Data Processing Workflow to Identify Structurally Related Compounds in Petroleum Substances Using Ion Mobility Spectrometry-Mass Spectrometry.

ABSTRACT: Ion mobility spectrometry coupled with mass spectrometry (IMS-MS) is a post-ionization separation technique that can be used for rapid multidimensional analyses of complex samples. IMS-MS offers untargeted analysis, including ion-specific conformational data derived as collisional cross section (CCS) values. Here, we combine nitrogen gas drift tube CCS (^DTCCS_N2) and Kendrick mass defect (KMD) analyses based on CH2 and H functional units to enable compositional analyses of petroleum substances. First, polycyclic aromatic compound standards were analyzed by IMS-MS to demonstrate how CCS assists the identification of isomeric species in homologous series. Next, we used case studies of a gasoline standard previously characterized for paraffin, isoparaffin, aromatic, napht

SUBMITTER: Roman-Hubers AT 

PROVIDER: S-EPMC8341389 | biostudies-literature | 2021 Jul

REPOSITORIES: biostudies-literature