What’s new in Mnova 14

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Mnova 14 is a major release that incorporates many new features in NMR, MS, NMRPredict and Screen plugins as well as others. We have integrated a new Electronic and Vibrational Spectroscopies (ElViS) module and as usual we have fixed several bugs.

New & highly improved features for Mnova

  • Save and Import your Mnova configuration amongst computers (Export/Import scripts)
  • Example datasets available for download from Mnova program
  • Annotations have been improved:
    • Objects are now transparent by default and customized drawing properties can be set as default
    • Child annotations can be linked to spectrum scales
    • Insert page number, header and footer on Mnova document
  • Compliance tools have been implemented:
    • Digital signature – Create identities & sign documents with them
    • Audit trail – Track and report any processing operation carried out on your Mnova document
NMRPredict
  • A new Ensemble NMR Prediction (Mnova BEST prediction) uses several prediction algorithms (e.g. Machine Learning, Increments, HOSE-code, etc) aimed at improving both the accuracy and precision of 1H and 13C NMR Predictions
  • 13C NMR Prediction includes now one of the largest 13C HOSE code database available
  • See what molecules have been used in the prediction. (applies to Modgraph NMRPredict only)
NMR Assignments
  • Simplified manual definition of multiplets. Selected multiplets are highlighted by hovering over the spectrum
  • The concept of 1D multiplets has now been extended to 2D multiplets. Since version 14, 2D assignments can be made to 2D multiplets. Peaks and ranges are still supported, but are not recommended.
  • The Assignments table shows chemical shifts and interval limits
  • “Unified Assignments”: A “unified” chemical shift is calculated from multiplets corresponding to different NMR experiments (e.g. 1H and HSQC).
NMR
  • Resolution Booster – A new algorithm for the resolution enhancement of 2D NMR spectra
  • Customize how NMR data is imported, such as selecting raw or processed data
  • Ability to stack spectra horizontally in addition to the vertical stacked plots
  • Advised Processing tool to suggest the most sensible processing options for most 1D and 2D NMR spectra typically used in liquid NMR spectra of small molecules
  • ‘Auto-reference’ option based on the solvent peak when required
  • Export NMR information such as assignments, couplings and spectra description together with the new NMReData standard format
  • A number of improvements have been implemented in the 1D traces of 2D NMR spectra
    • Internal projections are calculated using the currently displayed region of the 2D spectrum
    • Referencing, phase and baseline correction of external 1D traces will be automatically transmitted to attached 1D spectra in the 2D spectrum
  • NMR compression is a new algorithm for the efficient VOI compression of NMR spectra applicable to Partial Component Analysis (PCA). Its implementations is based on this paper:

Compression of multidimensional NMR spectra allows a faster and more accurate analysis of complex samples

Francesc Puig-Castellví, Yolanda Pérez, Benjamín Piña, Romà Tauler, and Ignacio Alfonso

Chemical Communications,  Issue 25, 2018 DOI: 10.1039/C7CC09891J

  • Mnova will automatically suggests a multiplet in the region nearby the mouse cursor position in manual multiplet analysis or assignments mode
Screen
  • Improved information architecture: Implementation of Data Master File, with all data input for one experiment now automatically “linked”, avoiding mistakes or information loss
  • Use reference libraries directly from Mnova DB or Bruker FBS (Fragment Based Screening)
  • Redesigned interfaces for Data input and Results Editor
  • Add metadata to an experiment to record experimental conditions
  • Advanced support for Bruker’s FBS information
  • Improved algorithms for hit detection and specifity
MS
  • Labels can be added to mass spectrum peaks
  • Annotation objects have been improved in MS plots (manually or by a script)
  • Display the relative masses as peak labels, instead of absolute values
  • Find Fragment Ion Spectrum. For MS-MS datasets, display the applicable MS/MS spectrum from a MS dataset of the precursor, by matching the highest mass peak at around the same RT value
  • Charge State Deconvolution: Deconvolute the spectra, setting the desired abundance threshold, the charge state range, the m/z ratio and deconvoluted mass range
  • Set up your custom run time and avoid the visualization of dead volume or non-relevant areas
DB
  • New peak search interface with ability to filter by peak types and flags
  • Handle Electronic and Vibrational Spectroscopies data (Mnova ElViS) and search by curve/profile similarity
  • New tolerant peak search mode (“Similarity”) for 1H and 13C 1D spectra
Structure Elucidation
  • 4J couplings in HMBC spectra are now allowed and determined automatically
  • Correlations to labile protons are used in the structure generation calculations
  • Elucidation workflow and Molecular Connectivity Diagram (MCD) are updated when adding manual multiplets
SMA
  • It is no longer a requirement that each experiment has a reference

Please do not hesitate to contact us if you would like to discuss any of the new features implemented in Mnova 14 with us. You can also find more information about our selected top 14 features here.

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