Table 1.
Overview of the analytical equipment and parameters used for data-independent acquisition and data-dependent acquisition on QTOF and Q-Orbitrap instruments, respectively.
Table 2.
Conversion of fragment ion entries on the website into HighResNPS consensus fragment ions for an NPS.
The prioritisation is based on the entry order of the fragment ions. The HighResNPS consensus fragment ions are shown at the bottom of the table.
Fig 1.
Illustration of spectral comparison using the software Progenesis QI for the isomers 4F-PV9 (left) and 4F-PV8 piperidine analogue (right) obtained in data-independent acquisition for absolute intensity (top) and fractional intensity assignment (bottom). Positively identified fragment ions are marked in red. The assigned fragment scores are shown below the spectra.
Fig 2.
Fragment score for the best false identification plotted against the fragment score for the true identifications for the two acquisition methods and ion intensity generation methods.
Black markers show correctly identified NPS, whereas grey markers show incorrectly identified NPS. The grey diagonal lines indicate whether the sample is correctly or falsely proposed (n = 42).
Fig 3.
Illustration of the number of compounds registered for different new psychoactive substance classes as a bar chart (left y-axis) and the percentage of each compound class with one or more fragment ions registered in HighResNPS as grey symbols (right y-axis).