Abstract
The purpose of structural determination is usually to identify an individual substance. The molecular ion (M +• ) peak can be used to identify the molecular weight of the compound and possibly its elemental composition. Gas chromatography/mass spectrometry (GC/MS) offers the advantage of being able to chromatographically separate a specific analyte from other analytes and from the sample matrix. The first step in the interpretation of the mass spectrum of an unknown substance is usually to perform a search of the spectrum against those in a mass spectral database. There are many commercially available databases of electron ionization spectra. These databases are used in conjunction with specific analysis areas such as flavor and fragrances or forensic toxicology. Different manufacturers use different mass spectral database search algorithms that report different values representing the quality of the match between the sample spectrum and the database spectrum. The MS Interpreter Program can be used with spectra to assist in an interpretation of an unknown spectrum even before a structure has been assigned. The mass spectrometrist will concede the importance of prior knowledge about the sample, but has a tendency to disregard other analytical techniques such as nuclear magnetic resonance (NMR) and infrared (IR) spectroscopy.
Published Version
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