近红外光谱法预测烟草的pH值

用近红外(NIR)光谱技术直接扫描烟叶粉末,通过一阶导数+附加散射校正和偏最小二乘法(PLS)的处理,建立了预测烟草pH值的数学模型。该模型的内部验证决定系数(r~2)为0.8333,预测标准差(RMSECV)为0.0603;外部验证决定系数(r~2)为0.804,预测标准差(RMSEP)为0.0926;PLS模型的因子数为7。通过配对-t检验,该方法与标准方法测定的结果无显著性差异。该方法精密度高,可用于烟草pH值的快速预测,为烟草行业节省大量资金和显著提高工作效率。     

基于FastICA和神经网络的红酒主要品质参数红外检测

为实现红酒中酒精含量、pH值以及残糖量的快速检测,对44个红酒样品的红外光谱数据进行了分析.使用快速独立分量分析(FastICA)算法对光谱数据矩阵进行分解,得到独立成分和相应的混合系数矩阵,再利用误差反向传播算法(back-propagation,BP)构造了三层的神经网络结构,建立了ICA-NNR模型.利用此模型对红酒样品的酒精含量、pH值以及残糖量进行预测,根据预测相关系数(r)和预测标准偏差(RMSEP)来评价预测模型的性能,结果表明该模型对红酒酒精含量、pH值以及残糖最测定的相关系数r分别为0.953,0.983和0.994,RMSEP分别为0.161,0.017,0.181.此外,预测样品集中的22个样品ICA-NNR模型预测值与参考值相比,酒精含量、pH值以及残糖量的最大相对偏差均小于4%.这为进一步开发红酒成分红外在线分析仪奠定了基础.     

高光谱成像技术结合化学计量学可视化花生中蛋白质含量分布

花生中蛋白质含量与分布能够显著影响花生制品品质。利用高光谱图像结合化学计量学研究可视化花生中蛋白质含量分布的可行性。从校正后的花生图像的感兴趣区域(region of interest,ROI)中提取光谱信息,通过传统化学方法测定蛋白质含量。比对了不同光谱预处理和回归算法,以二阶导数(the second derivative,2nd-der)为最佳的光谱预处理方法,偏最小二乘法(partial least squares,PLS)为最佳的回归算法。基于预处理后的光谱和花生蛋白质的化学值,建立全波长PLS模型,全波长模型具有良好的性能(校正集相关系数为0.91,校正集标准偏差0.86;预测集相关系数为0.86,预测集标准偏差为0.69)。利用回归系数法(regression coefficient,RC)从全波长模型中选择14个特征波长,建立2nd-der-RC-PLS特征波长模型,模型性能(校正集相关系数为0.86,校正集标准偏差1.03;预测集相关系数为0.80,预测集标准偏差为0.77)与全波长模型相当。采用2nd-der-RC-PLS算法将花生高光谱图像转变成蛋白质含量分布图。成对t检验判断凯氏定氮法与高光谱法无显著性差异。结果表明结合化学计量学的高光谱成像技术为测定花生中蛋白质含量分布提供了一种高效非破坏性方法。     

