ATR-IR coupled to partial least squares regression (PLSR) for monitoring an encapsulated active molecule in complex semi-solid formulations

The Analyst ◽  
2018 ◽  
Vol 143 (10) ◽  
pp. 2377-2389 ◽  
Author(s):  
Lynda Miloudi ◽  
Franck Bonnier ◽  
Kevin Barreau ◽  
Dominique Bertrand ◽  
Xavier Perse ◽  
...  
Keyword(s):  
Partial Least Squares Regression ◽  
Industrial Applications ◽  
Attenuated Total Reflectance ◽  
Great Promise ◽  
Least Squares Regression ◽  
Active Molecule ◽  
Total Reflectance ◽  
Quality Control Tool ◽  
Semi Solid ◽  
Control Tool

Attenuated Total Reflectance-Infrared (ATR-IR) spectroscopy holds great promise for industrial applications as a quality control tool for complex galenic formulations.

scholarly journals Combined Experimental and Multivariate Model Approaches for Glycoalkaloid Quantification in Tomatoes

Molecules ◽  
2021 ◽  
Vol 26 (11) ◽  
pp. 3068
Author(s):  
Gabriella Tamasi ◽  
Alessio Pardini ◽  
Riccardo Croce ◽  
Marco Consumi ◽  
Gemma Leone ◽  
...  
Keyword(s):  
Partial Least Squares Regression ◽  
Reference Method ◽  
Multivariate Model ◽  
Attenuated Total Reflectance ◽  
Least Squares Regression ◽  
Total Reflectance ◽  
Beneficial Effects ◽  
Chromatographic Techniques ◽  
Calibration Models ◽  
Rapid Quantification

The intake of tomato glycoalkaloids can exert beneficial effects on human health. For this reason, methods for a rapid quantification of these compounds are required. Most of the methods for α-tomatine and dehydrotomatine quantification are based on chromatographic techniques. However, these techniques require complex and time-consuming sample pre-treatments. In this work, HPLC-ESI-QqQ-MS/MS was used as reference method. Subsequently, multiple linear regression (MLR) and partial least squares regression (PLSR) were employed to create two calibration models for the prediction of the tomatine content from thermogravimetric (TGA) and attenuated total reflectance (ATR) infrared spectroscopy (IR) analyses. These two fast techniques were proven to be suitable and effective in alkaloid quantification (R2 = 0.998 and 0.840, respectively), achieving low errors (0.11 and 0.27%, respectively) with the reference technique.

scholarly journals Direct Determination of Lycopene Content in Tomatoes (Lycopersicon esculentum) by Attenuated Total Reflectance Infrared Spectroscopy and Multivariate Analysis

2006 ◽  
Vol 89 (5) ◽  
pp. 1257-1262 ◽  
Author(s):  
Yuwana Halim ◽  
Steven J Schwartz ◽  
David Francis ◽  
Nathan A Baldauf ◽  
Luis E Rodriguez-Saona
Keyword(s):  
Ir Spectroscopy ◽  
Accurate Determination ◽  
Direct Determination ◽  
Reference Method ◽  
Attenuated Total Reflectance ◽  
Least Squares Regression ◽  
Total Reflectance ◽  
Minimal Sample ◽  
Lycopene Content

Abstract Lycopene is a potent antioxidant that has been shown to play critical roles in disease prevention. Efficient assays for detection and quantification of lycopene are desirable as alternatives to time- and labor-intensive methods. Attenuated total reflectance infrared (ATR-IR) spectroscopy was used for quantification of lycopene in tomato varieties. Calibration models were developed by partial least-squares regression (PLSR) using quantitative measures of lycopene concentration from liquid chromatography as reference method. IR spectra showed a distinct marker band at 957 cm1 for trans Carbon-Hydrogen (CH) deformation vibration of lycopene. PLSR models predicted the lycopene content accurately and reproducibly with a correlation coefficient (σ) of 0.96 and standard error of cross-validation <0.80 mg/100 g. ATR-IR spectroscopy allowed for rapid, simple, and accurate determination of lycopene in tomatoes with minimal sample preparation. Results suggest that the ATR-IR method is applicable for high-throughput quantitative analysis and screening for lycopene in tomatoes.

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