Application of calibration chemometrics methods and multivariate curve resolution in Raman spectroscopy for qualitative, quantitative and polymorphism analyses in medicines

• Grant number: 10/16520-5
• Support Opportunities: Regular Research Grants
• Start date: May 01, 2011
• End date: April 30, 2013
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Analytical Chemistry
• Principal Investigator: Renato Lajarim Carneiro
• Grantee: Renato Lajarim Carneiro
• Host Institution: Centro de Ciências Exatas e de Tecnologia (CCET). Universidade Federal de São Carlos (UFSCAR). São Carlos , SP, Brazil
• Associated researchers: Edenir Rodrigues Pereira Filho

Abstract

Raman spectroscopy present high chemical selectivity, which greatly promotes the application of curve resolution methods allowing the simultaneous quantification/qualification of excipients and active pharmaceutical ingredients (APIs) in medicines. When compared with the High Performance Liquid Chromatography, Raman spectroscopy shows analytical advantages such as high speed, low cost and no waste generation. The aim of this project will be developing of analytical methods for quantification/qualification of API, excipients and polymorphs using Raman spectroscopy. Chemometric calibration techniques such as interval Partial Least Squares, Principal Component Regression (PCR and iPLS, respectively) and Multivariate Curve Resolution by Alternating Least Squares (MCR-ALS) will be evaluated. It will be performed three experimental conditions: simultaneous quantification of excipients and API by using direct spectral deconvolution; simultaneous quantification of excipients and API by using of mixture experimental design for calibration and; quantification of synthetic mixtures of API polymorphs. Raman spectroscopy and chemometric techniques allow for technological advancement in the quality control of pharmaceuticals company, so partnerships will be sought. This project aims to get necessary structure to initiate the activities of the new research group entitled "Laboratory of Chemometrics - Labqui" located in the Department of Chemistry of Federal University of São Carlos. (AU)

Scientific publications

(28)

(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)

ALVARENGA, JR., BENEDITO ROBERTO; NERES XAVIER, FELIPE AUGUSTO; FELIPE SOARES, FREDERICO LUIS; CARNEIRO, RENATO LAJARIM. Thermal Stability Assessment of Vegetable Oils by Raman Spectroscopy and Chemometrics. FOOD ANALYTICAL METHODS, v. 11, n. 7, SI, p. 1969-1976, JUL 2018. (17/13095-0, 10/16520-5)

ARDILA, JORGE ARMANDO; FUNARI, CRISTIANO SOLEO; ANDRADE, ANDRE MARQUES; CAVALHEIRO, ALBERTO JOSE; CARNEIRO, RENATO LAJARIM. Cluster analysis of commercial samples of Bauhinia spp. using HPLC-UV/PDA and MCR-ALS/PCA without peak alignment procedure. Phytochemical Analysis, v. 26, n. 5, p. 367-373, SEP-OCT 2015. (13/07600-3, 12/15844-7, 10/16520-5)

CHAVES, T. F.; SOARES, F. L. F.; CARDOSO, D.; CARNEIRO, R. L.. Monitoring of the crystallization of zeolite LTA using Raman and chemometric tools. ANALYST, v. 140, n. 3, p. 854-859, 2015. (10/16520-5)

FELIPE SOARES, FREDERICO LUIS; ARDILA, JORGE ARMANDO; CARNEIRO, RENATO LAJARIM. Thin-layer chromatography-surface-enhanced Raman spectroscopy and chemometric tools applied to Pilsner beer fingerprint analysis. Journal of Raman Spectroscopy, v. 48, n. 7, p. 943-950, JUL 2017. (13/24941-9, 10/16520-5)

ALVARENGA JUNIOR, BENEDITO ROBERTO; FELIPE SOARES, FREDERICO LUIS; ARDILA, JORGE ARMANDO; CUADRADO DURANGO, LUIS GUILLERMO; FORIM, MOACIR ROSSI; CARNEIRO, RENATO LAJARIM. Determination of B-complex vitamins in pharmaceutical formulations by surface-enhanced Raman spectroscopy. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, v. 188, p. 589-595, JAN 5 2018. (10/16520-5)

DOS SANTOS FARIAS, MARCO ANTONIO; FELIPE SOARES, FREDERICO LUIS; CARNEIRO, RENATO LAJARIM. Crystalline phase transition of ezetimibe in final product, after packing, promoted by the humidity of excipients: Monitoring and quantification by Raman spectroscopy. Journal of Pharmaceutical and Biomedical Analysis, v. 121, p. 209-214, MAR 20 2016. (13/24941-9, 10/16520-5)

