Qualitative and quantitative vibrational spectroscopic analysis of macronutrients in breast milk

Abstract

Raman and attenuated total reflectance-Fourier transform infrared (ATR-FTIR) spectroscopy were used to analyze 208 breast milk samples as part of a larger research study. Comprehensive qualitative and quantitative analysis was carried out using chemometric methods: principal component analysis (PCA) and partial least squares (PLS) regression. The obtained information on the main macronutrients (protein, fat and carbohydrate) were primarily evaluated in relation to the available metadata of the samples, where study location and respective primary food sources revealed a stronger differentiation in fat composition than its absolute content. The limitations and challenges of using both spectroscopic techniques for the type of analysis are also highlighted.

In Operando Analysis of Milk-Based Oral Formulations during Digestion Using Synchrotron Small-Angle X-ray Scattering Coupled to Low-Frequency Raman Spectroscopy

“…This interpretation of the data was stipulated by an identical analysis of the MFR domain (Figure S4), where PCA (Figure S4b,c) allowed to distinguish various changes in lipid bands (manifested as peak shifts, peak broadening, and/or peak ratio changes) related to the C–C backbone as well as twisting and scissoring of CH 2 moieties . With proper controls, these Raman spectral features can be correlated to, for example, lipid chain length and used as an indicator for their saturation levels …”

“…More specifically, normalized LFR data (Figure S3a) showed subtle VDOS spectral shape differences that, via PCA (Figure S3b), resembled the digestion profile from titration data (Figure S3d) and, thus, could be associated with changes in the lipid composition during the digestion. This interpretation of the data was stipulated by an identical analysis of the MFR domain (Figure S4), where PCA (Figure S4b,c) allowed to distinguish various changes in lipid bands (manifested as peak shifts, peak broadening, and/or peak ratio changes) related to the C–C backbone as well as twisting and scissoring of CH 2 moieties . With proper controls, these Raman spectral features can be correlated to, for example, lipid chain length and used as an indicator for their saturation levels …”

Rapid Quantitation of Adulterants in Premium Marine Oils by Raman and IR Spectroscopy: A Data Fusion Approach

“…The IR spectra were pre-processed in a similar manner, the spectral windows of 3100–2600 cm −1 and 1850–630 cm −1 were identified as being chemically meaningful and were preprocessed using LBC followed by SNV [ 14 , 26 , 30 ]. LBC and SNV was carried out in The Unscrambler X 10.5.1 (CAMO, Oslo, Norway), whereas RBC was carried out in Orange data mining [ 31 ].…”

Fatty Acid Determination in Human Milk Using Attenuated Total Reflection Infrared Spectroscopy and Solvent-Free Lipid Separation

“…13 Previously, ATR FT-IR spectroscopy was applied to determine total protein, fat, and carbohydrate content in human milk. 14 The potential of FT-IR spectroscopy for determining the fatty acid composition of bovine milk has been studied extensively. 15 Here, reported methods include probing of whole milk, 16 as well as measuring the extracted lipid fraction after solvent extraction.…”