[NIR Assignment of Magnolol by 2D-COS Technology and Model Application Huoxiangzhengqi Oral Liduid].

Near infrared (NIR) spectroscopy assignment of Magnolol was performed using deuterated chloroform solvent and two-dimensional correlation spectroscopy (2D-COS) technology. According to the synchronous spectra of deuterated chloroform solvent and Magnolol, 1365~1455, 1600~1720, 2000~2181 and 2275~2465 nm were the characteristic absorption of Magnolol. Connected with the structure of Magnolol, 1440 nm was the stretching vibration of phenolic group O-H, 1679 nm was the stretching vibration of aryl and methyl which connected with aryl, 2117, 2304, 2339 and 2370 nm were the combination of the stretching vibration, bending vibration and deformation vibration for aryl C-H, 2445 nm were the bending vibration of methyl which linked with aryl group, these bands attribut to the characteristics of Magnolol. Huoxiangzhengqi Oral Liduid was adopted to study the Magnolol, the characteristic band by spectral assignment and the band by interval Partial Least Squares (iPLS) and Synergy interval Partial Least Squares (SiPLS) were used to establish Partial Least Squares (PLS) quantitative model, the coefficient of determination Rcal(2) and Rpre(2) were greater than 0.99, the Root Mean of Square Error of Calibration (RM-SEC), Root Mean of Square Error of Cross Validation (RMSECV) and Root Mean of Square Error of Prediction (RMSEP) were very small. It indicated that the characteristic band by spectral assignment has the same results with the Chemometrics in PLS model. It provided a reference for NIR spectral assignment of chemical compositions in Chinese Materia Medica, and the band filters of NIR were interpreted.

Targeted metabolomic study indicating glycyrrhizin's protection against acetaminophen-induced liver damage through reversing fatty acid metabolism.

The present study aimed to give a short report on a possible mechanism of glycyrrhizin to acetaminophen-induced liver toxicity. Seven-day intraperitoneal administration of glycyrrhizin (400 mg/kg/day) to 2- to 3-month-old male C57BL/6N mice (mean weight 27 g) significantly prevents acetaminophen-induced liver damage, as indicated by the activity of alanine transaminase and aspartate aminotransferase. Metabolomics analysis and principal component analysis (PCA) using ultra-fast liquid chromatography coupled to triple time-of-flight mass spectrometer were performed. PCA separated well the control, glycyrrhizin-treated, acetaminophen-treated, and glycyrrhizin+acetaminophen-treated groups. Long-chain acylcarnitines were listed as the top ions that contribute to this good separation, which include oleoylcarnitine, palmitoylcarnitine, palmitoleoylcarnitine, and myristoylcarnitine. The treatment of glycyrrhizin significantly reversed the increased levels of long-chain acylcarnitines induced by acetaminophen administration. In conclusion, this metabolomic study indicates a significant glycyrrhizin protection effect against acetaminophen-induced liver damage through reversing fatty acid metabolism.

[Multivariate detection limits of baicalin in qingkailing injection based on four NIR spectrometer types].

Multivariate detection limits (MDLs) of different types of near-infrared instruments were investigated to guide the selection of device type for TCM NIR analysis. In this paper, near-infrared spectroscopy of Qingkailing injection was performed in transmission mode on four near-infrared spectrometers named a, b, c and d, respectively. High performance liquid chromatography (HPLC) was used as the reference method to determine the content of baicalin in Qingkailing injection. Partial least squares (PLS) and interval partial least squares (iPLS) quantitative models of baicalin in Qingkailing injection were established and MDLs of quantitative models based on different types of instruments were calculated. The determination coefficient of prediction (R2(pre))and the root mean square errors of prediction (SEP) of PLS models of four different near-infrared spectrometers are 0.9762 and 230.4 microg x mL(-1) (a), 0.9561 and 246.4 microg x mL(-1) (b), 0.9662 and 264.4 microg x mL*-1) (c), 0.9985 and 71.5 microg x mL(-1) (d). And the model of instrument d shows a better prediction performance than the other three types. There are no remarkable superiorities in predictability in iPLS models of instruments a and b after variable selection, since the R2(pre) and SEP values for instruments a and b are 0.9771 and 218.4 microg x mL(-1), and 0.9754 and 219.4 microg x mL(-1), respectively. Models c and d show no results of variable selection. MDLs (delta(0.05, 0.05) of different instruments are all less than 250 microg x mL(-1), and the MDLs of instruments c and d reach to 58 and 2.9 microg x mL(-1) respectively. The results reveal that the predictability of models and corresponding MDLs are different for different detection equipments. This paper innovatively used the theory of MDL to investigate the detection performance of different types of NIR instruments. The results demonstrated the feasibility of the approach. And it is expected that in actual applications, choosing the right type of instrument should be based on the characteristics of the study carrier to ensure quantitative accuracy.