Peer-Reviewed Publications

      Performance evaluation of a non-targeted platform using GCxGC-TOFMS, integrating computer-assisted structure identification and automated semi-quantification, for the comprehensive chemical characterization of a complex matrix

      Knorr, A.; Almstetter, M.; Martin, E.; Castellon, A.; Pospisil, P.; Bentley, M. C.
      Published
      Jun 23, 2019
      DOI
      10.1021/acs.analchem.9b01659
      PMID
      31265256
      Link to publication
      Topic
      Summary

      Nontargeted screening methodologies are powerful approaches for comprehensive chemical characterization of complex matrixes. In order to maximize chemical space coverage, three analytical methods using two-dimensional gas chromatography with time-of-flight mass spectrometry for nonpolar, polar, and volatile compounds have been established. The structural identification process was streamlined with an in-house developed computer-assisted structure identification platform, which facilitated the identification of novel compounds and also delivered semiquantitative concentrations for all compounds. Key performance parameters for this nontargeted platform, including chemical space coverage, confidence for structural identification, accuracy of semiquantification, and performance of differential analysis, were evaluated. The automated structural identification process was assessed using a subset of 243 compounds (out of 2990), which were confirmed to be present in cigarette smoke using reference standards. Consistently high true positive identification rates between 88.2% and 96.2% across the different concentration ranges investigated were demonstrated. Accuracy for semiquantification was assessed by comparison with quantitative data from literature, where a maximum 4-fold deviation from available targeted analysis values was estimated.

      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.