Search for a command to run...
Description This dataset contains gas chromatography–ion mobility spectrometry (GC-IMS) measurements acquired from human urine samples for targeted analysis of volatile organic compounds (VOCs), specifically anisole and 2-heptanone. The dataset was generated in the context of research on quantitative VOC analysis in urine using static headspace GC-IMS (HS-GC-IMS), with emphasis on targeted detection, calibration strategies, and method validation using quality control samples. Measurements were performed using a FlavourSpec GC-IMS instrument (G.A.S., Dortmund, Germany) under controlled experimental conditions. Each acquisition produces a two-dimensional signal matrix representing ion intensity as a function of chromatographic retention time and ion mobility drift time. Each measurement lasts 30 minutes of chromatographic acquisition time, followed by approximately 1.5 minutes of system cleaning and stabilization. IMS spectra are recorded at 30 ms intervals, resulting in approximately 4.5 million data points per measurement. Dataset composition The dataset contains 44 GC-IMS measurements, including both clinical and quality control samples. Clinical samples (n = 30) Colorectal cancer (CRC): 15 samples Control (CTRL): 15 samples Quality control samples (n = 14) QC samples consist of pooled urine spiked with the target compounds to assess method stability and performance: LLQC (0.5 ppb): 2 samples LQC (5 ppb): 4 samples MQC (15 ppb): 4 samples HQC (30 ppb): 4 samples QC samples can also be used to construct calibration models for predicting analyte concentrations in individual samples. Data contents The dataset includes: raw GC-IMS measurements in .mea format an annotation file describing sample metadata a peak table containing all detected peaks a targeted peak table containing only anisole and 2-heptanone signals Peak tables were obtained after signal processing including denoising, alignment, peak detection, clustering, and integration. In the filtered peak table, the target compounds correspond to: anisole → Cluster3 2-heptanone → Cluster310 Scope and applications This dataset supports: targeted VOC analysis in urine GC-IMS data processing and peak selection calibration and quantification studies method validation using QC samples biomedical research including colorectal cancer studies To support transparency and reproducibility, the dataset is made publicly available.