Studies on acute human infections using FTIR microspectroscopy and cluster analysis

A novel methodology for the diagnosis of acute infections using FTIR microspectroscopy (FTIR-MSP) data on blood components and cluster analysis is presented. Blood samples were collected from 11 patients suffering from various infections and 16 age-matched healthy human controls. Blood components such as white blood cells, red blood cells, and plasma were isolated using standard procedures and FTIR-MSP of these components was utilized. A cluster analysis of the FTIR spectra was performed. The spectra obtained from the three blood components of patients were different from those of controls. The FTIR spectra of white blood cells from patients suffering infections were significantly different from the controls. Cluster analyses of averaged FTIR-MSP spectra of white blood cells provided 100% classification between patients and healthy controls.     

基于主成分分析和聚类分析的野生战骨红外指纹图谱比较研究

利用傅里叶变换红外光谱仪检测不同产地战骨的红外光谱,并通过主成分分析模型,聚类分析以及主成分载荷因子等化学计量学方法,对不同产地样本进行鉴别,找出不同产地样本化学组成的差异.结果表明:(1)在主成分分析模型检测产地中广西平果县和扶绥县产地相距最近,在三维图上的距离也最近,广西天峨县与扶绥县和田阳县相距较远,在散点图上的...     

Feasibility of supercritical CO2 treatment for controlling biofouling in the reverse osmosis process

Physical cleaning and/or chemical cleaning have been generally used to control biofouling in the reverse osmosis (RO) process. However, conventional membrane cleaning methods to control biofouling are limited due to the generation of by-products and the potential for damage to the RO membranes. In this study, supercritical carbon dioxide (SC CO₂) treatment, an environmentally friendly technique, was introduced to control biofouling in the RO process. SC CO₂ (100 bar at 35°C) treatment was performed after biofouling was induced on a commercial RO membrane using Pseudomonas aeruginosa PA01 GFP as a model bacterial strain. P. aeruginosa PA01 GFP biofilm cells were reduced on the RO membrane by >8 log within 30 min, and the permeate flux was sufficiently recovered in a laboratory-scale RO membrane system without any significant damage to the RO membrane. These results suggest that SC CO₂ treatment is a promising alternative membrane cleaning technique for biofouling in the RO process.     

Membrane biofouling by chlorine resistant Bacillus spp.: effect of feedwater chlorination on bacteria and membrane biofouling

In this study, bacteria isolated from a lake were characterised for their chlorine resistivity and the effects of chlorination on growth, mortality, protein expression and attachment propensity towards membranes. Biofouling and membrane performance were analysed. All isolated chlorine resistant strains, characterised by 16s rRNA gene sequencing, belonged to the genus Bacillus. Chlorination caused limited effects on bacterial growth and mortality. B. safensis and B. lechinoformis suffered the maximum effects due to chlorination. Live-to-dead ratios immediately after chlorination were above 1.3, with some exceptions. The membrane pure water flux recovery was highly strain dependent. Irreversible membrane fouling was observed with B. aquimaris. Membrane flux decreased substantially during ultrafiltration of water containing chlorine resistant bacteria.     

Conformational studies of alanine-rich peptide using CD and FTIR spectroscopy.

The circular dichroism (CD) and Fourier transform infrared (FTIR) methods were applied to the conformational studies of alanine-rich peptide Ac-K-[A]11-KGGY-NH2 (where K is lysine, A is alanine, G is glycine and Y is tyrozyne) in water, methanol (MeOH) and trifluoroethanol (TFE). The analysis of CD-spectra of the peptide in water at different concentrations revealed that the secondary structure content depends on the peptide concentration and pH of the solution. The increase of the peptide concentration causes a decrease of alpha-helix content and, simultaneously, an increase of beta-sheet structure, while the unordered structure is the predominant one. Additional elements are discovered in MeOH and TFE but alpha-helix and beta-turns predominate. Moreover, in these solutions the percentage content of the secondary structure does not depend on the temperature. FTIR measurements, carried out at higher peptide concentration (about one order of magnitude) than these CD measurements mentioned above, revealed that in water solution the solid state beta-sheet, and aggregated structures, dominate. However, in TFE the most abundant are alpha-helix and beta-turns structures. The thioflavine T assay showed the tendency of the studied peptide for aggregate.     

