Spectromania Manual

This section decribes basic conceptual ideas. Mining or analysis of data obtained by mass spectrometry to unravel relevant information can be done by a plethora of software tools.
These tools mainly rely on extracted signal intensities from pre-defined peaks and normally do not use the entire information present in a mass spectrum. Furthermore relations between peaks in different spectra are often hard to recognize due to the diverse nature of these relations (e.g. mass shifts or adducts).
However the result of data mining procedures has to be interpreted at the end with mass spectrometric expertise.
One possibility to overcome these issues is the visualization of mass spectrometric data by a convenient but powerful approach.
To visualize mass spectrometric data PXBioVisioN uses the software Spectromania. All mass spectra are combined for each individual sample to a two-dimensional display of peptides based on their molecular masses and elution characteristics. The intensity of each mass-spectrometric signal is translated into color intensity.
The human eye has an extraordinary ability to perceive huge amounts of data (approx. 10 Mill. bit). The human brain is specialized to process visual data in an efficient way. Consequently visualization of data is very useful to aid the process of knowledge extraction from complex data structures. Spectromania enables the scientist to reveal information hidden in datasets in an easy and convenient way. Furthermore the interactive approach, the conjunction with experimental variables and the possibility to perform statistical calculation allows to assess mass spectrometric data in a completely new way.

Introduction to Spectromania

The menu items within the file menu are explained.

Description of the edit menu item.

This menu contains funtions related to metanalysis of data present in the current view.

The menu items of the process menu are explained. The functions are intended to process data loaded into the current view.

The database offers a convenient way to store datasets. This can be achieved by the add current to DB button, which adds the last active data set from the main window to the active data base or by the batch- or shuffled-dialogs.Additionally datasets can be analyzed by vaious methods and can be loaded into the memory view.
The database can be connected to a MySQL database containing further parameters for individual data sets (only in the Pro Version).

The database interface will open in a separate window. Database entries contain the dataset, metadata and the corresponding visual representation.

The Tab Panel allows to access functions related to the datasets stored in the databse.

This panel allows to customize the data display and to perform statiscal analyses.

Description of a workflow to learn how to load the provided demo data.

Description of a basic workflow to learn how to load and compare single mass spectrometric data files.