FERREIRA, GABRIELLA R.; SOARES, FREDERICO L. F.; CARNEIRO, RENATO L.; UMPIERRE, ALEXANDRE P.; MACHADO, FABRICIO. Evaluation of conversion during the synthesis of aluminum (III) methacrylate-based copolymers using Raman spectroscopy and multivariate curve resolution. Microchemical Journal, v. 123, p. 62-69, NOV 2015. (10/16520-5)

FARIAS, MARCO; CARNEIRO, RENATO. Simultaneous Quantification of Three Polymorphic Forms of Carbamazepine in the Presence of Excipients Using Raman Spectroscopy. Molecules, v. 19, n. 9, p. 14128-14138, SEP 2014. (10/16520-5)

COLOMBO, RENATA; FERREIRA, TANARE C. R.; ALVES, SUELLEN A.; CARNEIRO, RENATO L.; LANZA, MARCOS R. V.. Application of the response surface and desirability design to the Lambda-cyhalothrin degradation using photo-Fenton reaction. Journal of Environmental Management, v. 118, p. 32-39, MAR 30 2013. (07/08314-3, 07/04759-0, 10/16520-5)

SALLUM, LORIZ FRANCISCO; FELIPE SOARES, FREDERICO LUIS; ARDILA, JORGE ARMANDO; CARNEIRO, RENATO LAJARIM. Optimization of SERS scattering by Ag-NPs-coated filter paper for quantification of nicotinamide in a cosmetic formulation. Talanta, v. 118, p. 353-358, JAN 15 2014. (12/04321-3, 10/16520-5)

FUNARI, CRISTIANO SOLEO; CARNEIRO, RENATO LAJARIM; ANDRADE, ANDRE MARQUES; HILDER, EMILY FRANCES; CAVALHEIRO, ALBERTO JOSE. Green chromatographic fingerprinting: An environmentally friendly approach for the development of separation methods for fingerprinting complex matrices. JOURNAL OF SEPARATION SCIENCE, v. 37, n. 1-2, p. 37-44, JAN 2014. (12/15844-7, 10/16520-5)

SALLUM, LORIZ FRANCISCO; FELIPE SOARES, FREDERICO LUIS; ARDILA, JORGE ARMANDO; CARNEIRO, RENATO LAJARIM. Determination of acetylsalicylic acid in commercial tablets by SERS using silver nanoparticle-coated filter paper. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, v. 133, p. 107-111, DEC 10 2014. (12/04321-3, 10/16520-5)

CARNEIRO, RENATO L.; DE MELO, CRISTIANE C.; DE ALVARENGA JR, BENEDITO R.; OWOYEMI, BOLAJI C. DAYO; ELLENA, JAVIER; DA SILVA, CECILIA C. P.. Mechanochemical synthesis and characterization of a novel AAs-Flucytosine drug-drug cocrystal: A versatile model system for green approaches. Journal of Molecular Structure, v. 1251, MAR 5 2022. (10/16520-5, 17/13095-0)

SOARES, FREDERICO LUIS FELIPE; ALVARENGA JR, BENEDITO ROBERTO DE ALVARENGA; CARNEIRO, RENATO LAJARIM. SERS-TLC Device for Simultaneous Determination of Sulfamethoxazole and Trimethoprim in Milk. CHEMOSENSORS, v. 10, n. 12, p. 16-pg., 2022-12-01. (10/16520-5, 17/13095-0)

ARDILA, JORGE ARMANDO; FUNARI, CRISTIANO SOLEO; ANDRADE, ANDRE MARQUES; CAVALHEIRO, ALBERTO JOSE; CARNEIRO, RENATO LAJARIM. Cluster analysis of commercial samples of Bauhinia spp. using HPLC-UV/PDA and MCR-ALS/PCA without peak alignment procedure. Phytochemical Analysis, v. 26, n. 5, p. 7-pg., 2015-09-01. (12/15844-7, 10/16520-5, 13/07600-3)

SOARES, FREDERICO L. F.; CARNEIRO, RENATO L.. In-line monitoring of cocrystallization process and quantification of carbamazepine-nicotinamide cocrystal using Raman spectroscopy and chemometric tools. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, v. 180, p. 1-8, JUN 5 2017. (10/16520-5)

ARDILA, JORGE ARMANDO; FELIPE SOARES, FREDERICO LUIS; DOS SANTOS FARIAS, MARCO ANTONIO; CARNEIRO, RENATO LAJARIM. Characterization of Gasoline by Raman Spectroscopy with Chemometric Analysis. Analytical Letters, v. 50, n. 7, p. 1126-1138, 2017. (10/16520-5)