FTIR analysis of cellulose treated with sodium hydroxide and carbon dioxide

Cellulose samples treated with sodium hydroxide (NaOH) and carbon dioxide in dimethylacetamide (DMAc) were analyzed by FTIR spectroscopy. Absorbance of hydrogen-bonded OH stretching was considerably decreased by the treatment of NaOH and carbon dioxide. The relative absorbance ratio (A(4000-2995)/A(993)) represented the decrease of absorbance as a criterion of hydrogen-bond intensity (HBI). The absorbance of the band at 1430cm(-1) due to a crystalline absorption was also decreased by NaOH treatment. The absorbance ratio of the bands at 1430 and 987-893cm(-1) (A(1430)/A(900)), adopted as crystallinity index (CI), was closely related to the portion of cellulose I structure. With the help of FTIR equipped with an on-line evacuation apparatus, broad OH bending due to bound water could be eliminated. FTIR spectra of the carbon dioxide-treated cellulose samples at 1700-1525cm(-1) were divided into some bands including 1663, 1635, 1616, and 1593cm(-1). The broad OH bending due to bound water at 1641-1645cm(-1) was resolved to two bands at 1663 and 1635cm(-1). As a trace of DMAc, the band at 1616cm(-1) is disappeared by washing for the cellulose treated with carbon dioxide (Cell 1-C and Cell 2/60-C). The decrease of HBI, the easy removal of DMAc, and the band at 1593cm(-1) supported the introduction of new chemical structure in cellulose. The bands shown at 1593 and 1470cm(-1) was assigned as hydrogen-bonded carbonyl stretching and O-C-O stretching of the carbonate ion.     

Rapid discrimination of commercial strawberry cultivars using Fourier transform infrared spectroscopy data combined by multivariate analysis

To determine whether pattern recognition based on metabolite fingerprinting for whole cell extracts can be used to discriminate cultivars metabolically, leaves and fruits of five commercial strawberry cultivars were subjected to Fourier transform infrared (FT-IR) spectroscopy. FT-IR spectral data from leaves were analyzed by principal component analysis (PCA) and Fisher’s linear discriminant function analysis. The dendrogram based on hierarchical clustering analysis of these spectral data separated the five commercial cultivars into two major groups with originality. The first group consisted of Korean cultivars including ‘Maehyang’, ‘Seolhyang’, and ‘Gumhyang’, whereas in the second group, ‘Ryukbo’ clustered with ‘Janghee’, both Japanese cultivars. The results from analysis of fruits were the same as of leaves. We therefore conclude that the hierarchical dendrogram based on PCA of FT-IR data from leaves represents the most probable chemotaxonomical relationship between cultivars, enabling discrimination of cultivars in a rapid and simple manner. The authors Suk Weon Kim and Sung Ran Min contributed equally to this work.     

Monitoring of a sequencing batch reactor using adaptive multiblock principal component analysis

Multiway principal component analysis (MPCA) for the analysis and monitoring of batch processes has recently been proposed. Although MPCA has found wide applications in batch process monitoring, it assumes that future batches behave in the same way as those used for model identification. In this study, a new monitoring algorithm, adaptive multiblock MPCA, is developed. The method overcomes the problem of changing process conditions by updating the covariance structure recursively. A historical set of operational data of a multiphase batch process was divided into local blocks in such a way that the variables from one phase of a batch run could be blocked in the corresponding blocks. This approach has significant benefits because the latent variable structure can change for each phase during the batch operation. The adaptive multiblock model also allows for easier fault detection and isolation by looking at the relationship between blocks and at smaller meaningful block models, and it therefore helps in the diagnosis of the disturbance. The proposed adaptive multiblock monitoring method is successfully applied to a sequencing batch reactor for biological wastewater treatment.     

