Phase Correction manually.

  • Baseline Correction. Baseline correction is an area in which Mnova is particularly strong. The software implements Manual Multipoint Baseline Correction and several automatic Baseline Correction algorithms (Polynomial Fit, Bernstein Polynomial Fit and our in-house developed algorithm, the Whittaker Smoother, which gives exceptional results in 1D and 2D data sets, is extremely fast and in the vast majority of cases fully automatic and is tolerant to varying linewidths along the same spectrum and to poor signal to noise ratios).

  • Automatic Whitening 2D Phase Correction. This algorithm in Mnova is based on the whitening concept formulated as the ‘maximization of the number of white pixels into a bitmap that corresponds to the spectrum’. This process of maximization can be factorized along the individual axes of the spectrum and this property makes the method robust and fast. It employs a statistic measure based on a large number of spectral data points and, for this reason, is very tolerant to low SNR and local artifacts. The algorithm can efficiently phase either homonuclear or heteronuclear experiments and, unlike other previous methods, it can also automatically process spectra containing positive or negative peaks so that it is not necessary to deal with individual or special cases.

  • Diagonal and signal suppression. Mnova NMR’s diagonal suppression option offers a couple of well known traditional algorithms (Convolution and Shifted Convolution) to remove the diagonal from homonuclear spectra, as well as a new, in-house developed algorithm based on Wavelets. The figure above shows two pages, the first one containing the 2D spectrum with its original diagonal, and the second one after the diagonal has been removed.

Although the signal suppression feature is intended to suppress solvent signals, it can also be used to remove any other signal from the spectrum.

NMR DATA ANALYSIS

  • Peak picking, integration and multiplet analysis can be carried out in fully automatic mode or manually, with reports for the different spectral parameters being generated automatically in a series of possible formats (JACS, Royal Society of Chemistry, Angewandte, etc.)

  • Show internal or external traces (projections) for your 2D NMR spectra, easily combine several 1D or 2D spectra into stacked or superimposed views

  • You can also copy & paste molecular structures from Chemdraw, IsisDraw or Chemsketch and combine NMR work with other analytical techniques available in the MestreNova Suite.

  • Advanced NMR Prediction Software Tools

    The expert user will find multitude of advanced features and an extremely powerful and fast interactive processing engine in Mnova NMR, aimed at improving the way in which chemists process and interact with the data, (such as the Stacked Spectra mode which allows Mnova NMR users to work with arrayed NMR spectra or facilitate the comparison of different spectra.

    Stacked spectra or superimposed spectra

    An arrayed experiment is basically a set of individual spectra acquired sequentially and related to each other through the variation of one or more parameters and finally grouped together to constitute a composite experiment. This grouping greatly facilitates processing as, in general, all subspectra require the same processing operations (apart from some occasional minor adjustments of one or several spectra).

    Mnova NMR is able to automatically recognize when an NMR spectrum is an arrayed experiment and set up all processing operations accordingly. This functionality can be very useful as part of many kinds of analysis such as kinetics, diffusion, relaxation, etc.

    Bayesian DOSY Transform

    Bayesian DOSY transform is an efficient algorithm for the evaluation and graphic representation of multi-array NMR datasets characteristic of diffusion (DOSY) spectroscopy.

    Group Delay in Bruker and JEOL digital receivers

    Mnova NMR has now a new pre-processing algorithm that corrects in a totally automatic way any Bruker FID corrupted by the group-delay artifact producing a normal and physically correct FID

    Covariance NMR (Direct & Indirect) for 2D spectrum

    Covariance NMR allows the user to produce a 2D spectrum in which the resolution in both dimensions is determined by the resolution of the spectrum along the direct dimension (therefore resulting in a significant resolution enhancement).

    Smoothing

    Mnova NMR’s smoothing feature can be used to reduce the effects of noise on a spectrum and possibly reveal signals embedded in, or distorted by, noise. Noise contains rapid fluctuations which are generally faster than the rates of change of genuine signals. Smoothing applies a low-pass filter to the spectral data to remove these rapid fluctuations while having a minimal effect on signals.

