Online calculator improves analysis of chemical data

January 16, 2004

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.
-end-
For further information, see www.nist.gov/maldi.

National Institute of Standards and Technology (NIST)

Related Molecules Articles from Brightsurf:

Finally, a way to see molecules 'wobble'
Researchers at the University of Rochester and the Fresnel Institute in France have found a way to visualize those molecules in even greater detail, showing their position and orientation in 3D, and even how they wobble and oscillate.

Water molecules are gold for nanocatalysis
Nanocatalysts made of gold nanoparticles dispersed on metal oxides are very promising for the industrial, selective oxidation of compounds, including alcohols, into valuable chemicals.

Water molecules dance in three
An international team of scientists has been able to shed new light on the properties of water at the molecular level.

How molecules self-assemble into superstructures
Most technical functional units are built bit by bit according to a well-designed construction plan.

Breaking down stubborn molecules
Seawater is more than just saltwater. The ocean is a veritable soup of chemicals.

Shaping the rings of molecules
Canadian chemists discover a natural process to control the shape of 'macrocycles,' molecules of large rings of atoms, for use in pharmaceuticals and electronics.

The mysterious movement of water molecules
Water is all around us and essential for life. Nevertheless, research into its behaviour at the atomic level -- above all how it interacts with surfaces -- is thin on the ground.

Spectroscopy: A fine sense for molecules
Scientists at the Laboratory for Attosecond Physics have developed a unique laser technology for the analysis of the molecular composition of biological samples.

Looking at the good vibes of molecules
Label-free dynamic detection of biomolecules is a major challenge in live-cell microscopy.

Colliding molecules and antiparticles
A study by Marcos Barp and Felipe Arretche from Brazil published in EPJ D shows a model of the interaction between positrons and simple molecules that is in good agreement with experimental results.

Read More: Molecules News and Molecules Current Events
Brightsurf.com is a participant in the Amazon Services LLC Associates Program, an affiliate advertising program designed to provide a means for sites to earn advertising fees by advertising and linking to Amazon.com.