Analytical Quality by Design (AQbD) in Pharmaceutical Analysis: Chemometric and Spectroscopic Approaches.

Analytical Quality by Design (AQbD) has become an essential framework in pharmaceutical analysis, aiming to ensure that analytical methods are robust, well understood, and fit for purpose throughout their lifecycle. Building on the Quality by Design philosophy, AQbD emphasizes predefined analytical objectives, risk-based method development, and systematic optimization rather than empirical trial-and-error approaches. In parallel, spectroscopic techniques such as UV–Vis, near-infrared (NIR), mid-infrared (MIR), and Raman spectroscopy are increasingly adopted in pharmaceutical quality control due to their rapid, non-destructive, and information-rich nature. These techniques inherently generate multivariate data, making chemometrics a critical component for data interpretation, calibration, classification, and robustness assessment. The convergence of AQbD, spectroscopy, and chemometrics provides a powerful strategy to manage analytical variability, complex matrices, and evolving regulatory expectations in modern pharmaceutical analysis.

This Research Topic aims to address current challenges in developing, optimizing, and maintaining spectroscopic analytical methods in pharmaceutical analysis by applying the principles of AQbD. Despite the widespread use of spectroscopic techniques, their implementation may lack a structured AQbD framework, which can contribute to inconsistent method performance, limited robustness evaluation, and difficulties in regulatory justification. By showcasing methodological developments and practical case studies, this collection will highlight how chemometric tools, experimental design, and risk-based strategies can be integrated into AQbD-driven spectroscopic methods, enabling critical analytical attributes and method parameters to be identified, optimized, and controlled within defined design spaces.

For this Research Topic, contributions are welcome that address, but are not limited to:

• AQbD-based development, optimization, and validation of spectroscopic methods
• Chemometric modeling approaches, model validation, and interpretability
• Signal preprocessing, variable selection, and feature engineering strategies
• Design of experiments, risk assessment, and method control strategies
• Robustness evaluation and lifecycle management of analytical methods
• Data fusion and advanced multivariate approaches for complex pharmaceutical datasets
• Applications in pharmaceutical quality control and process analytical technology (“PAT”)

We welcome Original Research, Review, and Methods articles. Contributions that link AQbD concepts with real pharmaceutical case studies and practical implementation considerations are particularly encouraged.

Article types and fees

This Research Topic accepts the following article types, unless otherwise specified in the Research Topic description:

• Editorial
• FAIR² Data
• General Commentary
• Mini Review
• Original Research
• Perspective
• Review

Articles that are accepted for publication by our external editors following rigorous peer review incur a publishing fee charged to Authors, institutions, or funders.

Article types

This Research Topic accepts the following article types, unless otherwise specified in the Research Topic description:

• Editorial
• FAIR² Data
• General Commentary
• Mini Review
• Original Research
• Perspective
• Review

Keywords: Analytical Quality by Design (AQbD), Pharmaceutical Analysis, Chemometrics, Spectroscopic Methods, Multivariate Data Analysis.

Important note: All contributions to this Research Topic must be within the scope of the section and journal to which they are submitted, as defined in their mission statements. Frontiers reserves the right to guide an out-of-scope manuscript to a more suitable section or journal at any stage of peer review.