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US 2014/0274751 A1Published application
Chemical identification using a chromatography retention index
AssigneeSmiths Detection Inc.
InventorsCharles Sadowski, Greger Andersson, Kevin Judge
Life of this patent
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Abstract
Provided herein is technology relating to identifying unknown compounds and particularly, but not exclusively, to methods and systems for identifying unknown compounds by gas chromatography-mass spectrometry by use of retention index as a second dimension for identification.
Claims18
A method for identifying an unknown compound using gas chromatography-mass spectrometry (GC-MS), wherein the method comprises:
- a) estimating a predicted retention index for a standard compound based on an atomic structure of the standard compound;
- and
- b) assigning the predicted retention index to the standard compound.
A method for identifying an unknown compound using GC-MS, wherein the method comprises:
- a) estimating retention indices for the compounds of a standard library based on the atomic structure of each compound;
- b) estimating a retention index for an unknown compound using the GC-MS retention time data for the unknown compound and a known relationship between retention time and retention index;
- and
- c) using the retention index estimated for the unknown compound to preselect a subset of library compounds from the standard library for subsequent match identification.
1 more element
Dependencies are inferred from the claim text.