Spectromania

Visualization of mass spectra is very beneficial in elucidating basic structures in the data. Visual representation provides a vivid interface for the data analyst, helps to assess process-related quality aspects (e.g. performance of separation, m/z de-calibration or presence of contaminants) and supports the process of knowledge extraction.

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.

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.

Features


❒ Visualization of MS Data

❒ Various Resolutions

❒ XML Format Supported

❒ Database Functionality

❒ Statistical Calculations

❒ Peak Detection & Export

A demo version of Spectromania can be downloaded from our site. After registration you will receive the download link and instructions for installation. For registration please follow this link.

Each mass spectrometric file is automatically converted into a gel-like view: The intensity is depicted as a shade of color. The view changes from a front view to a top view. This steps improves the perception of multi-dimensional data.

The software allows to group or align mass spectra. These spectra are normally derived from samples separated by chromatographic methods. It is possible to visualize either mass spectra derived from the very same sample or mass spectra derived from different samples but the same fraction(s). This offers the opportunity to compare data based on a fraction model or based on the entire sample.

The figure demonstrates the conversion of a mass spectra (top) to a gel-like view (bottom). The intensity is depicted as a shade of color and can be adjusted in various ways to optimize the view for the specific experimental serie.

The figure shows the basic concept of multi-dimensional displays of mass spectrometric data. Each mass spectra is aligned to a display depicting MS signals as dots. Mass spectra derived from one fractionated sample are grouped. The intensity and area corresponds to the measured signal intensity. The colored circles indicate signals as examples which were transformed from a front view to a top view.
Each display consists of 1-20 Mill. datapoints. The number depends on the actual binning of the data.

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.

The figure shows an example of complex data structures.
The sample was separated based on hydrophobicity (the later a peak appears the more hydrophobic the substance is) and each fraction was measured by mass spectrometry. The spectrum at the bottom refers to the lane marked with red dashed lines.

The display shows:

1. Hydroxylations cause chromatographic shifts towards hydrophilicity

2. Thymosin-ß4 (Tyb4) shows different modifications (AC=acetylation, ox=oxidation)

3. If an oxidation occurs after chromatography the product can be found within the same fraction (AC-Tyb-4-ox)

4. If an oxidation occurs prior to chromatography the resulting product exhibit a chromatographic shift (Tyb-4-sulfoxide)