Simultaneous monitoring of epoxy value, hydroxyl value, and polymeric hydroxyl value during the ring opening of epoxidized soybean oils based on low-field nuclear magnetic resonance coupled with chemometrics

IF 1.9 4区 农林科学 Q3 CHEMISTRY, APPLIED
Fengdan Yan, Wenlong Li, Zihan Ye, Dan Peng, Yanlan Bi, Jun Li
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Abstract

Low-field nuclear magnetic resonance technique combined with chemometrics was employed to establish the quantitative models for rapidly monitoring the changes of indicators (hydroxyl value (OHV), epoxy value (EV), polymeric hydroxyl value (POHV, reflecting the degree of polyetherification)) during the ring opening of epoxidized soybean oils. Comprehensively considering the variations of peak retention times and peak areas of LF-NMR spectra, OHVs of vegetable oils-based polyols were divided into low OHV (LOHV, 1.7–91.9 mg KOH/g) group and high OHV (HOHV, 94.1–229.4 mg KOH/g) group. In both LOHV and HOHV groups, OHV presented good linearity with T2w, S23, and STotal of relaxation property with correlation coefficient of >0.90. EV and POHV also presented good linearity with relaxation property in both LOHV and HOHV groups. In LOHV group, data segment 1–1000 ms was taken with Deresolve, no preprocessing, and Deresolve as preprocessing methods for OHV, EV, and POHV, respectively, and partial least square (PLS) as the modeling method for all the three indicators, where RMSEPs of OHV, EV, and POHV models were 4.282, 0.114, and 4.061, respectively. In HOHV group, data segment 1–1000 ms was taken with no preprocessing as the preprocessing method and PLS as the modeling method for all the three indicators, where RMSEPs of OHV, EV, and POHV models were 3.117, 0.088, and 4.964, respectively. The established method will benefit polyol industry to online adjust the production parameters according to the monitoring results and achieve high-quality of vegetable oils-based polyols.

Abstract Image

基于低场核磁共振耦合化学计量学同时监测环氧化大豆油开环过程中环氧值、羟基值和聚合羟基值
采用低场核磁共振技术结合化学计量学,建立了快速监测环氧化大豆油开环过程中羟基值(OHV)、环氧值(EV)、聚合羟基值(POHV,反映聚醚化程度)变化的定量模型。综合考虑低频核磁共振波谱峰保留时间和峰面积的变化,将植物油基多元醇的OHV分为低OHV组(LOHV, 1.7 ~ 91.9 mg KOH/g)和高OHV组(HOHV, 94.1 ~ 229.4 mg KOH/g)。在LOHV组和HOHV组中,OHV与松弛性能的T2w、S23和STotal呈良好的线性关系,相关系数为>;0.90。在LOHV组和HOHV组中,EV和POHV也表现出良好的线性和弛豫特性。LOHV组选取1-1000 ms数据段,分别采用deressolve、未预处理和deressolve预处理方法对OHV、EV和POHV进行预处理,并采用偏最小二乘(PLS)建模方法对三个指标进行建模,其中OHV、EV和POHV模型的rmsep分别为4.282、0.114和4.061。HOHV组采用1-1000 ms数据段,预处理方法为未经预处理,对3个指标均采用PLS建模方法,其中OHV、EV和POHV模型的rmsep分别为3.117、0.088和4.964。建立的方法有利于多元醇行业根据监测结果在线调整生产参数,实现植物油基多元醇的高质量生产。
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来源期刊
CiteScore
4.10
自引率
5.00%
发文量
95
审稿时长
2.4 months
期刊介绍: The Journal of the American Oil Chemists’ Society (JAOCS) is an international peer-reviewed journal that publishes significant original scientific research and technological advances on fats, oils, oilseed proteins, and related materials through original research articles, invited reviews, short communications, and letters to the editor. We seek to publish reports that will significantly advance scientific understanding through hypothesis driven research, innovations, and important new information pertaining to analysis, properties, processing, products, and applications of these food and industrial resources. Breakthroughs in food science and technology, biotechnology (including genomics, biomechanisms, biocatalysis and bioprocessing), and industrial products and applications are particularly appropriate. JAOCS also considers reports on the lipid composition of new, unique, and traditional sources of lipids that definitively address a research hypothesis and advances scientific understanding. However, the genus and species of the source must be verified by appropriate means of classification. In addition, the GPS location of the harvested materials and seed or vegetative samples should be deposited in an accredited germplasm repository. Compositional data suitable for Original Research Articles must embody replicated estimate of tissue constituents, such as oil, protein, carbohydrate, fatty acid, phospholipid, tocopherol, sterol, and carotenoid compositions. Other components unique to the specific plant or animal source may be reported. Furthermore, lipid composition papers should incorporate elements of year­to­year, environmental, and/ or cultivar variations through use of appropriate statistical analyses.
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