![zoom mestrenova zoom mestrenova](http://www.chemie.uni-muenchen.de/ac/mayer/Skript/Bilder/laf-nmr-bild6.jpg)
Next click the 5th row to show the predicted cluster with NH4+ as the adduct:įinally, the user will be able to save, print or export to PDF, the document by clicking on the corresponding icon in the toolbar. For example, click the first row to show the predicted isotope cluster (blue lines) with H+ as the adduct:
![zoom mestrenova zoom mestrenova](https://2.bp.blogspot.com/-UJmnXfVKT20/WcUBxtgdIsI/AAAAAAAABkE/cuMoXWdO6WQ9oWrIGk-D9HSONj0nqc-NgCLcBGAs/s1600/spectralviewer.jpg)
Next choose a mass spectrum that you want to analyze, and click on the row in the Mass Prediction Table with the desired Adduct or Loss to compare with the displayed mass spectrum. Add or choose an MFs, click OK to simulate the isotope clusters with the pre-defined adducts/losses. Finally, follow the menu 'View/Tables/Elemental Composition' to get the results:Ĩ. It is possible to predict the isotope cluster of a molecular formula with different adducts and losses, by following the menu 'Mass Analysis/Spectrum Prediction/Predict'. It will be possible to add more 'Element Constraints' just by clicking on this icon Once you have finished with the constraints, click on OK and go back to the MS spectrum in order to click on the desired peak with the crosshair. This will open the 'Elemental Composition Constraints' dialog box: First of all, follow the menu 'Mass Analysis/Elemental Composition/Constraints' or select the corresponding option in the scroll down menu of the 'Elemental Composition' icon of the toolbar: If you are using high resolution MS, it is possible to do an 'Elemental Composition' analysis of any peak of the Mass spectrum. The mass spectrum corresponding to that retention time (9.79 min in this case) is displayed with the predicted isotope cluster overlaid on it (the blue lines and the shaded area):ħ. The blue vertical line indicates where the best match is. This table contains the status of each structure or formula - matched or not found, and other information such as Retention Time, Match Score, Adduct/Lose etc.Ĭlick on any matched row in the table to display the Matched Isotope Cluster Chromatogram (blue curve), overlaid with the TIC. Choose 'View/Tables/Molecule Match’ to open the Molecule Match Table. Click on the ‘Calculate Molecule Match’ button of the toolbar. Open an LC/MS data set, and open one or more structures. The isotope cluster of each structure is computed and compared to each spectrum in the data set, and the mass spectrum with the best match that returns a score above the preset threshold is taken as a positive match. Next, select the spectrum as shown above. In this case we have added the MS spectrum 738 which appears at 12.90 min.Ħ. Molecule match analysis determines the possible presence of one or more given structures (or molecular formulae) within a mass spectral data set. Add another MS spectrum to the page, just by clicking on the 'Append' button. To generate a ‘CoAdd’ of the whole peak with background subtracted, just select the mode ‘Peak (Background Subt.)’ under the ‘Mass Analysis/Spectrum Selection Mode’ menu, and click on the desired TIC peak.ĥ. If you want to ‘CoAdd’ the whole peak, just select the mode ‘Peak’ under the ‘Mass Analysis/Spectrum Selection Mode’ menu and then click on the desired peak in the TIC. A label at the top of the MS will inform you about the range of the retention time (red rectangle in the picture below): If you need to average the mass spectra over a certain time range (CoAdd), just select the crosshair, hold down the left mouse button and drag over the appropriate time span in the TIC. For example in this case, we have selected the spectrum number 467 at a retention time of 8.26 min:Ĥ. Select any other mass spectrum at a particular retention time with the crosshair feature just by clicking on the corresponding point on the TIC. Drag&drop the raw file to Mnova in order to display the TIC (at the top of the window) and the MS spectrum of the highest signal.Ģ. You can zoom in to show details in in either the TIC or MS plots by using the ‘zoom in’ feature, which can be accessed by just pressing the ‘Z’ key or by using the corresponding icon of the toolbarģ.
ZOOM MESTRENOVA HOW TO
Learn how to get your first results in a few minutes with Mnova MS:ġ.