ef5b02345_si_002.txt (6.62 kB)
Prediction of Properties and Elemental Composition of Biomass Pyrolysis Oils by NMR and Partial Least Squares Analysis
dataset
posted on 2015-12-21, 10:03 authored by Gary D. Strahan, Charles A. Mullen, Akwasi A. BoatengAs with many substances
derived from natural products, pyrolysis
bio-oils are complex chemical mixtures and are extremely challenging
to chemically characterize, requiring multiple separation and pretreatment
steps followed by several different analytical techniques that need
tedious adjustments and modifications when sample properties change.
In this study, we present a way to simplify this analysis by using 13C NMR to characterize such substances as a whole without
modification. Using partial least-squares (PLS) regression, we report
what we believe to be the first reported use of 13C NMR
to derive elemental composition information (mass fractions of C,
H, N, and O) as well as the enthalpy of combustion (higher heating
value), phenol and cresols concentrations, and the total acid number.
Several PLS models were created correlating these various properties
with the binned intensities of the 1H and 13C NMR spectra of 73 different samples consisting of pyrolysis bio-oils
from various biomass sources and treatment protocols as well as finished
fuels (gasoline, diesel, and biodiesel) and small molecule standards.
Two models based exclusively on 13C NMR data demonstrated
the best overall ability to predict these same properties for unknown
samples. The R2 and RMSE of the predicted values are discussed
in detail and are acceptable for many biofuel-related applications.
That such properties and compositional measurements may be extracted
from 13C NMR spectra is a direct result of the detailed
chemical structural information influencing the chemical shifts and
resonance patterns. Because these models were built using a wide range
of samples and conditions, they are expected to also be useful for
a wider range of applications.
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13 C NMR spectratreatment protocolspretreatment stepsSeveral PLS modelschemical mixturesR 2Squares AnalysisAsbinned intensitiesBiomass Pyrolysis Oilsresonance patternsElemental Compositionmolecule standardscomposition information13 C NMR datachemical shiftsbiomass sourcesRMSE13 C NMRsample properties changeacid number1 Hcresols concentrationsmass fractions
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