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New Features in Mass Frontier™ 3.0 |
New, most exciting features in the Mass Frontier™ 3.0:
- Automated Component Detection and Spectra Deconvolution
Spectra from coeluting components can be automatically detected by Mass Frontier 3.0 for any GC/MS or LC/MS run. At the touch of a button, you can extract all the components in a chromatogram and then classify them using PCA or SOM. This feature opens the doors to the new world of mass spectrometry. As with other features we are the frontiers in combining the component detection and spectra classification.
- Neural Networks (Self Organizing Maps)
A new classification method, Self Organizing Maps (SOM), a specific subset of neural networks, has been added. SOM is based on an alternative approach to classification and provides results complementary to those provided by PCA. To our knowledge, Mass Frontier is the first commercial product to use SOM for the classification of mass spectral data.
- 3-Dimensional PCA
Mass Frontier 3.0 now has the added ability to view PCA results in a 3D space. GC/MS, LC/MS, or MS/MS spectra can be viewed from different perspectives by rotating the 3D space using the mouse, giving improved classification results. Use of 3D significantly enhances the ability to recognize the real spectra relationships.
- Full support of Microsoft Excel™ and Microsoft Word™
a) Mass Frontier 3.0 supports the embedding of Excel worksheets and Word documents. Excel and Word documents can be worked on inside Mass Frontier. A new main menu item - Microsoft Office has been added to the Mass Frontier menus. This feature is compatible with Office 97, Office 2000 and Office XP.
b) Spectra, spectral info, spectra spreadsheets, bar code spectra, and fragments lists can be exported to Excel in table format (copy and paste commands). Spectra can be exported from Excel to Mass Frontier. A whole series of spectra can be copied in Excel and pasted to Mass Frontier at one time. In this case, both horizontal and vertical orientation of spectral tables is supported (orientation is automatically recognized). All data types can be classified with this feature, even non-mass spectrometric data.
c) Microsotf Excel can be used as a spectrum editor.
- New module Fragments Comparator
The Fragments Comparator module allows generated fral structures to be compared. All fragments are compared by m/z values using monoisotopic mass settings. The comparison results are displayed in three columns - All fragments, Common fragments and Different fragments. Table and Structures views are available. Selected cells in Table view can be copied and pasted into Excel.
- Monoisotopic Mass Settings option
Mass Frontier now supports high resolution mass calculations. Four options are available - ppm, mmu, decimal digits and unit mass.
- Xcalibur MSn data support
Individual MSn spectra can be selected using either the tree view control, similar to the MSn Browser in Xcalibur, or using the spectra selector tool. The spectra selector tool allows you to select average, composite, single and microscans as well as choose scans by MS order.
- Marking fragments in Fragments & Mechanisms module
It is possible to mark fragments as “default”, “delete” and “set”. These marks are applied to bar code spectra, the new Fragments Comparator module and copy to Excel and can also be used for visualization and export purposes.
- Isotope peaks in bar code spectra
Bar code spectra are now generated with theoretical isotope peaks.
- Interactive display of mass differences in spectrum using track bar
The m/z scale in a spectrum can be moved using the track bar control to see the mass differences right and left (parent-daughter ions) from the zero m/z value. If molecular mass is available, the zero value of the m/z scale automatically starts at molecular mass, so that standard neutral loss spectrum is displayed. If there are too many peaks close to each other, the graphic can be enlarged.
- New Windows feel & look to the program controls
a) The main window contains customizable controls (buttons and menus). Buttons and menu items can be customized using drag and drop actions.
b) Moveable button bars. Button bars can be undock and placed anywhere in the program.
c) Menu items contain icons.
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