近红外光谱结合共识模型快速检测果酒的总酚含量

果酒发酵中的多酚是引起果酒口感、颜色变化的重要因素。为保证果酒品质,有必要开发一种快速监测发酵过程中多酚含量变化的技术。收集不同批次成熟期的蓝莓、桑葚为原料,分别碾压成汁,同时按比例混合二者,于小型发酵罐进行发酵。通过离线收集不同发酵时段的发酵液于离心管,高速离心后取上清液置于棕色瓶保存,共计得到48个果酒发酵样本。将上清液置于三个平行样比色皿,以傅里叶快速变换近红外光谱仪(FT-NIR)采集其透射光谱,取平均值作为该样本的光谱信号。然后将棕色瓶内的发酵液以国标法(即以标准液的吸光度值制定标准曲线)测定各样品的总酚含量,以duplex法计算样本光谱之间的距离且按2∶1的比例划分为训练集和预测集。采用间隔偏最小二乘法(iPLS)将训练集样本的透射光谱与总酚含量之间构建定量模型,间隔数从2依次变化到60个。该研究创新之处是使用共识方法融合多个已构建好的iPLS成员模型,按一定的共识规则分配权系数。通过各成员模型交互验证的残差及其残差之间的相关性来优化各成员模型的线性组合,以拉格朗日乘数法求解各成员模型的权系数,使间隔偏最小二乘-共识模型(consensual iPLS,CiPLS)的交互验证均方根误差最小。相比于全局PLS模型、划分不同间隔数量时的iPLS模型,CiPLS均具有较小的预测误差。当划分39个间隔时由三个iPLS成员模型(即14th,16th,18th)组成的共识模型误差最小为124.2,交互验证相关系数为0.944,对预测集样本的预测均方根误差为163.4,预测相关系数为0.931,预测性能均优于PLS和iPLS模型。另外,作为对比选用连续投影算法与无信息变量剔除法来优化光谱模型,其预测性能均不及本文提出的共识模型。分析各iPLS模型预测残差之间的相关性,发现共识模型主要是融合那些具有较高预测性能且模型间较低相关性的成员模型。结果表明,光谱分析结合共识方法可提高回归模型的预测精度、减少建模所需变量数,能够用于果酒总酚含量的离线快速检测。     

赤霞珠酿酒葡萄总酚含量的近红外光谱定量分析

酿酒葡萄中的总酚含量是影响葡萄品质的重要指标,也是影响葡萄酒质量的关键因素。为了快速准确地检测赤霞珠葡萄的总酚含量,利用近红外光谱技术结合GA-ELM预测模型对赤霞珠葡萄总酚含量进行预测研究。试验采用5个收获期（每期采集40串,每串取10个）的赤霞珠葡萄,采集200组葡萄的12 500~4 000 cm-1波段范围内的近红外光谱。基于福林酚比色法原理对赤霞珠葡萄的总酚含量进行测定,使用SPXY算法将样品按照3∶1比例分为校正集和预测集,共计150个校正集和50个预测集。分别采用多元散射（MSC）、标准正态变换（SNV）、数据中心化（MC）、移动窗口平滑（MA）和一阶导数+SG方法对原始光谱进行预处理,优选出最佳的预处理方法为MSC。并进一步采用竞争性自适应重加权算法（CARS）、遗传算法（GA）、联合区间偏最小二乘算法（si-PLS）和连续投影算法（SPA）分别对光谱波段进行提取,经对比分析发现CARS提取的69个特征波长数据能有效提高模型的稳定性和预测结果。在MSC预处理和特征波长提取的基础上,引入极限学习机（ELM）算法,建立赤霞珠葡萄总酚含量的预测模型,在总酚含量预测过程中,采用遗传算法（GA）对ELM模型进行优化,并探究了不同的激活函数和隐含层神经元个数对GA-ELM模型预测能力的影响,确定最优的激活函数为Sigmoidal,最优的神经元个数为50个。最后,将ELM和GA-ELM模型的预测能力进行对比,结果显示GA-ELM模型的预测能力高于ELM模型的预测能力,其中MSC+CARS+GA-ELM模型预测能力最好,校正相关系数（R_c）为0.901 7,预测相关系数（R_p）为0.901 3,校正均方根误差（RMSEC）为2.112 4,预测均方根误差（RMSEP）为1.686 8,剩余预测偏差（RPD）为2.308 0。研究结果表明：利用近红外光谱技术结合变量优选建立的GA-ELM模型可实现对赤霞珠葡萄的总酚含量的预测,为赤霞珠葡萄品质的检测奠定了理论基础。     

双亲金属卟啉在SDS胶束中的光谱性质及动力学研究

5,10,15-3(4-羟基酚基)-20-(4-十六烷氧基酚基)卟啉锌(P1Zn)增溶于SDS胶束中,用敏感于微环境变化的紫外-可见光谱,研究了P1Zn在pH正向滴定和逆向滴定过程中Sorer带和Q带的变化与体相pH值的依赖关系。随着pH值由中性变化到强酸性,P1Zn中的锌原子被氢原子取代生成P1,而pH值由强酸性变化到中性,P1中的氢原子并未被锌原子取代生成P1Zn。在中性条件下P1与Zn(Ⅱ)的动力学表明,在pH值变化过程中,其增溶位置可能发生了变化,初步分析了双亲卟啉的结构对于增溶位置的影响。     

