ACD/MS Fragmenter

Since the data obtained by low resolution instruments, like QqQ, are enough simple to interpret if compared with the huge amount of data obtained by a HR instrument, interpretation of a product ion spectrum generated by the QqQ is often not straightforward, because of the complex dissociation mechanisms for formation of fragment ions. However, a structure elucidation software, such as ACD/MS Fragmenter or Mass Frontier, developed to predict the fragment ions formed by Cff), has been used to assist the spectral interpretation of unknown structures. 

In addition to software tools to help postacquisition processing, software tools to help mass spectral interpretation, particularly MS/MS, have taken new strides as well (Heinonen et al., 2008). One example of such a software tool is the MathSpec program. The details of the MathSpec approach have been explained (Sweeney, 2003). MathSpec software is used in conjunction with MS/MS spectra obtained under high-resolution conditions. The software systematically attempts to assemble possible parts (from the MS/MS fragment data) of the molecule into a rational molecule. Other examples of structure elucidation software include HighChem s Mass Frontier and ACD/Labs ACD/MS Manager (Bayliss et al., 2007). Other metabolite prediction software tools such as Meteor are also being incorporated into LC-MS software as tools to help accelerate metabolite detection and characterization (Testa et al., 2005 Ives et al., 2007). 

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