scholarly journals Determination of Total Flavonoids for Paris Polyphylla Var. Yunnanensis in Different Geographical Origins Using UV and FT-IR Spectroscopy

2019 ◽  
Vol 102 (2) ◽  
pp. 457-464
Author(s):  
Yuangui Yang ◽  
Yanli Zhao ◽  
Zhitian Zuo ◽  
Yuanzhong Wang
Keyword(s):  
Uv Spectrophotometry ◽  
Total Flavonoids ◽  
Least Squares Regression ◽  
Standard Normal Variate ◽  
Paris Polyphylla ◽  
Orthogonal Signal Correction ◽  
Relevant Variables ◽  
Standard Normal ◽  
Ft Ir

Abstract Background: Paris polyphylla var. Yunnanensis (PPY) is used in the clinical treatment of tumors, hemorrhages, and anthelmintic. Objective: The aim of this study is to determine total flavonoids of PPY in the Yunnan and Guizhou Provinces, China. Methods: In this study, total flavonoids were determined by UV spectrophotometry at first. Then, Fourier transform mid-infrared (FT-IR) based on various pretreatments include standard normal variate (SNV), first derivative (FD), second derivative (SD), Savitzky-Golay (SG), and orthogonal signal correction (OSC) were investigated. In addition, several relevant variables were screened by competitive adaptive reweighted sampling (CARS). The contentof total flavonoids and selected variables of FT-IRwere used to establish a partial least squares regression for PPY in different regions. Results: The results indicated that CARS was an effective method for decreasing the variable of thedatabase and improving the prediction of the model.FT-IR with pretreatment SNV + OSC + FD + SG had thebest performance, with R2 > 0.9 and residual predictive deviation = 3.3515, which could be used forthe predictive model of total flavonoids. Conclusions: Those results would provide a fast and robust strategy for the determination of total flavonoids of PPY in different geographical origin. Highlights: Various pretreatments, including SNV, FD, SD, SG, and OSC, were compared; several relevant variables were selected by CARS; and the content of total flavonoids and selected variable were used to establish a partial leastsquares regression for PPY in different regions.

scholarly journals Determination of Total Steroid Saponins in Different Species of Paris Using FTIR Combined with Chemometrics

2018 ◽  
Vol 101 (3) ◽  
pp. 732-738 ◽  
Author(s):  
Yuangui Yang ◽  
Hang Jin ◽  
Jinyu Zhang ◽  
Yuanzhong Wang
Keyword(s):  
Biological Properties ◽  
Support Vector ◽  
Least Squares Regression ◽  
Standard Normal Variate ◽  
Saponin Content ◽  
Orthogonal Signal Correction ◽  
Signal Correction ◽  
Standard Normal ◽  
Validation Set

Abstract The saponins of Paris spp. have antimicrobial, immune-stimulating, and antitumor biological properties. In this investigation, FTIR and ultra-HPLC (UHPLC) were used for the determination of total steroid saponins in different species of Paris from Yunnan Province, China. A 52-sample calibration set and a 26-sample validation set for partial least-squares regression (PLSR) and support vector machine regression (SVMR) combined with FTIR and UHPLC were investigated. The optimal parameters C and γ were screened by a grid search with a sevenfold cross-validation. The results indicate that pretreatment with the combination of standard normal variate, second derivative, and orthogonal signal correction had the best performance. When comparing the SVMR and PLSR models, linear PLSR had better performance than nonlinear SVMR for the determination of total steroid saponins in different species of Paris. The highest total saponin content was found in P. axialis from Baoshan City (40.92 ± 9.06 mg/g). These results demonstrate that this approach would provide a fast and robust strategy for the QC of Paris in further analyses.

scholarly journals PREDIKSI TOTAL PADATAN TERLARUT BUAH MELON GOLDEN (Cucumis melo L.) MENGGUNAKAN VIS-SWNIRS DAN ANALISIS MULTIVARIAT

