A Novel Substrate for CYP3A4 Phenotyping: In Vitro Biotransformation of Hubamine into Butanone for Breath Testing

GC-IMS:

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 BreathSpec (G.A.S. mbH, Dortmund, Germany). The data obtained from these measurements were analysed using VOCal software (version 0.2.9, G.A.S mbH) and saved as a .txt file. For quantification of butanone the volume above area minimum of the dimer peak was selected.

HPLC-MS:

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).

PTR-ToF-MS:

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 butanone product ion signal (C₄H₉O⁺) was normalised to a reagent ion signal of 10⁶ ions per second.

GC-IMS：
气相色谱-离子迁移谱（Gas Chromatography-Ion Mobility Spectrometry，简称GC-IMS）实验所用数据以.txt格式文件形式提供。由于实验中开展了多组对照测量，文件中存储的数据总量通常多于实际用于分析的样本数据量。实验数据由BreathSpec（G.A.S. mbH，德国多特蒙德）采集获取，随后通过VOCal软件（版本0.2.9，G.A.S mbH）完成分析，并保存为.txt格式文件。针对丁酮的定量分析，选取了二聚体峰峰面积最小值上方的积分体积作为定量依据。

HPLC-MS：
高效液相色谱-质谱联用（High Performance Liquid Chromatography-Mass Spectrometry，简称HPLC-MS）实验所用数据以CSV格式文件提供。因开展了多组对照测量，文件内的数据量往往超出实际分析所需的用量。每份文件均包含校准曲线、空白样本与未知样本的测量数据。实验数据采用搭载二元泵的Vanquish HPLC Flex系统采集，并联用Orbitrap Q-Exactive质谱仪（二者均来自赛默飞世尔科技（Thermo Fisher Scientific））。数据分析通过"QuanBrowser"软件（赛默飞Xcalibur 4.2.47，Thermo Fisher Scientific）完成。

PTR-ToF-MS：
质子转移反应-飞行时间质谱（Proton Transfer Reaction-Time of Flight Mass Spectrometry，简称PTR-ToF-MS）实验所用数据以.txt格式文件形式提供。与前述实验同理，由于开展了大量对照测量，文件中存储的数据总量通常多于实际用于分析的样本数据量。实验数据由PTR-ToF 6000 X2（Ionicon Analytik GmbH，奥地利因斯布鲁克）采集获取，随后通过PTR-ToF-MS Viewer软件（版本3.4.4.22，Ionicon Analytik GmbH）完成分析，并保存为.txt格式文件。定量分析过程中，将丁酮的产物离子信号（C₄H₉O⁺）归一化至每秒10⁶个离子的试剂离子信号强度。