Simple, fast, and accurate methodology for quantitative analysis using Fourier transform infrared spectroscopy, with bio-hybrid fuel cell examples.

2016
MethodsX 3

PubMed: 26977411
DOI: 10.1016/j.mex.2016.02.002

Study Design

Methods: We present a simpler methodology, suitable for widespread adoption of FTIR QA as a standard laboratory technique across disciplines by occasional users. Algorithm is straightforward and intuitive, yet it is also fast, accurate, and robust. Relies on component spectra, minimization of errors, and local adaptive mesh refinement. Tested successfully on real mixtures of up to nine components.

The standard methodologies for quantitative analysis (QA) of mixtures using Fourier transform infrared (FTIR) instruments have evolved until they are now more complicated than necessary for many users' purposes. We present a simpler methodology, suitable for widespread adoption of FTIR QA as a standard laboratory technique across disciplines by occasional users.•Algorithm is straightforward and intuitive, yet it is also fast, accurate, and robust.•Relies on component spectra, minimization of errors, and local adaptive mesh refinement.•Tested successfully on real mixtures of up to nine components. We show that our methodology is robust to challenging experimental conditions such as similar substances, component percentages differing by three orders of magnitude, and imperfect (noisy) spectra. As examples, we analyze biological, chemical, and physical aspects of bio-hybrid fuel cells.

Research Insights

Supplement	Dose	Health Outcome	Effect Type	Effect Size	Source
Saccharomyces cerevisiae	—	Improved Analytical Accuracy	Beneficial	Moderate	View source Tested successfully on real mixtures of up to nine components. We show that our methodology is robust to challenging experimental conditions such as similar substances, component percentages differing by three orders of magnitude, and imperfect (noisy) spectra.
Saccharomyces cerevisiae	—	Improved Quantitative Analysis Methodology for FTIR Mixtures	Beneficial	Moderate	View source We present a simpler methodology, suitable for widespread adoption of FTIR QA as a standard laboratory technique across disciplines by occasional users.•Algorithm is straightforward and intuitive, yet it is also fast, accurate, and robust.