2020 ◽  
Vol 25 (2) ◽  
Author(s):  
Yuda Hadiwijaya ◽  
Kusumiyati Kusumiyati ◽  
Agus Arip Munawar
Keyword(s):  
Cucumis Melo ◽  
Partial Least Squares Regression ◽  
Scatter Correction ◽  
Least Squares Regression ◽  
Orthogonal Signal ◽  
Standard Normal Variate ◽  
Orthogonal Signal Correction ◽  
Signal Correction ◽  
Standard Normal ◽  
Cucumis Melo L

Penelitian ini bertujuan memprediksi total padatan terlarut buah melon golden menggunakan Vis-SWNIRS dan analisis multivariat. 82 sampel buah melon golden dipanen untuk dianalisis di Laboratorium Hortikultura, Fakultas Pertanian, Universitas Padjadjaran. Nirvana AG410 spectrometer dengan rentang panjang gelombang 300 sampai 1050 nm digunakan untuk pengambilan data spektra pada sampel buah melon utuh. Metode koreksi spektra yang digunakan yaitu standard normal variate (SNV), multiplicative scatter correction (MSC), dan orthogonal signal correction (OSC). Pemodelan kalibrasi dilakukan menggunakan partial least squares regression (PLSR). Hasil penelitian menunjukkan bahwa penggunaan metode koreksi spektra OSC menampikan model kalibrasi terbaik dibandingkan spektra original dan 2 spektra lainnya yang telah dikoreksi. Koefisien determinasi pada spektra OSC memperlihatkan nilai R2 tertinggi yaitu 0.99, disamping itu nilai ratio performance to deviation (RPD) yang diperoleh sebesar 3.40. Hal ini membuktikan bahwa total padatan terlarut buah melon golden dapat diprediksi dengan akurasi yang tinggi menggunakan Vis-SWNIRS dan analisis multivariat.

scholarly journals Model Prediksi Kadar Air Buah Cabai Rawit Domba (Capsicum frutescens L.) Menggunakan Spektroskopi Ultraviolet Visible Near Infrared

2021 ◽  
Vol 4 (1) ◽  
pp. 15-22
Author(s):  
Kusumiyati Kusumiyati ◽  
Ine Elisa Putri ◽  
Agus Arip Munawar
Keyword(s):  
Partial Least Squares Regression ◽  
Near Infrared ◽  
Scatter Correction ◽  
Capsicum Frutescens ◽  
Least Squares Regression ◽  
Orthogonal Signal ◽  
Standard Normal Variate ◽  
Orthogonal Signal Correction ◽  
Signal Correction ◽  
Standard Normal

Penelitian ini bertujuan untuk menduga kadar air buah cabai rawit domba (Capsicum frutescens L.) menggunakan spektroskopi UV-Vis-NIR. Total sampel yang digunakan yaitu 45 buah. Analisis dilakukan di Laboratorium Hortikultura, Fakultas Pertanian, Universitas Padjadjaran. Akuisisi data spektra dengan rentang panjang gelombang 300 – 1050 nm (Nirvana AG410). Spektra diperbaiki dengan metode multiplicative scatter correction (MSC), standard normal variate transformation (SNV), orthogonal signal correction (OSC), first derivative (dg1) dan second derivative (dg2). Analisis data dilakukan dengan menggunakan partial least squares regression (PLSR). Berdasarkan penelitian ini menunjukkan bahwa metode koreksi OSC menghasilkan model kalibrasi tertinggi dengan Rkal, RMSEC, Rval, RMSECV, RPD dan faktornya masing-masing yaitu 0.99, 0.31, 0.98, 0.68, 6.62 dan 4. Hal ini menunjukkan bahwa spektroskopi UV-Vis-NIR dapat digunakan untuk memprediksi kadar air pada buah cabai rawit domba.

