Details zur Publikation

Kategorie Textpublikation
Referenztyp Zeitschriften
DOI 10.1021/acs.analchem.6b01172
Titel (primär) Deconvolution of soft ionization mass spectra of chlorinated paraffins to resolve congener groups
Autor Yuan, B.; Alsberg, T.; Bogdal, C.; MacLeod, M.; Berger, U.; Gao, W.; Wang, Y.; de Wit, C.A.
Journal / Serie Analytical Chemistry
Erscheinungsjahr 2016
Department ANA
Band/Volume 88
Heft 18
Seite von 8980
Seite bis 8988
Sprache englisch
UFZ Querschnittsthemen 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.
dauerhafte UFZ-Verlinkung
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