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Title (Primary) Deconvolution of soft ionization mass spectra of chlorinated paraffins to resolve congener groups
Author Yuan, B.; Alsberg, T.; Bogdal, C.; MacLeod, M.; Berger, U.; Gao, W.; Wang, Y.; de Wit, C.A.;
Journal Analytical Chemistry
Year 2016
Department ANA;
Volume 88
Issue 18
Language englisch;
POF III (all) T41;
UFZ wide themes RU3;
Abstract We describe and illustrate a three-step data-processing approach that enables individual congener groups of chlorinated paraffins (CPs) to be resolved in mass spectra obtained from either of two soft ionization methods: electron capture negative ionization mass spectrometry (ECNI-MS) or atmospheric pressure chemical ionization mass spectrometry (APCI-MS). In the first step, general fragmentation pathways of CPs are deduced from analysis of mass spectra of individual CP congeners. In the second step, all possible fragment ions in the general fragmentation pathways of CPs with 10 to 20 carbon atoms are enumerated and compared to mass spectra of CP mixture standards, and a deconvolution algorithm is applied to identify fragment ions that are actually observed. In the third step, isotope permutations of the observed fragment ions are calculated and used to identify isobaric overlaps, so that mass intensities of individual CP congener groups can be deconvolved from the unresolved isobaric ion signal intensities in mass spectra. For a specific instrument, the three steps only need to be done once to enable deconvolution of CPs in unknown samples. This approach enables congener group-level resolution of CP mixtures in environmental samples, and it opens up the possibility for quantification of congener groups.
ID 17959
Persistent UFZ Identifier https://www.ufz.de/index.php?en=20939&ufzPublicationIdentifier=17959
Yuan, B., Alsberg, T., Bogdal, C., MacLeod, M., Berger, U., Gao, W., Wang, Y., de Wit, C.A. (2016):
Deconvolution of soft ionization mass spectra of chlorinated paraffins to resolve congener groups
Anal. Chem. 88 (18), 8980 - 8988