FT-NIR光谱法测定烟草中绿原酸、芸香苷、莨菪亭及总多酚含量

研究应用傅里叶变换近红外光谱法快速测定烟草中绿原酸、芸香苷、莨菪亭及总多酚含量的可行性。使用偏最小二乘法(PLS)为建模方法,选择7 500～4 000cm-1谱段,采用二阶导数和Norris滤波法进行光谱预处理,建立了烟草中绿原酸、芸香苷、莨菪亭及总多酚的近红外预测模型。组分最佳PLS预测模型的相关系数r分别为0.976 6,0.941 9,0.957 1和0.966 6,SEP均小于1.2倍的SEC,验证集样本的标准偏差(SD)/SEP均大于2。交叉检验的均方差(RMSECV)分别为1.938 9,1.046 2,0.047 9和2.745 2。实验验证了模型偏差的显著性,将近红外光谱技术与常规标准检测方法相比较。结果表明:两种方法测得值在显著水平0.05时,不存在显著性差异,近红外光谱技术可以准确地定量分析烟草中绿原酸、芸香苷、莨菪亭及总多酚。     

PCA-SVR联用算法在近红外光谱分析烟草成分中的应用

由50份烟草样品的近红外漫反射光谱组成的光谱矩阵经过主成分分析降维,采用基于支持向量机回归(SVR)算法,以常规化学分析方法测定的总糖、还原糖、总氮、烟碱的含量为参考值,建立了烟草中主要成分近红外光谱定量分析定标模型,并采用留一法交叉验证(LOOCV)对模型进行验证.以内部交叉验证预测的RMSE值为判据,从核函数类型、惩罚因子C和不敏感函数ε取值等方面对定标模型进行优化,获得不同成分定标模型的优化参数.烟草总糖、还原糖、总氮、烟碱优化定标模型的RMSE值分别为1.581,1.412,0.117和0.313.同时建立了烟草以上成分的偏最小二乘回归(PLS)、多元线性回归(MLR)以及误差反向传播人工神经网络(BP-ANN)定标模型,通过内部交叉验证的RMSE值与SVR定标模型进行比较,结果表明SVR模型具有更好的预测效果.     

联合区间高斯过程的近红外光谱波长选择方法及应用

针对近红外光谱应用,提出了一种基于高斯过程(GP)模型的波长选择算法,即联合区间高斯过程(synergy interval gaussian process,siGP)算法。首先将全光谱区域划分为一系列无重复且间距相等的区间,再选取最优的若干个区间联合建立GP模型,由于GP模型具有非线性处理能力,因此该方法可以减少非线性的影响。以红曲菌固态发酵过程中过程参数水分含量和pH值的检测为例,新算法对水分含量、pH值的预测集相关系数(rp)分别为0.956 4和0.977 3,预测均方根误差(RMSEP)分别为0.012 7和0.161 0,参与建模的数据点由全谱的1 500个分别减少到225个、375个,在对独立样本的预测上,表现出较好的精度。与传统联合区间偏最小二乘(siPIS)波长选择算法对比,siGP算法预测效果更好:对水分含量和pH值,r_p在GP模型预测时提高了3.37%和3.51%,RMSEP在GP模型预测时提高了29.4%和34.8%。表明siGP结合GP模型能够有效选择波长区间以及提高近红外模型的准确性,对进一步实现近红外光谱技术在线检测具有参考价值。     

虫草氨基酸的人工神经网络-近红外光谱快速测定方法

提出了用近红外漫反射光谱技术快速检测发酵冬虫夏草中氨基酸含量的新方法。采用比色法测定虫草菌粉中氨基酸含量。用BP神经网络建立了近红外光谱数据与氨基酸、精氨酸和总氨酸含量间的定量关联模型。通过比较不同的光谱预处理方法及光谱范围 ,得到最优模型 ,即在 75 0 1 7～ 6 0 97 8,5 4 5 3 7～ 42 4 6 5cm- 1 区域内 ,近红外光谱的一阶微分光谱与其氨基酸含量之间建立模型。甘氨酸、精氨酸和总氨基酸的预测标准偏差分别为 0 0 8,0 0 7和 0 36 ,均优于主成分回归 (PCR)和偏最小二乘回归 (PLS)等线性模型的处理结果。结果表明 ,该方法是一种有效实用的非线性校正方法。为近红外光谱快速测定中药组分含量提供了一条新途径     

