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Updated: Jul 1, 2026

Applying Cheminformatics to Develop a Structure Searchable Database of Analytical Methods
Published on: June 6, 2025
From Data to Decision: Standardization, Validation, and Regulatory Readiness of AI-Driven Analytical Chemistry
Samah Abo El Abass1, Abdulmalik S A Altamimi1, Taibah Aldakhil1
1Pharmaceutical Chemistry Department, College of Pharmacy, Prince Sattam Bin-Abdul Aziz University, Al-Kharj, Kingdom of Saudi Arabia.
Abstract:
Artificial intelligence (AI) is fundamentally reshaping analytical chemistry by enabling automated data interpretation, intelligent method optimization, and increasingly autonomous analytical workflows across pharmaceutical quality control, environmental monitoring, and clinical diagnostics. Despite remarkable recent advances, widespread regulatory-ready deployment remains constrained by critical translational barriers, including insufficient external validation, inadequate model interpretability, and the absence of coherent lifecycle governance frameworks. This review critically evaluates the current landscape of AI-driven analytical chemistry with particular emphasis on hyphenated chromatographic platforms-especially reverse-phase high-performance liquid chromatography (RP-HPLC) and its hyphenated configurations-as primary technological substrates for AI integration. The roles of Explainable AI (XAI), Uncertainty Quantification (UQ), FAIR data governance, and continuous lifecycle validation are assessed against key international regulatory frameworks, including ICH Q2(R2), ICH Q14, GAMP 5, FDA Computer Software Assurance (CSA) guidance, Good Machine Learning Practice (GMLP), and EMA AI perspectives. Two translational gaps are defined and critically examined: the Validation Gap (disconnect between high internal model performance and limited external reproducibility evidence) and the Discrepancy Gap (deterioration of model performance under real-world deployment conditions due to domain shift and instrument heterogeneity). The review further presents a milestone timeline for RP-HPLC hyphenation, a critical comparative analysis of hyphenated techniques including LC-MS/MS, LC-NMR, LC-ICP-MS, and LC-HRMS, and a new comprehensive table of reported AI/ML applications in chromatographic method development. Key recommendations are provided for bridging the path from proof-of-concept AI tools to trustworthy, decision-ready analytical ecosystems.
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