Perspectives on Marine Data Science as a Blueprint for Emerging Data Science Disciplines

Earth System Sciences have been generating increasingly larger amounts of heterogeneous data in recent years. We identify the need to combine Earth System Sciences with Data Sciences, and give our perspective on how this could be accomplished within the sub-field of Marine Sciences. Marine data hold abundant information and insights that Data Science techniques can reveal. There is high demand and potential to combine skills and knowledge from Marine and Data Sciences to best take advantage of the vast amount of marine data. This can be accomplished by establishing Marine Data Science as a new research discipline. Marine Data Science is an interface science that applies Data Science tools to extract information, knowledge, and insights from the exponentially increasing body of marine data. Marine Data Scientists need to be trained Data Scientists with a broad basic understanding of Marine Sciences and expertise in knowledge transfer. Marine Data Science doctoral researchers need targeted training for these specific skills, a crucial component of which is co-supervision from both parental sciences. They also might face challenges of scientific recognition and lack of an established academic career path. In this paper, we, Marine and Data Scientists at different stages of their academic career, present perspectives to define Marine Data Science as a distinct discipline. We draw on experiences of a Doctoral Research School, MarDATA, dedicated to training a cohort of early career Marine Data Scientists. We characterize the methods of Marine Data Science as a toolbox including skills from their two parental sciences. All of these aim to analyze and interpret marine data, which build the foundation of Marine Data Science.

Infrared Hide-and-Seek: Vibrational Excitons Conceal Surfactants at the Air/Water Interface

<p>Surface-sensitive vibrational spectroscopy is a common tool for measuring molecular organization and intermolecular interactions at interfaces. Peak intensity ratios are typically used to extract molecular information from one-dimensional spectra but vibrational coupling between surfactant molecules can manifest as signal depletion in one-dimensional spectra. Through a combination of experiment and theory, we demonstrate the emergence of vibrational excitons in infrared reflection-absorption spectra of soluble and insoluble surfactants at the air/water interface. Vibrational coupling yields a signicant decrease in peak intensities corresponding to C-F vibrational modes of perfluorooctanoic acid molecules. Vibrational excitons also form between arachidic acid surfactants within a compressed monolayer, manifesting as signal reduction of C-H stretching modes. The aqueous phase ionic composition impacts surfactant intermolecular distances, thereby modulating vibrational coupling strength between surfactants. Our results serve as a cautionary tale against employing alkyl and fluoroalkyl vibrational peak intensities in analyses that are ubiquitous in interface science.</p>

Infrared Hide-and-Seek: Vibrational Excitons Conceal Surfactants at the Air/Water Interface

<p>Surface-sensitive vibrational spectroscopy is a common tool for measuring molecular organization and intermolecular interactions at interfaces. Peak intensity ratios are typically used to extract molecular information from one-dimensional spectra but vibrational coupling between surfactant molecules can manifest as signal depletion in one-dimensional spectra. Through a combination of experiment and theory, we demonstrate the emergence of vibrational excitons in infrared reflection-absorption spectra of soluble and insoluble surfactants at the air/water interface. Vibrational coupling yields a signicant decrease in peak intensities corresponding to C-F vibrational modes of perfluorooctanoic acid molecules. Vibrational excitons also form between arachidic acid surfactants within a compressed monolayer, manifesting as signal reduction of C-H stretching modes. The aqueous phase ionic composition impacts surfactant intermolecular distances, thereby modulating vibrational coupling strength between surfactants. Our results serve as a cautionary tale against employing alkyl and fluoroalkyl vibrational peak intensities in analyses that are ubiquitous in interface science.</p>

Infrared Hide-and-Seek: Vibrational Excitons Conceal Surfactants at the Air/Water Interface

<p>Surface-sensitive vibrational spectroscopy is a common tool for measuring molecular organization and intermolecular interactions at interfaces. Peak intensity ratios are typically used to extract molecular information from one-dimensional spectra but vibrational coupling between surfactant molecules can manifest as signal depletion in one-dimensional spectra. Through a combination of experiment and theory, we demonstrate the emergence of vibrational excitons in infrared reflection-absorption spectra of soluble and insoluble surfactants at the air/water interface. Vibrational coupling yields a signicant decrease in peak intensities corresponding to C-F vibrational modes of perfluorooctanoic acid molecules. Vibrational excitons also form between arachidic acid surfactants within a compressed monolayer, manifesting as signal reduction of C-H stretching modes. The aqueous phase ionic composition impacts surfactant intermolecular distances, thereby modulating vibrational coupling strength between surfactants. Our results serve as a cautionary tale against employing alkyl and fluoroalkyl vibrational peak intensities in analyses that are ubiquitous in interface science.</p>