Deep Learning-Based Synthesis, Classification and Analysis of Sedimentation Boundaries in Analytical Centrifugation Experiments

Moritz Moß, Sebastian Boldt, Gurbandurdy Dovletov, Adjie Salman, Josef Pauli, Dietmar Lerche, Marco Gleiß, Hermann Nirschl, Johannes Walter, Wolfgang Peukert

Applications for machine learning (ML) and deep learning (DL) are constantly growing and have already been adopted in the field of particle measurement technology. Even though analytical (ultra-)centrifugation (AC/AUC) is a widely used technique for characterizing dispersed particle systems, ML and DL have not yet been applied in this area. Data evaluation and interpretation in AC/AUC can be challenging and often requires expert knowledge. DL models can help, but their development is limited by a lack of annotated training data. One solution is to generate and use synthetic data instead. In the first part of this study, a model was trained to synthesize data from experiments using a combination of Variational Autoencoder (VAE) and Generative Adversarial Networks (GANs). The results appear highly realistic. Novice users could distinguish real from synthetic samples with only 63% accuracy. Then, a classifier was trained on experimental AC data to categorize real-world examples based on their underlying separation kinetics, testing different DL architectures. After initial training, the models were further fine-tuned with synthetic AC data. ResNet34 models achieved the best performance with 94% accuracy, comparable to an AC expert (91%), while inexperienced users reached only 53%. In the second part of our study, a regression model was trained for the analysis of sedimentation coefficients. Therefore, various generative models were developed and evaluated for synthesizing AUC data based on numerically simulated sedimentation boundaries. The best results were achieved by combining VAE and GAN architectures with embedded physical constraints. However, the generative networks have so far led to additional smearing of the profiles, resulting in a broadening of the sedimentation coefficient distribution and indicating that further refinement is necessary.