WP4

Harmonization of Raman Data

Objective

Make Raman data meaningful and comparable, reflecting only chemical and physical material properties, by developing algorithms and software that clean spectral data of any contributions or artefacts stemming from instrument, operator, or mode of acquisition. Furthermore, the data must be converted to a universal data structure. A universal comparability of Raman spectra, obtained from theory or experiment, enables the use of this powerful technique in a multitude of de-centralised applications and processes, such as quality control and industrial process monitoring. The algorithms and software delivered by WP4 are essential to generate a FAIR Raman data repository (O5) and for the characterisation in real industrial cases (O6).

Methodology

Based on the results of TF2 (WP2 and WP3), WP4 will deliver algorithms and software for harmonisation of Raman spectral data. Harmonisation here means to transform a Raman spectrum to a universal form which depends only on material properties, and is as independent as possible to experimental factors, such as the instrument used, or the operator. When an appropriate harmonisation scheme is applied to any Raman data file, characteristic data (CHADA) is obtained that is universally comparable. WP4 will also define an optimal metric to compare CHADA, which enables an accurate and reproducible classification of large Raman datasets based solely on material identity and properties. For each CHADA file, a corresponding minimal set of meta data will be defined and structured appropriately.

Work Package Leader

Dirk Lellinger, LBF