APPLICATION OF KERNEL PARTIAL LEAST SQUARE FEATURE EXTRACTION TO QUANTITATIVE ANALYSIS OF FTIR SPECTROSCOPY OF MULTI COMPONENT GAS MIXTURE

In this recent study, ATR-FTIR spectroscopy and chemometrics have been successfully used for theclassification and quantitative analysis of adulterated Pangasius Hypopthalmus (P. hypopthalmus) oil. The aimof this research was to evaluate the ability of ATR-FTIR spectroscopy and chemometric to perform theclassification and quantitative analysis of adulterated P. hypopthalmus oil in a binary mixture with palm oil(PO) and coconut oil (CO). In the development of FTIR spectroscopy combined with chemometrics for theclassification and quantitative analysis of P. hypopthalmus oil, P. hypopthalmus oil (MP and LFP) mixed withother oils such as coconut oil (CO) and palm oil (PO) at concentrations of 1-99% v/v. Classification of P.hypopthalmus oil, PO and CO were performed by the principal component analysis (PCA) and thequantification analysis was carried out by partial least square (PLS). Based on the optimization process, thebest classification results were obtained using the first derivative spectra at wave numbers of 1400-1100 cm-1.The prediction of percentage adulterated oil by PLS method also showed very good values of R2 greater than0.9999 and low standard error values in the range of 0.0176-0.703. The prediction was also perform at1400-1100 cm-1 wavenumbers using the first derivative spectra.

Download Full-text

Quantitative Analysis of Lard in Cosmetic Lotion Formulation Using FTIR Spectroscopy and Partial Least Square Calibration

Journal of the American Oil Chemists Society ◽

10.1007/s11746-012-2052-8 ◽

2012 ◽

Cited By ~ 3

Author(s):

Endang Lukitaningsih ◽

Miftahus Sa’adah ◽

Purwanto ◽

Abdul Rohman

Keyword(s):

Quantitative Analysis ◽

Ftir Spectroscopy ◽

Partial Least Square ◽

Least Square

Download Full-text

Identification and Quantification of Metamizole in Traditional Herbal Medicines using Spectroscopy FTIR-ATR combined with Chemometrics

Research Journal of Pharmacy and Technology ◽

10.52711/0974-360x.2021.00766 ◽

2021 ◽

pp. 4413-4419

Author(s):

Dharmastuti Cahya Fatmarahmi ◽

Ratna Asmah Susidarti ◽

Respati Tri Swasono ◽

Abdul Rohman

Keyword(s):

Discriminant Analysis ◽

Herbal Medicine ◽

Ftir Spectroscopy ◽

Herbal Medicines ◽

Principal Component ◽

Attenuated Total Reflection ◽

Partial Least Square ◽

Least Square ◽

Partial Least Square Regression ◽

Precision Data

The study aims to develop an effective, efficient, and reliable method using Fourier Transform Infrared (FTIR) spectroscopy with Attenuated Total Reflection (ATR) combined with chemometric for identifying the synthetic drug in Indonesian herbal medicine known as Jamu. Jamu powders, Metamizole, and the binary mixture of Jamu and Metamizole were measured using FTIR-ATR at the mid-infrared region (4000-650 cm-1). The obtained spectra profiles were further analyzed by Principal Component Analysis, Partial Least Square Regression, Principal Component Regression, and Discriminant Analysis. Jamu Pegel Linu (JPL), Jamu Encok (JE), Jamu Sakit Pinggang (JSP), Metamizole (M), and adulterated Jamu by Metamizole were discriminated well on PCA score plot. PLSR and PCR showed the accuracy and precision data to quantify JPL, JE, and JSP, and each adulterated by M with R2 value > 0,995 and low value of RMSEC and RMSEP. Discriminant Analysis (DA) was successfully grouping Jamu and Metamizole without any misclassification. A combination of FTIR spectroscopy and chemometrics offered useful tools for detecting Metamizole in traditional herbal medicine.

Download Full-text

Discrimination and Content Analysis of Fritillaria Using Near Infrared Spectroscopy

Journal of Analytical Methods in Chemistry ◽

10.1155/2015/752162 ◽

2015 ◽

Vol 2015 ◽

pp. 1-8 ◽

Cited By ~ 15

Author(s):

Yu Meng ◽

Shisheng Wang ◽

Rui Cai ◽

Bohai Jiang ◽

Weijie Zhao

Keyword(s):

Infrared Spectroscopy ◽

Quantitative Analysis ◽

Near Infrared Spectroscopy ◽

Near Infrared ◽

Partial Least Square ◽

Least Square ◽

Traditional Chinese Herbal Medicine ◽

Total Alkaloids ◽

Rapid Discrimination ◽

Different Origins

Fritillaria is a traditional Chinese herbal medicine which can be used to moisten the lungs. The objective of this study is to develop simple, accurate, and solvent-free methods to discriminate and quantify Fritillaria herbs from seven different origins. Near infrared spectroscopy (NIRS) methods are established for the rapid discrimination of seven different Fritillaria samples and quantitative analysis of their total alkaloids. The scaling to first range method and the partial least square (PLS) method are used for the establishment of qualitative and quantitative analysis models. As a result of evaluation for the qualitative NIR model, the selectivity values between groups are always above 2, and the mistaken judgment rate of fifteen samples in prediction sets was zero. This means that the NIR model can be used to distinguish different species of Fritillaria herbs. The established quantitative NIR model can accurately predict the content of total alkaloids from Fritillaria samples.