FUNARI, CRISTIANO SOLEO; CARNEIRO, RENATO LAJARIM; CREESE, MARI EGENESS; LEME, GABRIEL MAZZI; CAYALHEIRO, ALBERTO JOSE; HILDER, EMILY FRANCES. On Track for a Truly Green Propolis-Fingerprinting Propolis Samples from Seven Countries by Means of a Fully Green Approach. ACS SUSTAINABLE CHEMISTRY & ENGINEERING, v. 4, n. 12, p. 7110-7117, DEC 2016. (10/18840-7, 13/07600-3, 12/15844-7, 10/16520-5)

DAYO OWOYEMI, BOLAJI C.; DA SILVA, CECILIA C. P.; DINIZ, LUAN F.; SOUZA, MATHEUS S.; ELLENA, JAVIER; CARNEIRO, RENATO L.. Fluconazolium oxalate: synthesis and structural characterization of a highly soluble crystalline form. CrystEngComm, v. 21, n. 7, p. 1114-1121, FEB 21 2019. (15/25694-0, 10/16520-5)

OWOYEMI, BOLAJI C. DAYO; DA SILVA, CECILIA C. P.; SOUZA, MATHEUS S.; DINIZ, LUAN F.; ELLENA, JAVIER; CARNEIRO, RENATO L.. Fluconazole: Synthesis and Structural Characterization of Four New Pharmaceutical Cocrystal Forms. Crystal Growth & Design, v. 19, n. 2, p. 648-657, FEB 2019. (15/25694-0, 10/16520-5)

FELIPE SOARES, FREDERICO LUIS; CARNEIRO, RENATO LAJARIM. Evaluation of analytical tools and multivariate methods for quantification of co-former crystals in ibuprofen-nicotinamide co-crystals. Journal of Pharmaceutical and Biomedical Analysis, v. 89, p. 166-175, FEB 15 2014. (10/16520-5)

SOARES, FREDERICO L. F.; CARNEIRO, RENATO L.. Green Synthesis of Ibuprofen-Nicotinamide Cocrystals and In-Line Evaluation by Raman Spectroscopy. Crystal Growth & Design, v. 13, n. 4, p. 1510-1517, APR 2013. (10/16520-5)

DE MENEZES, DANIELA R.; CARNEIRO, RENATO L.. Univariate vs. Multivariate Calibration in the Quantification of Carbamazepine in Tablets by Raman Spectroscopy using PCA as Spectral Selection Tool. Latin American Journal of Pharmacy, v. 31, n. 9, p. 1341-1347, 2012. (10/16520-5)

PILON, ALAN CESAR; CARNEIRO, R. L.; CARNEVALE NETO, F.; BOLZANI, VANDERLAN DA S.; CASTRO-GAMBOA, I.. Interval Multivariate Curve Resolution in the Dereplication of HPLC-DAD Data from Jatropha gossypifolia. Phytochemical Analysis, v. 24, n. 4, p. 401-406, JUL-AUG 2013. (03/02176-7, 10/16520-5)

DA SILVA, CECILIA C. P.; DAYO OWOYEMI, BOLAJI C.; ALVARENGA-JR, BENEDITO R.; ALVAREZ, NATALIA; ELLENA, JAVIER; CARNEIRO, RENATO L.. Synthesis and solid-state characterization of diclofenac imidazolium monohydrate: an imidazolium pharmaceutical ionic liquid. CrystEngComm, v. 22, n. 32, p. 5345-5354, AUG 28 2020. (17/13095-0, 10/16520-5)

ALVARENGA, BENEDITO ROBERTO, JR.; NERES XAVIER, FELIPE AUGUSTO; FELIPE SOARES, FREDERICO LUIS; CARNEIRO, RENATO LAJARIM. Thermal Stability Assessment of Vegetable Oils by Raman Spectroscopy and Chemometrics. FOOD ANALYTICAL METHODS, v. 11, n. 7, p. 8-pg., 2018-07-01. (17/13095-0, 10/16520-5)

ARDILA, JORGE ARMANDO; DE ALVARENGA JUNIOR, BENEDITO ROBERTO; DURANGO, LUIS CUADRADO; FELIPE SOARES, FREDERICO LUIS; PERLATTI, BRUNO; CARDOSO, JOSIANE DE OLIVEIRA; OLIVEIRA, REGINA VINCENZI; FORIM, MOACIR ROSSI; CARNEIRO, RENATO LAJARIM. Design of experiments applied to stress testing of pharmaceutical products: A case study of Albendazole. European Journal of Pharmaceutical Sciences, v. 165, OCT 1 2021. (17/13095-0, 10/16520-5)

CARNEIRO, RENATO LAJARIM; COAN, VITOR PAULIN. Combination of FTIR, liquid-liquid aqueous partition and chemometric methods in the identification of tampered gasoline. BRAZILIAN JOURNAL OF ANALYTICAL CHEMISTRY, v. 2, n. 7, p. 8-pg., 2012-01-01. (10/16520-5)