超高压处理的草莓果肉饮料在贮藏过程中的品质变化

 采用超高压处理（压力600 MPa、保压时间4 min）方法,实验研究了在4 ℃下储藏7个月时草莓果肉饮料的微生物及主要品质的变化。结果表明：草莓果肉饮料在7个月贮藏期内没有细菌、霉菌或酵母检出,仅从微生物角度看,超高压处理有效地延长了货架期;贮藏过程中草莓果肉饮料中的颜色逐渐变暗,可溶性固形物、pH值、可滴定酸有波动,但变化不显著（P>0.05）,总酚、维生素C及花青素含量均逐渐减少,·DPPH（1,1-二苯基-2-三硝基苯肼）自由基清除能力及铁离子还原能力逐渐减弱;贮藏过程中草莓果肉饮料挥发性香气成分的种类和含量均发生明显变化,其中酯类成分显著降低,芳樟醇和反式-橙花叔醇随储藏时间的延长而显著增加。     

High pressure and thermal pasteurization effects on sweet cherry juice microbiological stability and physicochemical properties

This study evaluated high pressure processing (P1 – 400?MPa/5?min; P2 – 550?MPa/2?min) and thermal pasteurization (TP – 70°C/30?s) effects on sweet cherry juice's microbiological and physicochemical parameters, during four weeks of refrigerated storage. All treatments reduced the microbiological load to undetectable levels not affecting total soluble solids and titratable acidity. The pH increased with all treatments, however, it decreased during storage. Phenols were differently affected: TP increased them by 6%, P1 had no effect while P2 decreased them by 11%. During storage, phenols in control and TP samples decreased by 26% and 20%, P1 samples decreased them by 11% whereas P2 showed no variation. TP had no effect on anthocyanins, while pressure treatments increased them by 8%. Anthocyanins decreased during storage, particularly in the control and P1 (decreasing 41%). All treatments had no effect on antioxidant activity until the 14th day, thereafter high pressure processing samples showed the highest antioxidant activity.     

Drying characteristics and quality attributes of apple slices dried by a non-thermal ultrasonic contact drying method

Drying is one of the most prevalent methods to reduce water activity and preserve foods. However, it is also the most energy-intensive food processing unit operation. Although a number of drying methods have been proposed and tested for the purpose of achieving a time- and energy-efficient drying process, almost all current drying methods still rely on thermal energy to remove moisture from the product. In this study, a novel use of power ultrasound was explored for drying of apple slices without the application of heat. The non-thermal ultrasound contact drying (US-CD) was performed in the presence of an air stream (26–40 °C) flowing over product surface to remove mist or vapor produced by the ultrasound treatment. The effects of the non-thermal US-CD, hot-air drying (HAD), and freeze drying (FD) on the changes in rehydration ratio, pH, titratable acidity, water activity, color, glass transition temperature, texture, antioxidant capacity, total phenols, and microstructures of the samples were evaluated. The moisture content of the apple slices reached below 5% (w.b.) after 75–80 min of US-CD, which was about 45% less than that of the HAD method. The antioxidant capacity and total phenol contents of the US-CD samples were significantly higher than that of the AD samples. The non-thermal ultrasonic contact drying is a promising method which has the potential to significantly reduce drying time and improve product quality.     

Sonication improves kasturi lime (Citrus microcarpa) juice quality

Freshly squeezed kasturi lime fruit juice was sonicated (for 0, 30 and 60min at 20°C, 25kHz frequency) to evaluate its impact on selected physico-chemical and antioxidant properties, such as pH, °Brix, titratable acidity, Hunter color values (L(?), a(?), b(?)), ascorbic acid, DPPH radical scavenging activity, total phenolics, antioxidant capacity, flavonoids and flavonols. Additionally, the effect of sonication treatments on the microbial load (TPC, yeast and mold) were also evaluated. Sonication of juice samples for 60min showed enhancement in most of the bioactive compounds compared to samples treated for 30min and control samples (untreated). Significant reductions in the microbial load corresponding to sonication time were also recorded. Results of the present study indicate that sonication may be employed as a suitable technique for kasturi lime juice processing, where antioxidant and other bioactive compound retention or enhancement is desired, along with the achievement of safety and quality standards.     

