Smarter manual assignments with ¹H and HSQC NMR spectra

When manually assigning an atom from the molecule to a 1H NMR multiplet, the program will automatically deduce corresponding HSQC correlation even if the latter has no multiplets created. Furthermore, this process works in the other direction: when assigning a HSQC multiplet, the program will automatically assign corresponding 1H multiplet even if the 1H spectrum has no multiplets.

(Note: this type of assignments deduction works only for multiplets and not for other spectral elements such as peaks, regions or integrals).

These new automatic deductions become very handy when assigning diastereotopic protons.

qNMR and Concentration determination: Improved usability, reporting, and many new features

The Concentration plugin now supports the PULCON method.

The qNMR/Purity plugin has been simplified, and benefits from significant, new functionality. Analyses are more robust and convenient than ever. qGSD support is improved. A host of smaller features round out the new release. Our unique spectrum suitability testing tool, SQA, can be seamlessly built into the analysis.

• “Prescribed analysis” is a one-button press option. Use our standard integration methods or choose customized to your needs.
• Reporting has been vastly improved, and is equally applicable to singleton measurements or repeats/replicates.
• Label your integration limits with the integration method, and whether qGSD reached an acceptable convergence tolerance.
• Save an expiry date and lot number of your reference compounds.

Use our standard integration methods or customized to your needs. You can be assured that the same analysis methods will be used every time.

Data Analysis panel for stacked chromatograms

You can now stack chromatograms from MS or UV detectors. The Data Analysis Panel then allows you to define the region(s) to integrate, display the data points, and fit to a function. It is also possible to edit the X values (time values) for each trace or manually adjust each trace to better align them. The Data Analysis report and table can be pasted in the document. This functionality will be useful for reaction monitoring.

Import processed Varian files to Mnova

The capability to load processed Varian files has been implemented in Mnova 14.1. Phasefile files, i.e. Varian VNMR, can be loaded via:

• Drag & drop from the Operating System browser
• Mnova "Data Browser"
• "Open" dialog

Customize your default line fitting parameters and save them as default, with the new Save and Restore buttons.

Improved cutting tool

Now, the cutting tool is aware of dimension and nucleus of the selected items. For example, if there are selected one HSQC, one COSY, one 1H and one 13C:
- If we cut the HSQC (in both dimensions): the cut in f1 will be applied to the 13C spectrum, the cut in f2 will be applied to the 1H spectrum, and to both dimensions in the COSY.
- If we cut the COSY (in both dimensions): the cuts in f1 and f2 will be applied to the HSQC in f2 dimension and to the 1H spectrum. The 13C spectrum will be unaltered.
- If we cut the 13C spectrum: the cut will be applied to the HSQC in the f1 dimension.
- If we cut the 1H spectrum: the cut will be applied to the HSQC in the f2 dimension, and to the COSY in both dimensions.

“Same as horizontal” option added to Manual Zoom

When applying a Manual Zoom in homonuclear experiments (COSY, TOCSY and NOESY), the option "Same as horizontal" is now. When checked, the ranges you type into one dimension are automatically used in the other dimension.

Use MSC to preprocess stacked spectra in Mnova ElViS

Multiplicative Scatter Correction, MSC, is now available for the preprocessing of stacked spectra. MSC is useful to eliminate scatter effects, particularly in NIR spectra. We have also added the “Invert Sign” action.

These new features are added to a host of other processing actions already available in Mnova ElViS (see image below)

Drill down into NMR Predictor results

For some time Mnova has allowed you to train the prediction engine using experimental assigned data to improve both the prediction accuracy and precision. What is new in this version is that, in the case of 13C NMR Prediction, it is now possible to drill down into those User 13C assigned data sets to review the information of each compound from the databases.

Note that access to the huge Modgraph reference library requires an additional license

Polymer brackets improvements

We have improved how Mnova opens SDX and SKC files generated when the molecule includes brackets. We hope this make life easier for those of you working with polymers & Mnova.

New molecules format accepted

Mnova can now read SKC files created with BIOVIA. Other SKC files Mnova could already open include those generated with ChemDraw, MarvinSketch or ISISDraw

Molecular composition now displayed in Compounds Table 'Properties' Column

A new property named "Molecular Composition" is displayed in the compounds table. The information shown corresponds with the elemental analysis of the molecule, i.e. the ratio of elements from within the sample.

Two new modes added to existing Peaks mode in Peak Purity Options :
- Predefined: select the mass values or mass ranges
- Cluster: select a range or point in the TIC, to see the individual contribution of each ion, with chromatograms displayed as overlapped in the TIC.

Align traces using more than one point, useful when their offset is not linear across the whole range.

Select multiple subtraction ranges using Retention Time and/or Scan units, depending on the chosen MS/UV selection mode.

Display Scan number in the chromatogram trace label, in addition to Retention Time. Also, the scan number will be displayed at the crosshair.

After running MolMatch from molecular formula, the information is now pre-filled with formulas of the current MolMatch results :

New column in the MolMatch results table, "Molecule Info", displays molecule’s information: name, label, formula and monoisotopic mass.

Molecule Match results can now be reported in table format. The table includes molecules (when available), predicted m/z, matched m/z and error (in ppm and mDa).

Improved default settings for uploading MS datasets

Following users’ feedback, we have changed the defaults settings when loading MS datasets. From now onwards, the following are defaults, but you can of course use different settings if you prefer:
1. If present the TAC (DAD Total Absorbance chromatogram) is loaded by default and placed at the to of the layout.
2. The chromatogram peaks in the DAD trace are displayed with a second line label showing the purity.
3. The MS Browser is opened or brought to the front by default when loading an MS file.
4. The option ‘Live mass spectrum preview’, in which hovering the crosshair over a chromatogram will display the mass spectrum trace, is now the default one.

There is a new ribbon in Mnova 14.1, created to house existing chemometric analyses in Mnova. You can prepare your data for chemometrics, perform PCA, and view the results using the new “workspace”. Bucketed data can be exported and imported.
Users of the new Mnova BioHOS plugin will be able to see the available analysis in this dedicated ribbon.
We are working hard to give you more Chemometrics features in our next Mnova versions, stay tuned!

Oh, and one more thing… A long-term demand from our users, the Paste option has been added to the Context Menu in Page Navigator