Abstract Analysis of chemical constituents from mass spectrometry of aerosols involves non‐negative matrix factorization, an approximation of high‐dimensional data in lower‐dimensional space. The associated optimization problem is non‐convex, resulting in crude approximation errors that are not accessible to scientists. To address this shortcoming, we introduce a new methodology for user‐guided error‐aware data factorization that entails an assessment of the amount of information contributed by each dimension of the approximation, an effective combination of visualization techniques to highlight, filter, and analyze error features, as well as a novel means to interactively refine factorizations. A case study and the domain‐expert feedback provided by the collaborating atmospheric scientists illustrate that our method effectively communicates errors of such numerical optimization results and facilitates the computation of high‐quality data factorizations in a simple and intuitive manner.

The study of aerosol composition for air quality research involves the analysis of high-dimensional single particle mass spectrometry data. We describe, apply, and evaluate a novel interactive visual framework for dimensionality reduction of such data. Our framework is based on non-negative matrix factorization with specifically defined regularization terms that aid in resolving mass spectrum ambiguity. Thereby, visualization assumes a key role in providing insight into and allowing to actively control a heretofore elusive data processing step, and thus enabling rapid analysis meaningful to domain scientists. In extending existing black box schemes, we explore design choices for visualizing, interacting with, and steering the factorization process to produce physically meaningful results. A domain-expert evaluation of our system performed by the air quality research experts involved in this effort has shown that our method and prototype admits the finding of unambiguous and physically correct lower-dimensional basis transformations of mass spectrometry data at significantly increased speed and a higher degree of ease.