We start with a short historical perspective of computational approaches in analytical research and development and discuss its current feature set. In contrast, during the development of a new chemical entity, the computational tools might be plays an important role and primed up growth. The enhancement of research and developments by the route of new or existing computational approaches minimizes the analytical work process, predicting the spectral data, spectrograms, and suitable method selection even if it doesn’t affect research work. Herein we expressed the emerging trend of new computational approaches and tools. QSRR: A software was used to predict the RT (Retention Time) by direct comparison method. Its Python program-based software and the Molecular descriptors were determined using the Mordred software package, which uses the rdkit package, Chemometrics: old and widely used in separation science, bring into play subjects such as analysis of peak asymmetry, peak overlapping, and peak optimizations. It can be done without losing sight of the analytical specificities in Chemometrics methods such as the principal components analysis (PCA), artificial neural networks (ANN), cluster analysis (CA), etc. Finally, we discussed QbD and Its role in analytical research and development.
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