Non-target analysis (NTA) via chromatography coupled to high resolution mass spectrometry (HRMS) is used to monitor and identify organic chemicals in the environment. Biotic and abiotic processes can transform original chemicals (parents) into transformation products (TPs). These TPs can be of equal or more concern than their parent compounds and are therefore critical to monitor and identify in the environment (Escher & Fenner, 2011;Farré et al., 2008), often with NTA. Given the amount of data generated by NTA, advanced automated data processing workflows are essential. The open-source, R-based (R Core Team, 2021) platform patRoon offers automated, straightforward, flexible and comprehensive NTA workflows. This article describes improvements introduced in patRoon 2.0, including extensive TP screening and simultaneous processing of positive and negative HRMS data. The updated documentation and code are available via https://rickhelmus.github.io/patRoon and archived in Helmus, Velde, et al. (2021).Helmus et al. ( 2022). patRoon 2.0: Improved non-target analysis workflows including automated transformation product screening.
In the second part of this review article, the recent progress in supercritical fluid chromatography (SFC) for enantiomeric separations is evaluated. With the substantial developments carried out over the past years in instrumentation, columns, and detector hyphenation, the interest in chiral SFC has been steadily growing in various fields. In combination with novel developments in chiral stationary phase chemistries, the enantioselective analysis range has been significantly extended. Several applications reported on the enantioselective separation of drugs and pharmaceutical compounds using chiral SFC are discussed, including pharmaceutical applications, clinical research, forensic toxicology, and environmental sciences.
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