scholarly journals Investigation of a Medical Plant for Hepatic Diseases with Secoiridoids Using HPLC and FT-IR Spectroscopy for a Case of Gentiana rigescens

Molecules ◽  
2020 ◽  
Vol 25 (5) ◽  
pp. 1219
Author(s):  
Yuangui Yang ◽  
Yanli Zhao ◽  
Zhitian Zuo ◽  
Ji Zhang ◽  
Yao Shi ◽  
...  
Keyword(s):  
Ir Spectroscopy ◽  
Scatter Correction ◽  
Herbal Medicines ◽  
Original Data ◽  
Least Squares Regression ◽  
Standard Normal Variate ◽  
Hepatic Diseases ◽  
Orthogonal Signal Correction ◽  
Ft Ir ◽  
Ft Ir Spectroscopy

Secoiridoids could be used as a potential new drug for the treatment of hepatic disease. The content of secoiridoids of G. rigescens varied in different geographical origins and parts. In this study, a total of 783 samples collected from different parts of G. rigescens in Yunnan, Sichuan, and Guizhou Provinces. The content of secoiridoids including gentiopicroside, swertiamarin, and sweroside were determined by using HPLC and analyzed by one-way analysis of variance. Two selected variables including direct selected and variable importance in projection combined with partial least squares regression have been used to establish a method for the determination of secoiridoids using FT-IR spectroscopy. In addition, different pretreatments including multiplicative scatter correction (MSC), standard normal variate (SNV), first derivative and second derivative (SD), and orthogonal signal correction (OSC) were compared. The results indicated that the sample (root, stem, and leaf) with total secoiridoids, gentiopicroside, swertiamarin, and sweroside from west Yunnan had higher content than samples from the other regions. The sample from Baoshan had more total secoiridoids than other samples for the whole medicinal plant. The best performance using FT-IR for the total secoiridoid was with the direct selected variable method involving pretreatment of MSC+OSC+SD in the root and stem, while in leaf, of the best method involved using original data with MSC+OSC+SD. This method could be used to determine the bioactive compounds quickly for herbal medicines.

scholarly journals The Determination of Parkinson’s Drugs in Human Urine by Applying Chemometric Methods

2019 ◽  
Vol 2019 ◽  
pp. 1-8
Author(s):  
Guzide Pekcan Ertokus
Keyword(s):  
Urine Sample ◽  
Human Urine ◽  
Principal Component Regression ◽  
Principal Component ◽  
Healthy Person ◽  
Drug Analysis ◽  
Uv Spectrophotometry ◽  
Least Squares Regression ◽  
Chemometric Methods

The spectrophotometric-chemometric analysis of levodopa and carbidopa that are used for Parkinson’s disease was analyzed without any prior reservation. Parkinson’s drugs in the urine sample of a healthy person (never used drugs in his life) were analyzed at the same time spectrophotometrically. The chemometric methods used were partial least squares regression (PLS) and principal component regression (PCR). PLS and PCR were successfully applied as chemometric determination of levodopa and carbidopa in human urine samples. A concentration set including binary mixtures of levodopa and carbidopa in 15 different combinations was randomly prepared in acetate buffer (pH 3.5).). UV spectrophotometry is a relatively inexpensive, reliable, and less time-consuming method. Minitab program was used for absorbance and concentration values. The normalization values for each active substance were good (r2>0.9997). Additionally, experimental data were validated statistically. The results of the analyses of the results revealed high recoveries and low standard deviations. Hence, the results encouraged us to apply the method to drug analysis. The proposed methods are highly sensitive and precise, and therefore they were implemented for the determination of the active substances in the urine sample of a healthy person in triumph.