Effect of ultrasound on different quality parameters of apple juice

Fresh apple juice treated with ultrasound (for 0, 30, 60 and 90 min, at 20 °C, 25 kHz frequency) was evaluated for different physico-chemical, Hunter color values, cloud value, antioxidant capacity, scavenging activity on 2,2-diphenyl-1-picrylhydrazyl (DPPH) free radical, ascorbic acid, total phenolics, flavonoids, flavonols and microbial characteristics. No significant effect of sonication was observed on pH, total soluble solids (°Brix) and titratable acidity of apple juice. Sonication significantly improved ascorbic acid, cloud value, phenolic compounds, antioxidant capacity, DPPH free radical scavenging activity and differences in Hunter color values. Moreover, significant reduction in microbial population was observed. Findings of the present study suggested that sonication treatment could improve the quality of apple juice. It may successfully be employed for the processing of apple juice with improved quality and safety from consumer’s health point of view.     

SPME/GC/MS分析荷花玉兰挥发性成分

利用固相微萃取/气相色谱/质谱(SPME/GC/MS)联用技术对荷花玉兰挥发性成分进行研究。共鉴定出48个化学成分,占挥发性总成分的85.76%。荷花玉兰主要挥发性化学成分是反式-香叶醇(38.11%),苯甲醇(4.99%),3,7-二甲基-1,6-辛二烯-3-醇(4.33%),松香芹酮(3.24%)等。     

Protonic acidity scales in the system n-butyl alcohol — water

The scales of acidity are developed by providing a set of standard buffer solutions in different mixtures of normal butyl alcohol with water outside the region of stratification. The acidity values are estimated by the US NBS method in cells without liquid junction. The glass electrode is used as an indicator electrode within a wide range of pH. The method allows the acquisition of the values brought closest to a theoretical measure of acidity: paH+* = − log aH+* (where aH+* is the proton activity standardized to infinite dilution in the corresponding solvent). In 100% butanol the method is modified by taking into account the electrolyte's incomplete dissociation as well as by using equilibrium constants of processes occurring in complex buffer systems.

Protolytic equilibria of a series of indicators (sulfonphthalein and xanthene dyes) are investigated spectrophotometrically in butanol within a wide acidity range.     

Influence of high pressure on some biochemical properties of kefir microflora (effect of HPP on kefir microflora)

The effect of high pressure on some biochemical properties of lactic acid bacteria present in kefir was investigated. Three strains of lactococci and three strains of lactobacilli, isolated from lyophilised kefir culture, were activated in milk and subjected, at room temperature, to pressurisation at 500 MPa, for 15 minutes. Both in the unpressurised and pressurised culture the following factors were determined: survivability of microorganisms, aroma-producing activity, acidity, ability to ferment lactose and antibacterial activity. As a result of pressurisation, the initial number of bacteria decreased by ca. 2-4 order of magnitude in the case of lactococci and by ca. 5-6 order of magnitude in case of lactobacilli. After pressurisation, decrease in ability of bacteria to produce aroma was observed. Following pressurisation, an increase of acidity (pH) and slight decrease of titratable acidity (°SH) in the cultures was observed. As compared to lactococci, acidity of lactobacilli culture was reduced to a bigger extent. Pressurisation did not effect the capability of lactococci to utilise lactose. In case of lactobacilli it was partly inhibited for the first 24 hours after processing. As a consequence of pressurisation, the studied microorganisms lost their antibacterial activity.     

印迹壳聚糖/凹土分离富集-火焰原子吸收光谱法测定中药中的痕量铅

建立了用离子印迹壳聚糖/凹凸棒石(MICA)分离富集-火焰原子吸收光谱法(FAAS)测定中药中痕量铅的新方法.在动态吸附条件下,系统地研究了溶液pH值、流速、洗脱条件和干扰离子对痕量铅分离富集的影响;在pH 4.5,上样流速为0.60mL/min的条件下,铅能被MICA定量富集;吸附的铅可用1.0mol/L HCl-0...