Macquarie University
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SOMSpec Infra-red spectral absorbance data (LOOV and ATR reference sets)

posted on 2022-03-07, 05:23 authored by Alison RodgerAlison Rodger

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)


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  • Institutional review completed

FAIR Self Assessment Summary

This text has been generated from a tool that has been adapted from the ARDC FAIR Assessment Tool Findable -------- Does the dataset have any identifiers assigned? Global Is the dataset identifier included in all metadata records/files describing the data? Yes How is the data described with metadata? Brief title and description What type of repository or registry is the metadata record in? Generalist public repository Accessible ---------- How accessible is the data? Publicly accessible Is the data available online without requiring specialised protocols or tools once access has been approved? File download from online location Will the metadata record be available even if the data is no longer available? Yes Interoperable ------------- What (file) format(s) is the data available in? In a structured, open standard, non-machine-readable format What best describes the types of vocabularies/ontologies/tagging schemas used to define the data elements? No standards have been applied in the description of data elements How is the metadata linked to other data and metadata (to enhance context and clearly indicate relationships)? The metadata record includes URI links to related metadata, data and definitions Reusable -------- Which of the following best describes the license/usage rights attached to the data? Standard machine-readable license (e.g. Creative Commons) How much provenance information has been captured to facilitate data reuse? Partially recorded

FAIR Self Assessment Rating

  • 3 Stars

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