Bismuth dimercaptopropanol (BisBAL) inhibits the expression of extracellular polysaccharides and proteins by Brevundimonas diminuta: implications for membrane microfiltration

A 2:1 molar ratio preparation of bismuth with a lipophilic dithiol (3-dimercapto-1-propanol, BAL) significantly reduced extracellular polymeric substances (EPS) expression by Brevundimonas diminuta in suspended cultures at levels just below the minimum inhibitory concentration (MIC). Total polysaccharides and proteins secreted by B. diminuta decreased by approximately 95% over a 5-day period when exposed to the bismuth-BAL chelate (BisBAL) at near MIC (12 microM). Fourier-transform infrared spectroscopy (FTIR) suggested that a possible mechanism of biofilm disruption by BisBAL is the inhibition of carbohydrate O-acetylation. FTIR also revealed extensive homology between EPS samples with and without BisBAL treatment, with proteins, polysaccharides, and peptides varying predominantly only in the amount expressed. EPS secretion decreased following BisBAL treatment as verified by atomic force microscopy and scanning electron microscopy. Without BisBAL treatment, a slime-like EPS matrix secreted by B. diminuta resulted in biofouling and inefficient hydrodynamic backwashing of microfiltration membranes.     

My remembrances of H.G. Khorana: exploring the mechanism of bacteriorhodopsin with site-directed mutagenesis and FTIR difference spectroscopy

H.G. Khorana’s seminal contributions to molecular biology are well-known. He also had a lesser known but still major influence on current application of advanced vibrational spectroscopic techniques such as FTIR difference spectroscopy to explore the mechanism of bacteriorhodopsin and other integral membrane proteins. In this review, I provide a personal perspective of my collaborative research and interactions with Gobind, from 1982 to 1995 when our groups published over 25 papers together which resulted in an early picture of key features of the bacteriorhodopsin proton pump mechanism. Much of this early work served as a blueprint for subsequent advances based on combining protein bioengineering and vibrational spectroscopic techniques to study integral membrane proteins.     

Direct classification of related species of fungal endophytes (Epichloë spp.) using visible and near-infrared spectroscopy and multivariate analysis

The aim of this work was to investigate the potential of visible and near-infrared (Vis-NIR) reflectance spectroscopy for the classification of three morphologically similar species of fungal endophytes of grasses. Vis-NIR spectra (400–2498 nm) from 34 isolates of Epichloë sylvatica , 32 of Epichloë typhina and 38 of Epichloë festucae were recorded directly from fresh mycelium growing in potato dextrose agar plates. Multivariate procedures applied to the spectral data were discriminant modified partial least squares regression, soft independent modelling of class analogy and discriminant partial least squares regressions (PLS1, PLS2). Several types of data pretreatments were tested to develop the classification models. The best predictive models were achieved with PLS2 analysis; with this method, 90% of E. typhina and 100% of E. festucae and E. sylvatica external validation samples were successfully classified. These results show the potential of Vis-NIR spectroscopy combined with multivariate analysis as a rapid method for classifying morphologically similar species of filamentous fungi.     

FTIR spectroscopy and scanning electron microscopic analysis of pretreated biosorbent to observe the effect on Cr (VI) remediation

Various chemical and physical treatments have been applied to indigenously isolated cyanobacterial strain, Lyngbya putealis HH-15, to observe the effect on chromium removal capacity. Pretreatment with hydrochloric acid (99.1%) and nitric acid (98.5%) resulted in enhanced chromium removal as compared to untreated control biosorbent (98.1%). Pretreatment with acetic acid (97.9%), methanol (97.0%), calcium chloride (96.0%), hot water (95.2%), and sodium hydroxide (93.9%) did not improve the chromium removal capacity of biosorbent. Fourier transform infrared spectrometry (FTIR) and scanning electron microscopy (SEM) analysis identified changes in biomass functionality and availability after physical and chemical modification—the results of which were in agreement with metal removal studies. In conclusion, this acid-treated biosorbent represents a suitable candidate to replace conventional removal technologies for metal-bearing wastewaters.     

FTIR spectroscopy for the detection and evaluation of live attenuated viruses in freeze dried vaccine formulations

