By providing a common interface for different vendor data and automating all functionality (data read in and display, integration, background subtraction and complicated computational analysis), Mnova MS opens the power of the technique to all non expert users.
This allows you to remove bottlenecks in your organization by taking routine work off the hands of your experts and by maximizing the time they can spend on higher value work.
Multivendor LC GC MS data visualization, processing and analysis:
Open automatically, by simply dragging and dropping, LC, GC and/or MS data coming from Agilent, Bruker, JEOL, Thermo, Waters equipment, as well as data in mzData or mzXML formats. (Find the complete list of supported formats here)
Automatically or manually integrate peaks in the TIC, MS, and UV traces. Automatic peak picking and integration are carried out upon importing the spectrum, automatic results can be edited by manually interacting with the data.
Select spectra based on TIC peaks, with / without background subtraction
Co-add spectra manually
Display different TICs and MS Spectra from different functions, as well as DAD and PDA traces
Easily generate EIC (Extracted Ion Chromatogram):
Easily generate Extracted Ion Chromatogram for a given mass range or a certain m/z value. Compare these EICs with the peaks in the TIC for better information on overlapped peaks.
Automatic molecule matching for structure confirmation
Structure confirmation is a common objective when working with analytical chemistry data. Often, several techniques are combined for this purpose, most commonly NMR and LC/GC/MS. In addition to its many tools for structure confirmation by NMR, implemented in the NMR plugin, Mnova also implements tools for automatic structure confirmation by LC/GC/MS. This functionality is extremely fast and easy to use, making this capability available to all users, even complete novices. Import chemical structures from MOL or SD file formats, or copy/paste from ChemDraw, Isis/Draw and ChemSketch, and let the software confirm which ones match your experimental data. The assign match criteria can be customized by selecting the adducts and losses, mass accuracy and score thresholds.
The 'Molecule Match' feature is very useful to see if a mass spectrum and a GC or LC chromatogram peak match with a proposed molecular structure (or a group of proposed molecular structures). It is also possible to run a Molecular Match with a MS/MS spectrum and see the result directly in the MS/MS.
The 'Molecule Match' table with the results will contain information about the 'Retention Time' (RT), Scan (number of spectrum), Match Score, Similarity, MS Purity, etc.
Besides, Mnova MS shows you in the chromatogram the retention time of the match (with a blue vertical line) and displays the corresponding MS spectrum (the number 467 in this case) overlaid with the theoretical one (in green at a M/Z around 278, in this case).
New Featured added: It is also possible to run a Molecular Match with a MS/MS spectrum and see the result directly in the MS/MS. Here you can see an example.
Automatically compute potential Elemental Compositions for a given mass ion peak
With high accuracy mass spectral data, determine potential elemental compositions for a given molecular ion. Using Mnova MS it is possible to do an 'Elemental Composition' analysis of any peak of the Mass spectrum. Just define your constraints and click on the desired peak to obtain a table like this one with proposed elemental composition sorted by goodness of fit.
Create reports combining NMR and MS in full automation
Once the processing and analysis of LC/GC/MS data have been completed, frequently it will be necessary to report on such analysis, very often in combination with similar analysis carried out by NMR. Mnova allows the user to combine both techniques seamlessly for reporting, even within the same document.
In addition, Mnova also makes it possible to automate most of any organization's repetitive and non-value-adding tasks using Mnova Scripting Capabilities and its multi-technique environment (which allows our users to combine NMR LC GC MS in the same document).
In this example we show how it's possible to start from an LC/MS dataset and expected structures (or MW) and automatically end up with a report similar to the one on the right. This functionality can also be run in batch mode and exported as PDF or any other format. Watch the video to see how the automation works.
Auto analysis and reports the following results.
TIC, with peak integrals
UV traces, with peak integrals
Structures and their Selected Ion Chromatograms, and Mol Match
results
Lists of TIC and UV peaks with area% > 5
Co-added MS spectra for each of the TIC peaks with area% > 5
Software Link: Mnova MS - Spectroscopy Software
