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The NIST tool, called MassSpectator, automates the
mathematical calculations needed to convert plots of mass spectrometry
data into final results--a listing of the chemical components and
concentrations of substances in a mixture of unknown composition. Mass
spectrometry works by measuring the mass of single molecules within a
chemical compound. It does this by first turning solid or liquid
substances into charged particles called ions. The ions then are
manipulated with magnetic fields, radio frequencies or other means so
that molecules with different masses hit a detector at different times
and/or locations. Signals from the detector are plotted as "peaks"
that represent molecules of different sizes.
The NIST software automatically, without any user
involvement, identifies and calculates the size of the peaks.
Previously available software requires user interaction to take that
second step.
By automating the entire calculation process,
MassSpectator saves time; makes it much easier to work with massive
datasets such as those used to study the functions of proteins; and
eliminates errors or bias that might be introduced by manually
translating mass spectrometry peaks into final chemical results. For
example, by using Mass Spectator's automated calculations, law
enforcement agencies can increase confidence in chemical analyses
conducted during criminal investigations. |
