Electrochemistry

Introduction

Electrochemistry plays a significant role in very different research areas, such as organic chemistry, analytical chemistry, life sciences, engineering and material science. Research is therefore often highly interdisciplinary, and the number of techniques and measurement procedures available are vast.

Data Types

Conceptually, the main data type in electrochemistry consists of time series data containing fundamental electrical parameters such as voltage (potential) and current (current density), including the measurement time. For AC methods also the frequency, the impedance and the phase angle are relevant. These data are most simply stored as CSV, but are often only available in non-standard file formats. Often additional techniques are employed operando to gain more detailed insights into the origin of the measured charge transfer processes and other non-measurable (chemical) processes occurring concomitantly at the electrodes, in the electrolyte, or the interfaces, such as IR-spectroscopy, mass spectrometry or diffraction methods. This data is often stored along with the values from the electrochemical measurements.

Additionally, imaging data can be obtained from purely electrochemical techniques such as scanning electrochemical microscopy (SECM) or indirectly, when combined with other methods such as in situ electrochemical scanning tunneling microscopy (in situ STM). Further data evaluation can yield any kind of time series data or imaging data.

ELNs and Other Tools

For effective data management, software tools should be selected in a uniform manner within a project or research group with the aim to organize and streamline workflows. This involves establishing clear usage guidelines, including metadata templates drawn from minimum information standards for a given method, where available. These should be outlined in a data management plan (DMP) for each project. Many universities supply tools and templates for DMPs (see the respective article for more information).

An electronic lab notebook (ELN) helps in the day-to-day planning and structured documentation of experiments, while some also assist in data workflow management. For electrochemical data, ELNs must be flexible and customizable, to meet the requirements of the diverse research topics. As such, there exists to date no ELN that meets the requirements of electrochemistry alone and researchers are may choose an ELN that fits best their research scope. The ELN-Finder lists many options and the article on choosing an ELN provides further assistance. General purpose ELNs can be found with the keyword "Physical chemistry":

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For specific domains, such as "electrosynthesis" the Chemotion ELN might be an appropriate choice.

Tools presented for other domains might also be applicable.

Publishing Data

Publishing research data, especially that underlying a published article, is an important aspect that allows others in the research community to replicate and build upon a researchers work. Research data repositories serve as platforms for data publication and can greatly assist in FAIR data publication. So far repositories specific for electrochemical data, such as BatteryArchive.org, are scarce.

Challenges

Common challenges in electrochemistry and FAIR data often go hand-in-hand with the large variety of sub-disciplines, methodology, and thus diverse data types, for which no standards exist to date. A few groups working in electrochemistry labs have established their own personal workflows. To establish a FAIR reporting culture, large community projects such as Battery2030+, are required and must be established for different domains.