A Study of the Interactions of Heavy Metals in Dairy Matrices Using Fourier Transform Infrared Spectroscopy, Chemometric, and In Silico Analysis
Heavy metals are among the toxic substances longest recognized by man. Today, due to the myriad sources of exposure, such as contaminated water, food, or air, they have become a major public health problem. This work presents the effects manifested in the infrared spectrum behavior caused by the pre...
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| Format: | Article |
| Language: | English |
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MDPI AG
2023-05-01
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| Series: | Foods |
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| Online Access: | https://www.mdpi.com/2304-8158/12/9/1919 |
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| author | Alfredo C. Benítez-Rojas María E. Jaramillo-Flores Orlando Zaca-Moran Israel Quiroga-Montes Raúl J. Delgado-Macuil |
| author_facet | Alfredo C. Benítez-Rojas María E. Jaramillo-Flores Orlando Zaca-Moran Israel Quiroga-Montes Raúl J. Delgado-Macuil |
| author_sort | Alfredo C. Benítez-Rojas |
| collection | DOAJ |
| description | Heavy metals are among the toxic substances longest recognized by man. Today, due to the myriad sources of exposure, such as contaminated water, food, or air, they have become a major public health problem. This work presents the effects manifested in the infrared spectrum behavior caused by the presence of Cd<sup>2+</sup>, Cr<sup>6+</sup>, and Pb<sup>2+</sup> at different concentrations in three different matrices: water, casein, and milk; observing that the spectral modifications in the regions of different vibrational modes of nucleophilic groups such as -OH, COO- and NH<sub>2</sub> depending on the nature of the metal and its concentration. These findings were correlated in-silico using optimized models in Gabedit software and structural optimization was performed with MOPAC 2016 showing stable structures between the metals and Gln, Hys, Glu, and Phe of casein. By applying chemometrics (Principal Component Analysis), it was possible to observe a good correlation between the experimental data and to discriminate between the type of metal, the matrix that contains it, and the concentration could be represented through linear models that showed adjustments with a value of r<sup>2</sup> ≥ 0.95. |
| first_indexed | 2024-03-11T04:17:57Z |
| format | Article |
| id | doaj.art-35367a4e94124fe1a5e108e3518d9459 |
| institution | Directory Open Access Journal |
| issn | 2304-8158 |
| language | English |
| last_indexed | 2024-03-11T04:17:57Z |
| publishDate | 2023-05-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Foods |
| spelling | doaj.art-35367a4e94124fe1a5e108e3518d94592023-11-17T22:56:38ZengMDPI AGFoods2304-81582023-05-01129191910.3390/foods12091919A Study of the Interactions of Heavy Metals in Dairy Matrices Using Fourier Transform Infrared Spectroscopy, Chemometric, and In Silico AnalysisAlfredo C. Benítez-Rojas0María E. Jaramillo-Flores1Orlando Zaca-Moran2Israel Quiroga-Montes3Raúl J. Delgado-Macuil4Centro de Investigación en Biotecnología Aplicada, Instituto Politécnico Nacional, Santa Inés Tecuexcomac 90700, MéxicoIngeniería Bioquímica, Escuela Nacional de Ciencias Biológicas (ENCB), Instituto Politécnico Nacional, México City 07738, MéxicoCentro de Investigación en Biotecnología Aplicada, Instituto Politécnico Nacional, Santa Inés Tecuexcomac 90700, MéxicoUniversidad Popular Autónoma del Estado de Puebla (UPAEP) A.C., 21 sur #1103, Barrio de Santiago, Puebla 72410, MéxicoCentro de Investigación en Biotecnología Aplicada, Instituto Politécnico Nacional, Santa Inés Tecuexcomac 90700, MéxicoHeavy metals are among the toxic substances longest recognized by man. Today, due to the myriad sources of exposure, such as contaminated water, food, or air, they have become a major public health problem. This work presents the effects manifested in the infrared spectrum behavior caused by the presence of Cd<sup>2+</sup>, Cr<sup>6+</sup>, and Pb<sup>2+</sup> at different concentrations in three different matrices: water, casein, and milk; observing that the spectral modifications in the regions of different vibrational modes of nucleophilic groups such as -OH, COO- and NH<sub>2</sub> depending on the nature of the metal and its concentration. These findings were correlated in-silico using optimized models in Gabedit software and structural optimization was performed with MOPAC 2016 showing stable structures between the metals and Gln, Hys, Glu, and Phe of casein. By applying chemometrics (Principal Component Analysis), it was possible to observe a good correlation between the experimental data and to discriminate between the type of metal, the matrix that contains it, and the concentration could be represented through linear models that showed adjustments with a value of r<sup>2</sup> ≥ 0.95.https://www.mdpi.com/2304-8158/12/9/1919FTIRheavy metalcaseinmilkdairy products |
| spellingShingle | Alfredo C. Benítez-Rojas María E. Jaramillo-Flores Orlando Zaca-Moran Israel Quiroga-Montes Raúl J. Delgado-Macuil A Study of the Interactions of Heavy Metals in Dairy Matrices Using Fourier Transform Infrared Spectroscopy, Chemometric, and In Silico Analysis Foods FTIR heavy metal casein milk dairy products |
| title | A Study of the Interactions of Heavy Metals in Dairy Matrices Using Fourier Transform Infrared Spectroscopy, Chemometric, and In Silico Analysis |
| title_full | A Study of the Interactions of Heavy Metals in Dairy Matrices Using Fourier Transform Infrared Spectroscopy, Chemometric, and In Silico Analysis |
| title_fullStr | A Study of the Interactions of Heavy Metals in Dairy Matrices Using Fourier Transform Infrared Spectroscopy, Chemometric, and In Silico Analysis |
| title_full_unstemmed | A Study of the Interactions of Heavy Metals in Dairy Matrices Using Fourier Transform Infrared Spectroscopy, Chemometric, and In Silico Analysis |
| title_short | A Study of the Interactions of Heavy Metals in Dairy Matrices Using Fourier Transform Infrared Spectroscopy, Chemometric, and In Silico Analysis |
| title_sort | study of the interactions of heavy metals in dairy matrices using fourier transform infrared spectroscopy chemometric and in silico analysis |
| topic | FTIR heavy metal casein milk dairy products |
| url | https://www.mdpi.com/2304-8158/12/9/1919 |
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