Activity Prediction of Some Nontested Anticancer Compounds Using GA-Based PLS Regression Models

2011 ◽  
Vol 78 (4) ◽  
pp. 587-595 ◽  
Author(s):  
Sisir Nandi ◽  
Manish C. Bagchi
2021 ◽  
pp. 1-12
Author(s):  
Yuta Otsuka ◽  
Suvra Pal

BACKGROUND: Control of the pharmaceutical manufacturing process and active pharmaceutical ingredients (API) is essential to product formulation and bioavailability. OBJECTIVE: The aim of this study is to predict tablet surface API concentration by chemometrics using integrating sphere UV-Vis spectroscopy, a non-destructive and contact-free measurement method. METHODS: Riboflavin, pyridoxine hydrochloride, dicalcium phosphate anhydrate, and magnesium stearate were mixed and ground with a mortar and pestle, and 100 mg samples were subjected to direct compression at a compaction pressure of 6 MPa at 7 mm diameter. The flat surface tablets were then analyzed by integrating sphere UV-Vis spectrometry. Standard normal variate (SNV) normalization and principal component analysis were applied to evaluate the measured spectral dataset. The spectral ranges were prepared at 300–800 nm and 500–700 nm with SNV normalization. Partial least squares (PLS) regression models were constructed to predict the API concentrations based on two previous datasets. RESULTS: The regression vector of constructed PLS regression models for each API was evaluated. API concentration prediction depends on riboflavin absorbance at 550 nm and the excipient dicalcium phosphate anhydrate. CONCLUSION: Integrating sphere UV-Vis spectrometry is a useful tool to process analytical technology.


Talanta ◽  
2012 ◽  
Vol 90 ◽  
pp. 109-116 ◽  
Author(s):  
Dmitry Kirsanov ◽  
Olga Mednova ◽  
Vladimir Vietoris ◽  
Paul A. Kilmartin ◽  
Andrey Legin

2008 ◽  
Vol 43 (8) ◽  
pp. 1581-1592 ◽  
Author(s):  
Stefanie Bendels ◽  
Manfred Kansy ◽  
Björn Wagner ◽  
Jörg Huwyler

2005 ◽  
Vol 51 (8) ◽  
pp. 1457-1461 ◽  
Author(s):  
Martin Petersen ◽  
Marianne Dyrby ◽  
Søren Toubro ◽  
Søren Balling Engelsen ◽  
Lars Nørgaard ◽  
...  

Abstract Background: Cardiovascular disease risk can be estimated in part on the basis of the plasma lipoprotein profile. Analysis of lipoprotein subclasses improves the risk evaluation, but the traditional methods are very time-consuming. Novel, rapid, and productive methods are therefore needed. Methods: We obtained plasma samples from 103 fasting people and determined the plasma lipoprotein subclass profiles by an established ultracentrifugation-based method. Proton nuclear magnetic resonance (NMR) spectra were obtained from replicate samples on a 600 MHz NMR spectrometer. From the ultracentrifugation-based reference data and the NMR spectra, we developed partial least-squares (PLS) regression models to predict cholesterol and triglyceride (TG) concentrations in plasma as well as in VLDL, intermediate-density lipoprotein (IDL), LDL, 3 LDL fractions, HDL, and 3 HDL subclasses. Results: The correlation coefficients (r) between the plasma TG and cholesterol concentrations measured by the 2 methods were 0.98 and 0.91, respectively. For LDL- and HDL-cholesterol concentrations, r = 0.90 and 0.94, respectively. For cholesterol concentrations in the LDL-1, LDL-2, and LDL-3 fractions, r = 0.74, 0.78, and 0.69, respectively, and for HDL subclasses HDL2b, HDL2a, and HDL3, cholesterol concentrations were predicted with r = 0.92, 0.94, and 0.75, respectively. TG concentrations in VLDL, IDL, LDL, and HDL were predicted with correlations of 0.98, 0.85, 0.77, and 0.74, respectively. The cholesterol and TG concentrations in the main lipoprotein fractions and in LDL fractions and HDL subclasses predicted by the PLS models were 94%–100% of the concentrations obtained by ultracentrifugation. Conclusion: NMR-based PLS regression models are appropriate for use in research in which analyses of the plasma lipoprotein profile, including LDL and HDL subclasses, are required in large numbers of samples.


Author(s):  
Luna Shrestha ◽  
Roberto Moscetti ◽  
Stuart Crichton ◽  
Oliver Hensel ◽  
Barbara Sturm

Organic dried apples are common snacks fulfilling functional as well as nutritional aspects. However, appearance of dried slices does not always satisfy consumer requirements, thus, improvements are needed. In this study, partial least squares (PLS) regression models were successfully developed to monitor changes in colour and moisture content in apple slices during the drying process over the Vis/NIR spectral range. The regression vector analysis results suggested that features at 580, 750 and 970 nm are better for predicting moisture content, while 580 and 680 nm allow to measure the (a*/b*) colour ratio.   Keywords: Drying; Dried apple slices; Moisture content; Colour; PLSR modelling


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