Tolterodine is a novel candidate for assessing CYP3A4 activity through metabolic volatiles to predict drug responses

LC-data

The data used for the experiments are available in CSV files. As many control measurements were carried out, there are often more data in the files than was used for analysis. Each file contains a calibration, as well as blank and unknown sample measurements. The data were measured using a Vanquish HPLC Flex system with a binary pump, coupled to an Orbitrap Q-Exactive mass spectrometer (both from Thermo Fisher Scientific). Evaluation was performed using the ‘QuanBrowser’ software (Thermo Xcalibur 4.2.47, Thermo Fisher Scientific). See the following publication for more information: https://doi.org/10.1038/s41598-025-86450-9

PTR-data

The data used for the experiments are available as .txt files. As many control measurements were carried out, there are often more data in the files than was used for analysis.  The data were measured using a PTR-ToF 6000 X2 (Ionicon Analytik GmbH, Innsbruck, Austria). The data obtained from these measurements were analysed using PTR-ToF-MS Viewer software (version 3.4.4.22, Ionicon Analytik GmbH) and saved as a .txt file. The acetone product ion signal (C₃H₇O⁺) was normalised to a reagent ion signal of 10⁶ ions per second, in accordance with the following publication: https://doi.org/10.1038/s41598-025-86450-9