Analytical and Bioanalytical Chemistry • Vol 415 • No 18
Critical review on data processing algorithms in non-target screening: challenges and opportunities to improve result comparability
June 2023 • Gerrit Renner, Max Reuschenbach
Abstract Non-target screening (NTS) is a powerful environmental and analytical chemistry approach for detecting and identifying unknown compounds in complex samples. High-resolution mass spectrometry has enhanced NTS capabilities but created challenges in data analysis, including data preprocessing, peak detection, and feature extraction. This review provides an in-depth understanding of NTS data processing methods, focusing on centroiding, extracted ion chromatogram (XIC) building, chromatographic peak characteri…