Unknown Identification Using Collision Cross Section

Abstract

A method of mass spectrometry is disclosed comprising experimentally determining or measuring one or more first ion mobility values, collision cross sections or interaction cross sections collision cross sections or first ion mobility parameters and one or more mass or mass to charge ratios of one or more analyte ions, generating a first list of possible candidate compounds which correspond to said one or more analyte ions on the basis of the one or more determined or measured masses or mass to charge ratios, and calculating, estimating or determining one or more second ion mobility values, collision cross sections or interaction cross sections collision cross sections or second ion mobility parameters of at least some of the candidate compounds in the first list. The method further comprises a step of either: (i) generating a second reduced list of possible candidate compounds by filtering or removing candidate compounds from the first list if the difference between said one or more experimentally determined or measured first ion mobility values, collision cross sections or interaction cross sections collision cross sections or first ion mobility parameters and the one or more calculated, estimated or determined second ion mobility values, collision cross sections or interaction cross sections collision cross sections or second ion mobility parameters is greater than a predetermined amount; and/or (ii) reducing a likelihood value associated with one or more possible candidate compounds in the first list if the difference between said one or more experimentally determined or measured first ion mobility values, collision cross sections or interaction cross sections collision cross sections or first ion mobility parameters and the one or more calculated, estimated or determined second ion mobility values, collision cross sections or interaction cross sections collision cross sections or second ion mobility parameters is greater than a predetermined amount.

Dependencies are inferred from the claim text.