Download Full-text

Application of FTIR Spectroscopy and Chemometrics for Halal Authentication of Beef Meatball Adulterated with Dog Meat

Indonesian Journal of Chemistry ◽

10.22146/ijc.27159 ◽

2018 ◽

Vol 18 (2) ◽

pp. 376 ◽

Cited By ~ 2

Author(s):

Wiranti Sri Rahayu ◽

Abdul Rohman ◽

Sudibyo Martono ◽

Sudjadi Sudjadi

Keyword(s):

Ftir Spectroscopy ◽

Reliable Method ◽

Cross Validation ◽

Partial Least Square ◽

Least Square ◽

Coefficient Of Determination ◽

Calibration Model ◽

Mean Square ◽

Folch Method ◽

Halal Authentication

Beef meatball is one of the favorite meat-based food products among Indonesian community. Currently, beef is very expensive in Indonesian market compared to other common meat types such as chicken and lamb. This situation has intrigued some unethical meatball producers to replace or adulterate beef with lower priced-meat like dog meat. The objective of this study was to evaluate the capability of FTIR spectroscopy combined with chemometrics for identification and quantification of dog meat (DM) in beef meatball (BM). Meatball samples were prepared by adding DM into BM ingredients in the range of 0–100% wt/wt and were subjected to extraction using Folch method. Lipid extracts obtained from the samples were scanned using FTIR spectrophotometer at 4000–650 cm-1. Partial least square (PLS) calibration was used to quantify DM in the meatball. The results showed that combined frequency regions of 1782–1623 cm-1 and 1485-659 cm-1 using detrending treatment gave optimum prediction of DM in BM. Coefficient of determination (R2) for correlation between the actual value of DM and FTIR predicted value was 0.993 in calibration model and 0.995 in validation model. The root mean square error of calibration (RMSEC) and standard error of cross validation (SECV) were 1.63% and 2.68%, respectively. FTIR spectroscopy combined with multivariate analysis can serve as an accurate and reliable method for analysis of DM in meatball.

Download Full-text

Authentication of Patin Fish Oil (Pangasius micronemus) using FTIR Spectroscopy Combined with Chemometrics

Indonesian Journal of Chemometrics and Pharmaceutical Analysis ◽

10.22146/ijcpa.487 ◽

2020 ◽

pp. 23

Author(s):

Anggita Rosiana Putri ◽

Abdul Rohman ◽

Sugeng Riyanto ◽

Widiastuti Setyaningsih

Keyword(s):

Root Mean Square Error ◽

Fish Oil ◽

Ftir Spectroscopy ◽

Mean Square Error ◽

Root Mean Square ◽

Partial Least Square ◽

Least Square ◽

Partial Least Square Regression ◽

Coefficient Of Determination ◽

Mean Square

Authentication of Patin fish oil (MIP) is essential to prevent adulteration practice, to ensure quality, nutritional value, and product safety. The purpose of this study is to apply the FTIR spectroscopy combined with chemometrics for MIP authentication. The chemometrics method consists of principal component regression (PCR) and partial least square regression (PLSR). PCR and PLSR were used for multivariate calibration, while for grouping the samples using discriminant analysis (DA) method. In this study, corn oil (MJ) was used as an adulterate. Twenty-one mixed samples of MIP and MJ were prepared with the adulterate concentration range of 0-50%. The best authentication model was obtained using the PLSR technique using the first derivative of FTIR spectra at a wavelength of 650-3432 cm-1. The coefficient of determination (R2) for calibration and validation was obtained 0.9995 and 1.0000, respectively. The value of root mean square error of calibration (RMSEC) and root mean square error of prediction (RMSEP) were 0.397 and 0.189. This study found that the DA method can group the samples with an accuracy of 99.92%.