Determination of lignin content in kraft black liquors by capillary zone electrophoresis (CZE)

Holzforschung ◽  
2013 ◽  
Vol 67 (8) ◽  
pp. 887-890 ◽  
Author(s):  
Getachew Gizaw Gebremeskel ◽  
Fredrik Aldaeus
Keyword(s):  
Capillary Zone Electrophoresis ◽  
Multivariate Calibration ◽  
Degradation Products ◽  
Lignin Content ◽  
Standard Normal Variate ◽  
Zone Electrophoresis ◽  
Standard Normal ◽  
Capillary Zone ◽  
Black Liquors

Abstract Capillary zone electrophoresis (CZE) in an alkaline glycine buffer is suggested for the quantification of lignin content in black liquors (BL). The method was first tested by an external calibration with LignoBoost lignins. Then, the lignin content in BL was determined by means of a multivariate calibration with the application of a standard normal variate filter and partial least squares approach based on five principal components. The results are in agreement with those obtained by sulfuric acid lignin precipitation combined with ultraviolet measurement of the lignin in solution. The advantage of the CZE method is its independence from the knowledge of the exact absorptivity coefficient, which is needed for direct spectrophotometric lignin determination. Moreover, interfering substances and degradation products could be recognized and excluded from lignin determination; thus, the selectivity was increased significantly.

scholarly journals Association of spectroscopically determined leaf nutrition related traits and breeding selection in Sassafras tzumu

Plant Methods ◽  
2021 ◽  
Vol 17 (1) ◽  
Author(s):  
Jun Liu ◽  
Yang Sun ◽  
Wenjian Liu ◽  
Zifeng Tan ◽  
Jingmin Jiang ◽  
...  
Keyword(s):  
Variable Selection ◽  
Plant Traits ◽  
Leaf Traits ◽  
Breeding Program ◽  
Least Squares Regression ◽  
Living Tree ◽  
Standard Normal Variate ◽  
Standard Normal ◽  
Breeding Selection ◽  
Leaf Nutrition

Abstract Background Plant traits related to nutrition have an influential role in tree growth, tree production and nutrient cycling. Therefore, the breeding program should consider the genetics of the traits. However, the measurement methods could seriously affect the progress of breeding selection program. In this study, we tested the ability of spectroscopy to quantify the specific leaf nutrition traits including anthocyanins (ANTH), flavonoids (FLAV) and nitrogen balance index (NBI), and estimated the genetic variation of these leaf traits based on the spectroscopic predicted data. Fresh leaves of Sassafras tzumu were selected for spectral collection and ANTH, FLAV and NBI concentrations measurement by standard analytical methods. Partial least squares regression (PLSR), five spectra pre-processing methods, and four variable selection algorisms were conducted for the optimal model selection. Each trait model was simulated 200 times for error estimation. Results The standard normal variate (SNV) to the ANTH model and 1st derivatives to the FLAV and NBI models, combined with significant Multivariate Correlation (sMC) algorithm variable selection are finally regarded as the best performance models. The ANTH model produced the highest accuracy of prediction with a mean R2 of 0.72 and mean RMSE of 0.10%, followed by FLAV and NBI model (mean R2 of 0.58, mean RMSE of 0.11% and mean R2 of 0.44, mean RMSE of 0.04%). High heritability was found for ANTH, FLAV and NBI with h2 of 0.78, 0.58 and 0.61 respectively. It shows that it is beneficial and possible for breeding selection to the improvement of leaf nutrition traits. Conclusions Spectroscopy can successfully characterize the leaf nutrition traits in living tree leaves and the ability to simultaneous multiple plant traits provides a promising and high-throughput tool for the quick analysis of large size samples and serves for genetic breeding program.

scholarly journals Estimating Soil Properties and Nutrients by Visible and Infrared Diffuse Reflectance Spectroscopy to Characterize Vineyards

Agronomy ◽  
2021 ◽  
Vol 11 (10) ◽  
pp. 1895
Author(s):  
José Ramón Rodríguez-Pérez ◽  
Víctor Marcelo ◽  
Dimas Pereira-Obaya ◽  
Marta García-Fernández ◽  
Enoc Sanz-Ablanedo
Keyword(s):  
Soil Properties ◽  
Diffuse Reflectance Spectroscopy ◽  
Full Range ◽  
Cost Effective ◽  
Reflectance Spectroscopy ◽  
Least Squares Regression ◽  
Standard Normal Variate ◽  
Standard Normal ◽  
Western Spain ◽  
Shortwave Infrared

