Use of a Novel Exact Mass Isotopic Matching Algorithm and LDI for Rapid Identification of Dyes and Pigments

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Joanne Mather, Jeff Goshawk, Ramesh Rao, Ronan O''Malley, Daniel McMillan (Waters);Neil Oldham (Oxford University, Chemistry Department)
ASMS 2006 May 28-June 1 Seattle, Wa
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ASMS 2006, Computer Applications: As exact mass measurement has become a routine technique, the need for tools to aid compound identification and confirmation has increased. As the number of possible elemental compositions is dependent on the mass accuracy and mass calibration of the instrument, the novel isotopic matching algorithm i-FIT gives greater confidence when assigning elemental composition to exact mass spectra This proprietary isotopic matching algorithm can be applied to any exact mass data (GC-TOF, LC-TOF, Q-TOF). There is currently major interest inthe use of TOF technology and the application of library search routines for targeted screening for a variety of types of compounds, from pesticides to drugs of abuse. Library searching routines can often give multiple hits, particularly for structurally similar compounds. In these instances isotopic matching can be used to narrow down the candidate hits to aid identification.

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