    Alignment

    Many applications in Mnova NMR require the alignment of several spectra, either 1D or 2D. Mnova has advanced tools for the automatic alignment of spectra.

    Advanced NMR Analysis Software Tools

    Mnova NMR implements a series of expert NMR analysis tools designed to support many advanced workflows in applications such as, for example, quantitation, reaction monitoring, diffusion, relaxation studies, structure elucidation and verification, etc.

    GSD (Global Spectral Deconvolution)

    This powerful feature in Mnova NMR enables users to carry out automatic multiplet deconvolution of the whole spectrum (without requiring the definition by the user of a starting set of parameters for the fitting of each multiplet), recognizing all peaks, extracting all spectral parameters and discarding artifacts, impurities or solvents.

    Multiplet Line Fitting (Deconvolution)

    Mnova incorporates advanced functionalities for the deconvolution and resolution of overlapped multiplets, as a starting point for their analysis. This functionality is combined with a highly flexible and easy to use graphical user interface which makes it available to users of all levels of expertise.

    NMR Data Analysis for multiple spectra – reaction monitoring, diffusion or relaxation studies

    The analysis of the evolution of specific spectral parameters (integrals, peak intensities, etc.) over different spectra, as a function of time, diffusion coefficients, etc., is made extremely fast and simple by the simple, easy to learn and intuitive Data Analysis Graphical User Interface in Mnova NMR. This interface will even allow Mnova customers to open this type of analysis to non-expert users traditionally unable to work with this kind of advanced tools.

    1D and 2D manual assignment

    Mnova NMR implements an advanced and flexible module for the manual assignment of 1D and 2D peaks to atoms, including the ability to gain knowledge from the NMR predictions integrated in the Mnova suite and to build high quality results once the assignment has been completed.

    Enhance productivity with minimum effort

    The advanced and flexible graphical user interface in Mnova, its many intuitive expert tools, the ability to combine several analytical techniques in one single software application and the capabilities for automation afforded by the Mnova scripting engine allows our users to greatly increase productivity in their interactions with NMR data, and therefore to refocus chemist time on chemistry tasks, whilst allowing Analytical Chemistry departments to achieve better, more useful results faster.

    Some of our customers have reported time savings of up to 85% in everyday routine operations such as the processing of analysis of 1D NMR data!

    Intutitive ‘Power Point-like’ Multipage Environment

    Following the Powerpoint paradigm ensures that Mnova NMR is familiar to users from day one, minimizing the learning curve. Users will immediately be able to interact with objects (resize / copy / paste / insert / move, etc)

    The multipage GUI is designed for flexibility, allowing the user to have all data relevant to a given sample (1D experimental data, 1D predictions, 2D correlations, molecular structure, table reports and even MS data) within one single document, or to work with many 1D or 2D spectra as part of a single study.

    Multiexperiment NMR workflows have never been this simple and intuitive.

    Reporting with Mnova NMR

    Most NMR workflows finish with reports. Mnova allows the user to easily and automatically report NMR parameters in many journal formats, to annotate spectra with text and graphics, to build and use automatic reporting templates for single or multiple spectra, and to export to many formats (EPS, SVG, Bitmap, JPG, PNG, PDF, etc.) or to copy and paste directly into MS Office, OpenOffice, ELNs and other third party applications.

    Automate your processing, analysis and reporting tasks with Mnova Scripting Capabilities

    The Mnova Suite integrates a powerful Extended ECMA Script language similar to Javascript or C/C++. By creating, installing or purchasing scripts you can get:

    • More customized data processing, analysis or reporting
    • Automation for your repetitive tasks and focus your (or your chemists work) in more productive ones

System Requirements:Pentium 300 MHz, 128Mb RAM, a VGA color monitor with 800 x 600 pixels res, Windows XP;Mnova requires at least Mac OS X 10.4, with PowerPC (G4 onwards) or Intel architecture. The current version of Mnova is also compatible with Mac OS X 10.5 (Leopard) and 10.6 (Snow Leopard);
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