Prevalence and Antimicrobial Characteristics of Escherichia coli in Selected Vegetables and Herbs in Bangkok, Thailand.

Raw vegetables and herbs are exposure sources of foodborne pathogens. This study examined the prevalence and antimicrobial resistance of Escherichia coli in five types of fresh vegetables and herbs: spearmint (Mentha spicata), leaf lettuce (Lactuca sativa var. crispa), coriander (Coriandrum sativum), Chinese cabbage (Brassica rapa subsp. pekinensis), and cucumber (Cucumis sativus). Produce samples (n = 300) were acquired from local open markets and supermarkets in Bangkok, Thailand. Each produce sample was preenriched in buffered peptone water and then enriched in E. coli broth. A loopful of the second enrichment was transferred onto selective media for subsequent confirmation and biochemical tests. The Kirby-Bauer disk diffusion test was employed to assess E. coli susceptibility to selected antibiotics (twelve antibiotics of seven classes). The latex agglutination test was performed to serotype the isolates for O157 and H7 antigens. A commercial test kit was used to determine the presence of Shiga toxin-producing E. coli (STEC). For all samples, the prevalence of E. coli was found to be 32.0% (96/300), whereby produce from supermarkets had a higher prevalence than those from local markets at 40.7% (61/150) and 23.3% (35/150), respectively. Among different types of produce, leaf lettuce had the highest E. coli prevalence at 36.7% (22/60), followed by cucumber and spearmint, coriander, and Chinese cabbage, at 35.0% (21/60), 35.0% (21/60), 35.0% (21/60), and 18.3% (11/60), respectively. Of the positive isolates, 27.1% (26/96) showed multidrug resistance. All isolates (100%) showed resistance to penicillin but varying resistant characteristics for tetracycline, ampicillin, and amoxicillin, with resistance rates of 31.3% (30/96), 31.3% (30/96), and 31.3% (30/96), respectively. Two of the 96 isolates (1.1%) were positive for the O157 antigen but negative for the H7 antigen. No STEC was observed. This study established baseline information regarding the prevalence of E. coli and its antimicrobial resistance profile in produce in Bangkok, Thailand.

Chemometric Analysis of a Ternary Mixture of Caffeine, Quinic Acid, and Nicotinic Acid by Terahertz Spectroscopy.

Caffeine, quinic acid, and nicotinic acid are among the significant chemical determinants of coffee quality. This study develops a chemometric model to quantify these compounds in ternary mixtures analyzed by terahertz time-domain spectroscopy (THz-TDS). A data set of 480 THz spectra was obtained from 80 samples. Combinations of data preprocessing methods, including normalization (Z-score, min-max scaling, Mie baseline removal) and dimensionality reduction (principal component analysis (PCA), factor analysis (FA), independent component analysis (ICA), locally linear embedding (LLE), non-negative matrix factorization (NMF), isomap), and prediction models (partial least-squares regression (PLSR), support vector regression (SVR), multilayer perceptron (MLP), convolutional neural network (CNN), gradient boosting) were analyzed for their prediction performance (totaling to 4,711,685 combinations). Results show that the highest quantification performance was achieved at a root-mean-square error of prediction (RMSEP) of 0.0254 (dimensionless mass ratio), using min-max scaling and factor analysis for data preprocessing and multilayer perceptron for prediction. Effects of preprocessing, comparison of prediction models, and linearity of data are discussed.

Terahertz Spectroscopic Analysis of Lactose in Infant Formula: Implications for Detection and Quantification.

Lactose plays a significant role in daily lives as a constituent of various food and pharmaceutical products. Yet, lactose intolerance conditions demand low-lactose and lactose-free products in the market. These increasing nutritional claims and labels on food products entail simple and reliable methods of analysis that can be used for meeting quality standards, nutritional claims and legal requirements. In this study, terahertz time-domain spectroscopy (THz-TDS) was employed to analyse α-lactose monohydrate qualitatively and quantitatively in food products. Both absorption spectra and absorption coefficient spectra were investigated for their prediction performance. Regression models for lactose quantification using peak area and height of the absorption peaks 0.53 and 1.37 THz were developed and assessed in infant formula samples. Satisfactory prediction results were achieved in ideal conditions with pure standards, but not in all predictions of infant formula samples. Reasons and further implications are discussed.

Steric effects vs. electron delocalization: a new look into the stability of diastereomers, conformers and constitutional isomers.

A quantum chemical investigation of the stability of compounds with identical formulas was carried out on 23 classes of compounds made of C, N, P, O and S atoms as core structures and halogens H, F, Cl, Br and I as substituents. All possible structures were generated and investigated by quantum mechanical methods. The prevalence of a formula in which its Z configuration, gauche conformation or meta isomer is the most stable form is calculated and discussed. Quantitative and qualitative models to explain the stability of the 23 classes of halogenated compounds were also proposed.

Quantum Chemical Investigation of Polychlorinated Dibenzodioxins, Dibenzofurans and Biphenyls: Relative Stability and Planarity Analysis.

All the possible polychlorinated aromatic compounds in the classes of dibenzodioxins (PCDDs), dibenzofurans (PCDFs), and biphenyls (PCBs) were studied by the quantum chemical methods of HF/6-311++G(d,p), B3LYP/6-311++G(d,p), and MP2/cc-pVTZ. The calculated stabilities and structures of these compounds were compared with the available data on their abundance and toxicity. Prediction models for trends in energy and planarity among these congeners were proposed. The results discussed here can help contribute to the understanding of the role of dioxin-like compounds (DLCs) in the environment.

In silico geometric and energetic data of all possible simple rotamers made of non-metal elements.

This article presents theoretical data on geometric and energetic features of halogenated rotamers of the following backbone structures, C-C, N-N, P-P, O-O, S-S, N-P, O-S, C-N, C-P, C-O, C-S, N-O, N-S, P-O and P-S. The data is considered to be comprehensive combinations of non-metal elements in the form abcx-ydef whereby a,b,c,d,e,f are halogen (fluorine to iodine), hydrogen or a lone pair and x,y are carbon, nitrogen, phosphorus, oxygen and sulfur. Data were obtained from ab initio geometry optimization and frequency calculations at HF, B3LYP, MP2 and CCSD levels of theory on 6-311++G(d,p) basis set. In total, 8535 non-enantiomeric structures were produced by custom-made codes in Mathematica and Q-Chem quantum chemical package. Extracted geometric and energetic data as well as raw output files, codes and scripts associated with the data production are presented in the data repository.

Geometric and energetic data from quantum chemical calculations of halobenzenes and xylenes.

This article presents theoretical data on geometric and energetic features of halobenzenes and xylenes. Data were obtained from ab initio geometry optimization and frequency calculations at HF, B3LYP, MP2 and CCSD levels of theory on 6-311++G(d,p) basis set. In total, 1504 structures of halobenzenes, three structures of xylenes and one structure of benzene were generated and processed by custom-made codes in Mathematica. The quantum chemical calculation was completed in Q-Chem software package. Geometric and energetic data of the compounds are presented in this paper as supplementary tables. Raw output files as well as codes and scripts associated with production and extraction of data are also provided.