This article examines the applicability of Fourier Transform Infrared (FTIR) spectroscopy to detect the applied virus medium volume (i.e., during sample filling), to evaluate the virus state and to distinguish between different vaccine doses in a freeze dried live, attenuated vaccine formulation. Therefore, different formulations were freeze dried after preparing them with different virus medium volumes (i.e., 30, 100, and 400 µl) or after applying different pre‐freeze‐drying sample treatments (resulting in different virus states); i.e., (i) as done for the commercial formulation; (ii) samples without virus medium (placebo); (iii) samples with virus medium but free from antigen; (iv) concentrated samples obtained via a centrifugal filter device; and (v) samples stressed by 96h exposure to room temperature; or by using different doses (placebo, 25‐dose vials, 50‐dose‐vials and 125‐dose vials). Each freeze‐dried product was measured directly after freeze‐drying with FTIR spectroscopy. The collected spectra were analyzed using principal component analysis (PCA) and evaluated at three spectral regions, which might provide information on the coated proteins of freeze dried live, attenuated viruses: (i) 1700–1600 cm^?1 (amide I band), 1600–1500 cm^?1 (amide II band) and 1200–1350 cm^?1 (amide III band). The latter spectral band does not overlap with water signals and is hence not influenced by residual moisture in the samples. It was proven that FTIR could distinguish between the freeze‐dried samples prepared using different virus medium volumes, containing different doses and using different pre‐freeze‐drying sample treatments in the amide III region. © 2015 American Institute of Chemical Engineers Biotechnol. Prog., 31:1107–1118, 2015     

Evaluation of the biological stability of waste during landfill stabilization by thermogravimetric analysis and Fourier transform infrared spectroscopy

This study seeks to assess the biological stability of landfilled municipal solid waste (MSW) based on the changes in organic matter, as revealed by thermogravimetric analysis and Fourier transform infrared (FTIR) spectroscopy. Derivate thermogravimetry profiles (DTG) showed a reduction in peak intensity at 200-350 °C (DTG2), while an increase in peak intensity and a shift towards higher temperature at 400-600 °C (DTG3). The decrease in the peak intensity of the aliphatic methylene at 2920 and 2850 cm(-1), and the increase of aromatic substances and polysaccharide at 1640 cm(-1) in the FTIR spectra also confirm the changes. Well-fitted correlations of the peak intensity ratio (2920/1640) and peak area ratio (DTG2/DTG3) to C/N ratio were also established, confirming that the 2920/1640 and the DTG2/DTG3 ratios can be considered as reliable parameters for tracking the biological stability of MSW during landfill stabilization.     

红外光谱结合多元统计方法的不同产地红根草红外指纹图谱比较研究

红根草为唇形科鼠尾带根全草植物,是著名的广西道地药材和常用中药,对白血病细胞有很强的抑制作用,同时具有较强的抗菌活性和抗癌作用,主治菌莉、腹泻、肠炎、肺炎、急性咽喉炎、扁桃体炎、感冒等症。为快速鉴别和评价不同产地中药红根草主要化学成分的差异,该研究利用红外光谱对不同产地红根草进行检测,并结合主成分分析和聚类分析及载荷因子等方法对不同产地样本进行鉴别。结果表明：(1)在1800~600 cm-1范围内,不同产地红根草根系在1727、1635、1551、1513、1442、1373、1255、1154、1036、795、776、690 cm-1等处均有较强的振动吸收,表明不同产地红根草主要化学组分构成比较相似。(2)红外指纹图谱结合主成分和聚类分析结果表明,不同产地红根草化学成分的差异与地理位置有明显对应性,产地相近的地区红根草化学成分的较似,产地较远的区域红根草化学成分差异较大,但两种方法检测结果均有自己的特征。(3)通过PCA载荷因子分析,可以得出比原始图谱更多的化学成分信息,对主成分聚类贡献较大的吸收峰主要表现在1670、1630、1616、1579、1473、1411、1159、1129、1082、1042、1000、972、946、913、891、806 cm-1附近,进一步揭示出不同产地红根草化学成分差异主要是红根草内酯和甾醇类成分,以及主要有效成分红根草邻醌和丹参酮类成分的差异。该研究结果为红根草的引种栽培及良种选育研究提供了参考。     

Membrane curvature and surface area per lipid affect the conformation and oligomeric state of HIV-1 fusion peptide: A combined FTIR and MD simulation study

Fourier-transformed infrared spectroscopy (FTIR) and molecular dynamics (MD) simulation results are presented to support our hypothesis that the conformation and the oligomeric state of the HIV-1 gp41 fusion domain or fusion peptide (gp41-FP) are determined by the membrane surface area per lipid (APL), which is affected by the membrane curvature. FTIR of the gp41-FP in the Aerosol-OT (AOT) reversed micellar system showed that as APL decreases from ∼ 50 to 35 Å² by varying the AOT/water ratio, the FP changes from the monomeric α-helical to the oligomeric β-sheet structure. MD simulations in POPE lipid bilayer systems showed that as the APL decreases by applying a negative surface tension, helical monomers start to unfold into turn-like structures. Furthermore, an increase in the applied lateral pressure during nonequilibrium MD simulations favored the formation of β-sheet structure. These results provide better insight into the relationship between the structures of the gp41-FP and the membrane, which is essential in understanding the membrane fusion process. The implication of the results of this work on what is the fusogenic structure of the HIV-1 FP is discussed.     

