Stopped-flow Fourier-transform infra-red spectrometric speciation of glycolic and lactic acids in cosmetic formulations

Salvador, Amparo; Peña, Miguel; Guárdia, Miguel de la

doi:10.1039/b100150g

Cited by 6 publications

(2 citation statements)

References 26 publications

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“…It provides a fast measurement of the spectrum and the signal/noise ratio advantageously compared to other instruments [44]. This technique has been used to quantify samples of pesticides [45][46][47][48][49], food [50][51][52], cosmetics [53,54], pharmaceutical products, and their main active ingredients [55][56][57][58][59], among others. However, just as with analytical techniques such as GC, there are very few works on the quantification of sorbitol and its derivatives by this technique.…”

Section: Introductionmentioning

confidence: 99%

Development of a Measurement System Using Infrared Spectroscopy-Attenuated Total Reflectance, Principal Component Analysis and Artificial Intelligence for the Safe Quantification of the Nucleating Agent Sorbitol in Food Packaging

Hernández-Fernández,

Martinez-Trespalacios,

Marquez

2024

Foods

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Sorbitol derivatives and other additives are commonly used in various products, such as packaging or food packaging, to improve their mechanical, physical, and optical properties. To accurately and precisely evaluate the efficacy of adding sorbitol-type nucleating agents to these articles, their quantitative determination is essential. This study systematically investigated the quantification of sorbitol-type nucleating agents in food packaging made from impact copolymers of polypropylene (PP) and polyethylene (PE) using attenuated total reflectance infrared spectroscopy (ATR-FTIR) together with analysis of principal components (PCA) and machine learning algorithms. The absorption spectra revealed characteristic bands corresponding to the C–O–C bond and hydroxyl groups attached to the cyclohexane ring of the molecular structure of sorbitol, providing crucial information for identifying and quantifying sorbitol derivatives. PCA analysis showed that with the selected FTIR spectrum range and only the first two components, 99.5% of the variance could be explained. The resulting score plot showed a clear pattern distinguishing different concentrations of the nucleating agent, affirming the predictability of concentrations based on an impact copolymer. The study then employed machine learning algorithms (NN, SVR) to establish prediction models, evaluating their quality using metrics such as RMSE, R2, and RMSECV. Hyperparameter optimization was performed, and SVR showed superior performance, achieving near-perfect predictions (R2 = 0.9999) with an RMSE of 0.100 for both calibration and prediction. The chosen SVR model features two hidden layers with 15 neurons each and uses the Adam algorithm, balanced precision, and computational efficiency. The innovative ATR-FTIR coupled SVR model presented a novel and rapid approach to accurately quantify sorbitol-type nucleating agents in polymer production processes for polymer research and in the analysis of nucleating agent derivatives. The analytical performance of this method surpassed traditional methods (PCR, NN).

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Section: Introductionmentioning

confidence: 99%

Development of a Measurement System Using Infrared Spectroscopy-Attenuated Total Reflectance, Principal Component Analysis and Artificial Intelligence for the Safe Quantification of the Nucleating Agent Sorbitol in Food Packaging

Hernández-Fernández,

Martinez-Trespalacios,

Marquez

2024

Foods

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“…Salvador et al. (8) showed that characterization of glycolic and lactic acids in cosmetic products using FTIR could greatly increase the ability to differentiate cosmetics. Small silicon carbide disks have been utilized to perform diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) measurements on relatively small quantity samples of forensic interest (9).…”

mentioning

confidence: 99%

Differentiation of Twenty‐One Glitter Lip‐Glosses by Pyrolysis Gas Chromatography/Mass Spectroscopy*

Zellner

Quarino

2009

Journal of Forensic Sciences

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Differentiation of 21 glitter lip-glosses from seven manufacturers was attempted by pyrolysis gas chromatography ⁄ mass spectroscopy. Samples were pyrolyzed on a ribbon probe at 800°C for 20 sec and analyzed with an Agilent Ò 6890N Network GC System and Agilent Ò 5973 Network Mass Selective Detector with MSD Productivity ChemStation Ò Data Analysis software. The total ion chromatograms obtained were examined and differences in the presence or absence of certain chromatographic peaks corresponding to certain pyrolysis products (e.g., styrene, cyclohexane) noted. In cases where the total ion chromatograms between lip-glosses were similar, select ion profiling was performed. Of the 21 lip-glosses, 15 were differentiated by either the total ion chromatograms alone or through select ion profiling. Considering that lip-glosses are typically worn by young women (who are disproportionately victims of sexual assault), this study offers the potential of being able to provide investigative leads in sexual assault investigations with evidentiary samples of this kind.

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Determination of glycolic acid in cosmetics by online liquid chromatography–Fourier transform infrared spectrometry

et al. 2008

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An isocratic online liquid chromatography Fourier transform infrared procedure has been developed for the determination of glycolic acid in cosmetics. The method involves the ultrasound-assisted extraction of glycolic acid from the samples with an acetonitrile:phosphate buffer (25 mM, pH 2.7) (3:97 v/v). The extracts were centrifuged and filtered before their injection into the chromatography system, which was equipped with a C18 column and used a flow rate of 150 microL min(-1). FTIR spectra were acquired using a time-resolved rapid scan mode. To calculate the chromatograms, the spectral area was integrated between 1288 and 1215 cm(-1), with baseline correction established between 1319 and 1150 cm(-1), after correcting for the eluent spectral background. Peak area values of the extracted sample chromatograms were interpolated from an external calibration curve. The method provided a limit of detection of 0.034 mg mL(-1) and a relative standard deviation of 6% for five measurements at the 0.174 mg mL(-1) concentration level. Recovery values obtained by spiking 400 mg of three commercially available samples with amounts of glycolic acid from 3.7 to 9.8 mg ranged between 99.6 and 101%. The results obtained for the commercial samples agree well with their declared concentrations. An attempt to directly determine glycolic acid by attenuated total reflectance measurements using partial least squares calibration showed that results were strongly influenced by compounds coextracted from the matrix.

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Stopped-flow Fourier-transform infra-red spectrometric speciation of glycolic and lactic acids in cosmetic formulations

Cited by 6 publications

References 26 publications

Development of a Measurement System Using Infrared Spectroscopy-Attenuated Total Reflectance, Principal Component Analysis and Artificial Intelligence for the Safe Quantification of the Nucleating Agent Sorbitol in Food Packaging

Development of a Measurement System Using Infrared Spectroscopy-Attenuated Total Reflectance, Principal Component Analysis and Artificial Intelligence for the Safe Quantification of the Nucleating Agent Sorbitol in Food Packaging

Differentiation of Twenty‐One Glitter Lip‐Glosses by Pyrolysis Gas Chromatography/Mass Spectroscopy*

Determination of glycolic acid in cosmetics by online liquid chromatography–Fourier transform infrared spectrometry

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