Visible, near, and shortwave infrared (VIS-NIR-SWIR) reflectance spectroscopy, a cost-effective and rapid means of characterizing soils, was used to predict soil sample properties for four vineyards (central and north-western Spain). Sieved and air-dried samples were measured using a portable spectroradiometer (350–2500 nm) and compared for pistol grip (PG) versus contact probe (CP) setups. Raw data processed using standard normal variate (SVN) and detrending transformation (DT) were grouped into four subsets (VIS: 350–700 nm; NIR: 701–1000 nm; SWIR: 1001–2500 nm; and full range: 350–2500 nm) in order to identify the most suitable range for determining soil characteristics. The performance of partial least squares regression (PLSR) models in predicting soil properties from reflectance spectra was evaluated by cross-validation. The four spectral subsets and transformed reflectances for each setup were used as PLSR predictor variables. The best performing PLSR models were obtained for pH, electrical conductivity, and phosphorous (R2 values above 0.92), while models for sand, nitrogen, and potassium showed moderately good performances (R2 values between 0.69 and 0.77). The SWIR subset and SVN + DT processing yielded the best PLSR models for both the PG and CP setups. VIS-NIR-SWIR reflectance spectroscopy shows promise as a technique for characterizing vineyard soils for precision viticulture purposes. Further studies will be carried out to corroborate our findings.

scholarly journals Feasibility Study on Use of Near Infrared Spectroscopy for Rapid and Non-Destructive Determination of Gossypol Content in Intact Cottonseeds

2020 ◽  
Author(s):  
Cheng Li ◽  
Bangsong Su ◽  
Tianlun Zhao ◽  
Cong Li ◽  
Jinhong Chen ◽  
...  
Keyword(s):  
Infrared Spectroscopy ◽  
Root Mean Square Error ◽  
Mean Square Error ◽  
Near Infrared Spectroscopy ◽  
Near Infrared ◽  
Gossypol Content ◽  
Mean Square ◽  
Standard Normal Variate ◽  
Standard Normal

Abstract Background Gossypol found in cottonseeds is toxic to human beings and monogastric animals and is a primary parameter for integrated utilization of cottonseed products. It is usually determined by the techniques relied on complex pretreatment procedures and the samples after determination cannot be used in breeding program, so it is of great importance to predict the gossypol content in cottonseeds rapidly and non-destructively to substitute the traditional analytical method. Results Gossypol content in cottonseeds was investigated by near-infrared spectroscopy (NIRS) and High-performance liquid chromatography (HPLC). Partial least squares regression, combined with spectral pretreatment methods including Savitzky-Golay smoothing, standard normal variate, multiplicative scatter correction, and first derivate, were tested for optimizing the calibration models. NIRS technique was efficient in predicting gossypol content in intact cottonseeds, as revealed by the root-mean-square error of cross-validation (RMSECV), root-mean-square error of prediction (RMSEP), coefficient for determination of prediction (Rp2), and residual predictive deviation (RPD) values for all models, being 0.05–0.07, 0.04–0.06, 0.82–0.92, and 2.3–3.4, respectively. The optimized model pretreated by Savitzky-Golay smoothing + standard normal variate + first derivate resulted in good determination of gossypol content in intact cottonseeds. Conclusions Near infrared spectroscopy coupled with different spectral pretreatments and PLS regression has exhibited the feasibility in predicting gossypol content in intact cottonseeds, rapidly and non-destructively. It could be used as an alternative method to substitute for traditional one to determine the gossypol content in intact cottonseeds.

Sign in / Sign up

Export Citation Format

Share Document