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:

solid state reference set.

50-film spectral
absorbance input and output files.

reference set LOOV output and trained map output files.

transmission and ATR testing input and output files.

code data.

Band fitting
Date made available7 Mar 2022
PublisherMacquarie University


  • Analytical Spectrometry
  • Protein infrared Amide I absorbance spectra
  • SOM
  • SOMSpec
  • LOOV
  • ATR
  • Selcon3
  • CDsstr
  • Attenuated Total Reflectance
  • 30-Protein
  • Leave One Out Validation
  • 50-Protein

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