Peer-Reviewed Publications

      A complex matrix characterization approach, applied to cigarette smoke, that integrates multiple analytical methods and compound identification strategies for non‐targeted liquid chromatography with high‐resolution mass spectrometry

      Arndt, D.; Wachsmuth, C.; Buchholz, C.; Bentley, M.
      Published
      Sep 3, 2019
      DOI
      10.1002/rcm.8571
      PMID
      31479554
      Link to publication
      Topic
      Summary

      Rationale: For the characterization of the chemical composition of complex matrices such as tobacco smoke, containing more than 6,000 constituents, several analytical approaches have to be combined to increase compound coverage across the chemical space. Furthermore, the identification of unknown molecules requiring the implementation of additional confirmatory tools in the absence of reference standards, such as tandem mass spectrometry spectra comparisons and in silico prediction of mass spectra, is a major bottleneck. Methods: We applied a combination of four chromatographic/ionization techniques (reversed-phase (RP) – heated electrospray ionization (HESI) in both positive (+) and negative (-) modes, RP – atmospheric pressure chemical ionization (APCI) in positive mode, and hydrophilic interaction liquid chromatography (HILIC) – HESI positive) using a Thermo Q Exactive™ liquid chromatography – high-resolution accurate mass spectrometry (LC-HRAM-MS) platform for the analysis of 3R4F-derived smoke. Compound identification was performed by using mass spectral libraries and in silico predicted fragments from multiple integrated databases. Results: A total of 331 compounds with semi-quantitative estimates ≥ 100 ng per cigarette were identified, which were distributed within the known chemical space of tobacco smoke. The integration of multiple LC-HRAM-MS-based chromatographic/ionization approaches combined with complementary compound identification strategies was key for maximizing the number of amenable compounds and for strengthening the level of identification confidence. A total of 50 novel compounds were identified as being present in tobacco smoke. In the absence of reference MS2 spectra, in silico MS2 spectra prediction gave a good indication for compound class and was used as an additional confirmatory tool for our integrated NTS approach. Conclusions: This study presents a powerful chemical characterization approach that has been successfully applied for the identification of novel compounds in cigarette smoke. We believe that this innovative approach has general applicability and a huge potential benefit for the analysis of any complex matrices.

      Related Publications

      Indoor Air Chemistry - An exploratory study on e-cigarette shows no negative impact on indoor air quality

      Aerosol Chemistry

      Indoor air chemistry - An exploratory study on e-cigarette shows no negative impact on indoor air quality

      Aerosol Chemistry

      Computer-Assisted Structure Identification (CASI) for high-throughput identification of small molecules using GC×GC-HRAM-TOFMS high-resolution accurate mass spectrometry

      Aerosol Chemistry

      Computer-Assisted Structure Identification (CASI) for high-throughput identification of small molecules using GC×GC-HRAM-TOFMS high-resolution accurate mass spectrometry

      Aerosol Chemistry

      Air quality assessment during indoor use of the Tobacco Heating System 2.2

      Aerosol Chemistry

      Air quality assessment during indoor use of the Tobacco Heating System THS 2.2

      Aerosol Chemistry

      PMIScience.com is operated by Philip Morris International for the purpose of publishing and disseminating scientific information about Philip Morris International’s efforts in support of its smoke-free product portfolio. This site is a global site for use by scientists, the public health and regulatory communities, and other stakeholders with an interest in tobacco policy. The purpose of this site is not advertising or marketing, nor is it directed at any specific market. It is not intended for use by consumers. New tobacco products sold in the United States are subject to FDA regulation; therefore the content of this site is not intended to make, and nor should it be construed as making, any product related claims in the United States without proper FDA authorization. ​
      ​
      Reduced Risk Products ("RRPs”) is the term we use to refer to products that present, are likely to present, or have the potential to present less risk of harm to smokers who switch to these products versus continuing smoking. PMI has a range of RRPs in various stages of development, scientific assessment and commercialization. All of our RRPs are smoke-free products that deliver nicotine with far lower quantities of harmful and potentially harmful constituents than found in cigarette smoke.