A new method orthogonal projection to latent structures (O-PLS) combined with artificial neural networks is investigated for non-destructive determination of ebastine powder via near-infrared (NIR) spectroscopy. The modern NIR spectroscopy is efficient, simple and non-destructive technique, which has been used in chemical analysis in diverse fields. Being a preprocessing method, O-PLS provides ...

Automated structural magnetic resonance imaging (MRI) processing pipelines and different multivariate techniques are gaining popularity for Alzheimer's disease (AD) research. We used four supervised learning methods to classify AD patients and controls (CTL) and to prospectively predict the conversion of mild cognitive impairment (MCI) to AD from baseline MRI data. A total of 345 participants f...

The parameters for the OPLS-AA potential energy function have been extended to include some functional groups that are present in macrocyclic polyketides. Existing OPLS-AA torsional parameters for alkanes, alcohols, ethers, hemiacetals, esters, and ketoamides were improved based on MP2/aug-cc-pVTZ and MP2/aug-cc-pVDZ calculations. Nonbonded parameters for the sp(3) carbon and oxygen atoms were ...

BACKGROUND Postpartum depression (PPD) could affect ~10% of women and impair the quality of mother-infant interactions. Currently, there are no objective methods to diagnose PPD. Therefore, this study was conducted to identify potential biomarkers for diagnosing PPD. MATERIALS AND METHODS Morning urine samples of PPD subjects, postpartum women without depression (PPWD) and healthy controls (H...

This study evaluated changes in prostaglandin E(2) (PGE(2)) levels and related biomarkers in oral premalignant lesions (OPL) in response to celecoxib treatment. Twenty-two subjects were enrolled and treated with celecoxib. Pretreatment and 12-week biopsies were done. Subjects whose biopsy showed >or=30% decrease in PGE(2) remained on celecoxib for a total of 12 months when repeat biopsy was don...

BACKGROUND Isodon lophanthoides, I. lophanthoides var. graciliflorus and I. serra are the three botanical sources of Xihuangcao, which are often used indiscriminately in herbal products. The aim of this study was to develop a rapid and accurate analytical method to identify the three different botanical sources of Xihuangcao by combining UPLC-ESI-QTOF-MS with chemometrics analysis. METHODS Fi...

High-resolution magic angle spinning nuclear magnetic resonance (HR-MAS NMR) spectroscopy is a useful tool for investigating the metabolism of various cancers. Basal cell carcinoma (BCC) is the most common skin cancer. However, to our knowledge, data on metabolic profiling of BCC have not been reported in the literature. The objective of the present study was to investigate the metabolic profil...

Isonitrosoacetophenone (INAP, 2-keto-2-phenyl-acetaldoxime) is a novel inducer of plant defense. Oxime functional groups are rare in natural products, but can serve as substrates depending on existing secondary pathways. Changes in the metabolomes of sorghum and tobacco cells treated with INAP were investigated and chemometric tools and multivariate statistical analysis were used to investigate...

BACKGROUND Chinese medicinal herbs may use more than one species of Curcumae Radix (Yujin) is the tuberous roots of Curcumae wenyujin, C. kwangsiensis, C. phaeocaulis and C. longa. This study aimed to characterize the chemical profiles of these different species of Curcumae Radix, and develop a method for rapid discrimination of these species by ultra-high performance liquid chromatography-quad...

The risk of malignant transformation in oral preneoplastic lesions (OPLs) is challenging to assess. The objective of the present study was to determine the expression of ELAV like RNA binding protein 1 (HuR) and podoplanin in OPLs, and to evaluate the use of each protein as biomarkers for the risk assessment of malignant transformations. Immunohistochemistry for HuR and podoplanin was performed...