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Scholars Journal of Engineering and Technology | Volume-14 | Issue-01
AI and Physics-Guided Multimodal Chemical Measurement: Unifying Spectroscopy, Chromatography–Mass Spectrometry, Electrochemical Sensing, and Chemical Imaging Via Data Fusion from Molecules to Materials and Devices
Ubaid Ullah Khan, Muhammad Umair, Ali Hamza Zahid, Maryam Aziz, Muhammad Umar Farooq Ahmad Kharl, Muhammad Aftab, Huraira Sayam, Muhammad Umer Farooq, Shariq Hassan, Waheed Zaman Khan
Published: Jan. 5, 2026 | 49 32
Pages: 10-40
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Abstract
AI-enabled chemistry is rapidly moving from single-instrument modeling to multimodal chemical measurement, where spectroscopy, chromatography–mass spectrometry, electrochemical sensing, and chemical imaging jointly constrain the same underlying chemical state. This review synthesizes how data fusion (low-, mid-, and high-level) can unify heterogeneous signals from molecules to materials and devices, and why physics guidance is essential for models that remain reliable under matrix effects, instrument drift, and cross-laboratory transfer. We discuss practical fusion architectures, hybrid mechanistic–learning models, and uncertainty-aware inference that converts predictions into decision-ready measurement results. A central theme is that multimodal AI must be evaluated as an analytical procedure: calibration, figures of merit, cross-modality consistency checks, and uncertainty budgets must be reported with the same discipline expected in analytical chemistry. We map common AI tasks by modality (peak deconvolution, spectral unmixing, retention-time prediction, MS annotation, EIS parameter estimation, image segmentation) and show representative case studies spanning pharma/biomedicine, food/environmental sensing, operando catalysis, energy devices, and polymer/materials quality control. Finally, we outline future directions: standardized multimodal benchmarks, interoperable metadata and formats, real-time closed-loop experimentation, greener miniaturized platforms, and trustworthy AI practices that support regulatory acceptance and deployment. Overall, multimodal measurement is converging toward a new paradigm: quantitative, uncertainty-aware, and deployable chemical inference from fused evidence rather than isolated instrument readouts.