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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
2023
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 dat…
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Algorithm

Sequence of operations for a task

In mathematics and computer science, an algorithm ( ) is a finite sequence of mathematically rigorous instructions, typically used to solve a class of specific problems or to perform a computation. Algorithms are used as specifications for performing calculations and data processing. More advanced algorithms can use conditionals to divert the code execution through various routes (referred to as automated decision-making) and deduce valid inferences (referred to as automated reasoning).

In contrast, a heuristic is an approach to solving problems without well- defined correct or optimal results. For example, although social media recommender systems are commonly called "algorithms", they actually rely on heuristics as there is no truly "correct" recommendation.

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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
2023
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…
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