SOMSpec Infra-red spectral absorbance data (LOOV and ATR reference sets)
This dataset is the result of a study that explores and adapts the application of the self-organising map spectral structure-fitting methodology (SOMSpec), as opposed to other methods such as Selcon3 and CDsstr, to Protein infrared (IR) Amide I absorbance spectra (1600–1700 cm–1). The purpose of the study was to determine the effectiveness (and possible establishment as a validated benchmark) of the SOMspec methodology in extracting protein secondary structural information from a spectrum. Leave-one-out validation (LOOV) for solid state transmission and thin-film attenuated total reflectance (ATR) reference sets were established as part of the study and included in this dataset.
The study was conducted between and using instrument. Refer to the peer-reviewed publication for a link to the published article.
The dataset consists of the following:
· 30-Protein solid state reference set.
· 50-film spectral absorbance input and output files.
· 50-film reference set LOOV output and trained map output files.
· Aqueous transmission and ATR testing input and output files.
· SOMSpec code data.
· Band fitting files.
Engineering and Physical Sciences Research Council via the Molecular Analytical Sciences Centre for Doctoral Training for MP (EP/L015307/1)
- Institutional review completed