Download Full-text

Quantitative Analysis of Oil Drilling Fluid Based on Partial Least Square Method

Communications in Computer and Information Science - Robotics and Rehabilitation Intelligence ◽

10.1007/978-981-33-4929-2_14 ◽

2020 ◽

pp. 191-207

Author(s):

Weihang Han ◽

Guoliang Wang

Keyword(s):

Quantitative Analysis ◽

Drilling Fluid ◽

Least Square Method ◽

Partial Least Square ◽

Least Square ◽

Oil Drilling ◽

Partial Least Square Method

Download Full-text

Potential of FTIR-Spectroscopy for Drugs Screening against Helicobacter pylori

Antibiotics ◽

10.3390/antibiotics9120897 ◽

2020 ◽

Vol 9 (12) ◽

pp. 897

Author(s):

Pedro Sousa Sampaio ◽

Cecília R. C. Calado

Keyword(s):

Helicobacter Pylori ◽

Ftir Spectroscopy ◽

Partial Least Square ◽

Least Square ◽

New Drugs ◽

Partial Least Square Regression ◽

Dilution Method ◽

Agar Dilution Method ◽

Molecular Fingerprint ◽

H Pylori

Helicobacter pylori colonizes the human stomach of half of the world’s population. The infection if not treated, persists through life, leading to chronic gastric inflammation, that may progress to severe diseases as peptic ulcer, gastric adenocarcinoma, and mucosa-associated lymphoid tissue lymphoma. The first line of treatment, based on 7 to 21 days of two antibiotics associated with a proton pump inhibitor, is, however, already failing most due to patient non-compliance that leads to antibiotic resistance. It is, therefore, urgent to screen for new and more efficient antimicrobials against this bacterium. In this work, Fourier Transform Infrared (FTIR) spectroscopy was evaluated to screen new drugs against H. pylori, in rapid (between 1 to 6 h), and high-throughput mode and based on a microliter volume processes in relation to the agar dilution method. The reference H. pylori strains 26,695 and J99, were evaluated against a peptide-based antimicrobial and the clinical antibiotic clarithromycin, respectively. After optimization of the assay conditions, as the composition of the incubation mixture, the time of incubation, and spectral pre-processing, it was possible to reproducibly observe the effect of the drug on the bacterial molecular fingerprint as pointed by the spectra principal component analysis. The spectra, obtained from both reference strains, after its incubation with drugs concentrations lower than the MIC, presented peak ratios statistically different (p < 0.05) in relation to the bacteria incubated with drugs concentrations equal or higher to the MIC. It was possible to develop a partial least square regression model, enabling to predict from spectra of both bacteria strains, the drug concentration on the assay, with a high correlation coefficient between predicted and experimental data (0.91) and root square error of 40% of the minimum inhibitory concentration. All this points to the high potential of the technique for drug screening against this fastidious growth bacterium.

Download Full-text

Application of FTIR Spectroscopy and HPLC Combined with Multivariate Calibration for Analysis of Xanthones in Mangosteen Extracts

Scientia Pharmaceutica ◽

10.3390/scipharm88030035 ◽

2020 ◽

Vol 88 (3) ◽

pp. 35

Author(s):

Endjang Prebawa Tejamukti ◽

Widiastuti Setyaningsih ◽

Irnawati ◽

Budiman Yasir ◽

Gemini Alam ◽

...

Keyword(s):

Quantitative Analysis ◽

Multivariate Calibration ◽

Principal Component Regression ◽

Principal Component ◽

Ethanolic Extract ◽

Ftir Spectra ◽

Partial Least Square ◽

Least Square ◽

Coefficient Of Determination ◽

Garcinia Mangostana

Mangosteen, or Garcinia mangostana L., has merged as an emerging fruit to be investigated due to its active compounds, especially xanthone derivatives such as α -mangostin (AM), γ-mangostin (GM), and gartanin (GT). These compounds had been reported to exert some pharmacological activities, such as antioxidant and anti-inflammatory, therefore, the development of an analytical method capable of quantifying these compounds should be investigated. The aim of this study was to determine the correlation between FTIR spectra and HPLC chromatogram, combined with chemometrics for quantitative analysis of ethanolic extract of mangosteen. The ethanolic extract of mangosteen pericarp was prepared using the maceration technique, and the obtained extract was subjected to measurement using instruments of FTIR spectrophotometer at wavenumbers of 4000–650 cm−1 and HPLC, using a PDA detector at 281 nm. The data acquired were subjected to chemometrics analysis of partial least square (PLS) and principal component regression (PCR). The result showed that the wavenumber regions of 3700–2700 cm−1 offered a reliable method for quantitative analysis of GM with coefficient of determination (R2) 0.9573 in calibration and 0.8134 in validation models, along with RMSEC value of 0.0487% and RMSEP value 0.120%. FTIR spectra using the second derivatives at wavenumber 3700–663 cm−1 with coefficient of determination (R2) >0.99 in calibration and validation models, along with the lowest RMSEC value and RMSEP value, were used for quantitative analysis of GT and AM, respectively. It can be concluded that FTIR spectra combined with multivariate are accurate and precise for the analysis of xanthones.

Download Full-text