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dc.contributor.authorPathak, Pratima
dc.contributor.authorBaird, Matthew A.
dc.contributor.authorShvartsburg, Alexandre A.
dc.date.accessioned2018-08-29T21:04:20Z
dc.date.available2018-08-29T21:04:20Z
dc.date.issued2018-07-03
dc.identifier.citationPratima Pathak, Matthew A. Baird, and Alexandre A. Shvartsburg. 2018. Identification of isomers by multidimensional isotopic shifts in high-field ion mobility spectra. Analytical Chemistry, 90 (15), 9410-9417en_US
dc.identifier.issn0003-2700
dc.identifier.otherWOS:000441476600091
dc.identifier.urihttps://pubs.acs.org/doi/10.1021/acs.analchem.8b02057
dc.identifier.urihttp://hdl.handle.net/10057/15444
dc.descriptionClick on the URL to access the article (may not be free).en_US
dc.description.abstractNearly all molecules incorporate elements with stable isotopes. The resulting isotopologue envelopes in mass spectra tell the exact stoichiometry but nothing about the geometry. Chromatography and electrophoresis at high resolution also can distinguish isotopologues, again without revealing structural information. In high-definition differential ion mobility (FAIMS) spectra, these envelopes universally split in a structure-specific manner, providing a new general approach to isomer delineation. Here, we show that the peak shifts from instances of the same isotope are equal and can be averaged into characteristic elemental shifts, namely C-13 and Cl-37 for dichloroanilines (DCA). Matrices of these shifts, including the gas composition dimension, are unique to the structure. Hence, all six DCA isomers (with four making two unresolved pairs) are readily delineated in the C-13/Cl-37 maps with He/CO2 buffer gases. Mixtures of coeluting isomers are also distinguished from pure components.en_US
dc.description.sponsorshipNSF CAREER Award (CHE-1552640).en_US
dc.language.isoen_USen_US
dc.publisherAmerican Chemical Societyen_US
dc.relation.ispartofseriesAnalytical Chemistry;v.90:no.15
dc.subjectCapillary-zone-electrophoresisen_US
dc.subjectMass-spectrometryen_US
dc.subjectLiquid-chromatographyen_US
dc.subjectSeparationen_US
dc.subjectResolutionen_US
dc.subjectFAIMSen_US
dc.subjectPhaseen_US
dc.subjectDissociationen_US
dc.subjectPetroleomicsen_US
dc.subjectSensitivityen_US
dc.titleIdentification of isomers by multidimensional isotopic shifts in high-field ion mobility spectraen_US
dc.typeArticleen_US
dc.rights.holder© 2018 American Chemical Societyen_US


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