Online calculator improves analysis of chemical data

National Institute of Standards and Technology (NIST) scientists recently unveiled an online calculator on NIST’s Web site designed to make chemical analysis by mass spectrometry faster and more reliable. The tool also may make some chemical evidence introduced in criminal cases more trustworthy.

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.

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