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Machine learning is a useful tool when extracting hidden information from complex measurement data obtained via surface analysis, as in secondary ion mass spectrometry. Flexible learning methods often require significant effort to adjust parameters, as these parameters may have a significant effect on results. However, machine learning methods enable the extraction of new information that cannot be found by manual analysis. This paper presents some examples of complex data analyses using conventional multivariate analysis methods based on linear combinations (principal component analysis and multivariate curve resolution), an unsupervised learning method based on artificial neural networks (sparse autoencoder), and a supervised learning method based on decision trees (random forest). To obtain reproducible and useful results from machine learning applications to surface analysis data, the preparation of data sets—including the selection of variables and the raw data conversion process—is crucial. Moreover, sufficient information representing analytical purposes, such as the chemical structures of unknown samples, material types, and physical or chemical properties of particular materials, must be contained in the data set for supervised learning. [ABSTRACT FROM AUTHOR]

In this work, we explore the application of deep neural networks to the optimization of atomic layer deposition (ALD) processes. In particular, we focus on a one-shot optimization problem, where we try to predict the optimal dose time that leads to saturation everywhere in the reactor based on thickness values measured at different points of an ALD reactor after a single trial growth. In order to tackle this problem, we introduce a dataset designed to train neural networks to predict saturation times based on these inputs for a cross-flow ALD reactor. We then explore the predictive ability of artificial neural networks of different depths and sizes using a separate testing dataset to evaluate their accuracies. The results obtained show that networks trained using stochastic gradient descent methods can accurately predict saturation times without requiring any additional information on the surface kinetics. This provides a viable approach to minimize the number of experiments required to optimize new ALD processes in a known reactor, and it highlights the way machine learning can be leveraged for thin film growth and manufacturing. While the datasets and training procedure depend on the reactor geometry, the trained neural networks provide a general surrogate model connecting thickness values and trial dose times with optimal saturation times that can be reused for different ALD processes within the same reactor. [ABSTRACT FROM AUTHOR]