ATR-FTIR chemometrics for biological samples : a thesis presented in partial fulfilment of the requirements for the degree of Master of Science in Nanoscience at Massey University, Manawatū, New Zealand

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dc.contributor.authorCleland, Josiah David
dc.date.accessioned2018-05-14T01:00:56Z
dc.date.available2018-05-14T01:00:56Z
dc.date.issued2018
dc.description.abstractThis project has used the analytical infrared reflectance technique of Attenuated Total Reflectance Fourier Transform Infrared (ATR-FTIR) spectroscopy, for the prediction of chemical components in a range of biological samples. Data collection was carried out on 40 hyperaccumulator samples, 56 chicken feed samples, 54 lamb faecal samples and 188 forage feed samples. Predictions were made using several different regression methods including: Ridge, Least Absolute Shrinkage and Selection Operator (LASSO), Elastic Net, Principal Components (PCR) and Partial Least Squares (PLS). The best methods were identified as LASSO, Elastic Net and PLS. Several spectral data pre-treatments were explored, the best of which combined Standard Normal Variant scaling (SNV) with a first-order Savitzky – Golay (SG) spectral derivative and smoothing filter. Several of the resulting models illustrated high quality predictions (R2 > 0.8, Relative Performance Deviation (RPD) ≥ 2). The SNV and SG pre-treatment almost completely reduces the contribution of strong water-based signals to the regression model, allowing the possibility of in situ prediction of forage feed composition with minimal sample preparation. ATR-FTIR spectrometers are available in a hand-held form, and the results of this research suggest that in situ forage quality analysis could be performed using mid – infrared (MIR) reflectance spectroscopy.en_US
dc.identifier.urihttp://hdl.handle.net/10179/13346
dc.language.isoenen_US
dc.publisherMassey Universityen_US
dc.rightsThe Authoren_US
dc.subjectFourier transform infrared spectroscopyen_US
dc.subjectInfrared radiationen_US
dc.subjectChemometricsen_US
dc.subjectBiological specimensen_US
dc.subjectTestingen_US
dc.subjectResearch Subject Categories::TECHNOLOGYen_US
dc.titleATR-FTIR chemometrics for biological samples : a thesis presented in partial fulfilment of the requirements for the degree of Master of Science in Nanoscience at Massey University, Manawatū, New Zealanden_US
dc.typeThesisen_US
massey.contributor.authorCleland, Josiah David
thesis.degree.disciplineNanoscienceen_US
thesis.degree.grantorMassey Universityen_US
thesis.degree.levelMastersen_US
thesis.degree.nameMaster of Science (MSc)en_US
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