红外光谱技术在生物过程监测中的应用

在线监测化学组分的浓度对许多生物过程都是十分必要的。然而,探头需耐高温灭菌的要求和生物体系自身的复杂性给许多分析技术的在线监测带来了困难。近几年,随仪器和数据处理技术的迅速发展,应用红外光谱技术对生物过程的原位或在线监测日益广泛。本文对红外过程分析技术进行了较全面的综述,介绍了红外分析的原理、进展及在生物过程监测中的应用。     

Assessment of biotransformation of organic matter during co-composting of sewage sludge-lignocelullosic waste by chemical,FTIR analyses,and phytotoxicity tests

The co-composting of activated sludge and lignocellulosic waste (palm tree waste) was monitored to study the evolution of two mixtures, referred to as A (2/3 palm waste + 1/3 sludge) and B (1/2 palm waste + 1/2 sludge) for 6 mo. The biotransformation during the co-composting process was evaluated by physicochemical and spectroscopy analyses. The final composts exhibited a higher degree of decomposition than the controls as shown by a decrease of C/N and ${\text{NH}}_4^{+}/{\text{NO}}_3^{-}$ ratios, and a 43% decrease in total lipid content. The decrease of aliphatic absorbance bands at 2964, 2922, and 2850 cm-1 and the increase of structure aromatic absorbance bands at 1514, 1426, and 1386 cm-1 reflect the progress of the humification process, which judging by the increase in the humification index, is about 60%. This efficiency of co-composting in reducing phytotoxicity was confirmed by the germination index, which reached over 90%, and by metallic trace element concentration.     

Assessment of NIR spectroscopy for nondestructive analysis of physical and chemical attributes of sulfamethazine bolus dosage forms

The goal of this study was to assess the utility of near infrared (NIR) spectroscopy for the determination of content uniformity, tablet crushing strength (tablet hardness), and dissolution rate in sulfamethazine veterinary bolus dosage forms. A formulation containing sulfamethazine, corn starch, and magnesium stearate was employed. The formulations were wet granulated with a 10% (wt/vol) starch paste in a high shear granulator and dried at 60°C in a convection tray dryer. The tablets were compressed on a Stokes B2 rotary tablet press running at 30 rpm. Each sample was scanned in reflectance mode in the wavelengths of the NIR region. Principal component analysis (PCA) of the NIR tablet spectra and the neat raw materials indicated that the scores of the first 2 principal components were highly correlated with the chemical and physical attributes. Based on the PCA model, the significant wavelengths for sulfamethazine are 1514, (1660–1694), 2000, 2050, 2150, 2175, 2225, and 2275 nm; for corn starch are 1974, 2100, and 2325 nm; and for magnesium stearate are 2325 and 2375 nm. In addition, the loadings show large negative peaks around the water band regions (≈1420 and 1940 nm), indicating that the partial least squares (PLS) models could be affected by product water content. A simple linear regression model was able to predict content uniformity with a correlation coefficient of 0.986 at 1656 nm; the use of a PLS regression model, with 3 factors, had anr ² of 0.9496 and a sandard error of calibration of 0.0316. The PLS validation set had anr ² of 0.9662 and a standard error of 0.0354. PLS calibration models, based on tablet absorbance data, could successfully predict tablet crushing strength and dissolution in spite of varying active pharmaceutical ingredient (API) levels. Prediction plots based on these PLS models yielded correlation coefficients of 0.84 and 0.92 on independent validation sets for crushing strength and Q₁₂₀ (percentage dissolved in 120 minutes), respectively. Published: September 20, 2005 The opinions expressed in this paper are of the authors' personal views. They do not necessarily reflect the views or policies of the FDA.