Quantitative <sup>1</sup>H and <sup>13</sup>C NMR and Chemometric Assessment of <sup>13</sup>C NMR Data: Application to Anabolic Steroid Formulations
This study investigates the potential of <sup>1</sup>H and <sup>13</sup>C NMR for the characterization and classification of anabolic androgenic steroids (AASs) in various formulations. First, twenty AAS formulations, including tablets, capsules, and injectable solutions, wer...
Saved in:
| Main Authors: | , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2025-05-01
|
| Series: | Molecules |
| Subjects: | |
| Online Access: | https://www.mdpi.com/1420-3049/30/9/2060 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1850136287591268352 |
|---|---|
| author | Stéphane Balayssac Gaëtan Assemat Saïda Danoun Myriam Malet-Martino Véronique Gilard |
| author_facet | Stéphane Balayssac Gaëtan Assemat Saïda Danoun Myriam Malet-Martino Véronique Gilard |
| author_sort | Stéphane Balayssac |
| collection | DOAJ |
| description | This study investigates the potential of <sup>1</sup>H and <sup>13</sup>C NMR for the characterization and classification of anabolic androgenic steroids (AASs) in various formulations. First, twenty AAS formulations, including tablets, capsules, and injectable solutions, were analyzed using <sup>1</sup>H NMR for the qualitative identification and quantification of active compounds. The results revealed discrepancies between the labeled and detected substances in several samples, highlighting issues related to product mislabeling and potential health risks. Then, twelve oil-based injectable formulations were examined using <sup>13</sup>C NMR, demonstrating its effectiveness in differentiating and quantifying closely related steroid structures that cannot be discriminated with <sup>1</sup>H NMR. A chemometric approach from <sup>13</sup>C NMR data, based on a principal component analysis (PCA) and hierarchical cluster analysis (HCA), enabled the classification of samples and the identification of key active ingredients. |
| format | Article |
| id | doaj-art-eb8281f36bfd450bb73ac16a2e2482aa |
| institution | OA Journals |
| issn | 1420-3049 |
| language | English |
| publishDate | 2025-05-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj-art-eb8281f36bfd450bb73ac16a2e2482aa2025-08-20T02:31:11ZengMDPI AGMolecules1420-30492025-05-01309206010.3390/molecules30092060Quantitative <sup>1</sup>H and <sup>13</sup>C NMR and Chemometric Assessment of <sup>13</sup>C NMR Data: Application to Anabolic Steroid FormulationsStéphane Balayssac0Gaëtan Assemat1Saïda Danoun2Myriam Malet-Martino3Véronique Gilard4Laboratoire Softmat, CNRS UMR 5623, Université de Toulouse, F-31062 Toulouse, FranceLaboratoire SPCMIB, CNRS UMR 5068, Université de Toulouse, F-31062 Toulouse, FranceLaboratoire SPCMIB, CNRS UMR 5068, Université de Toulouse, F-31062 Toulouse, FranceLaboratoire SPCMIB, CNRS UMR 5068, Université de Toulouse, F-31062 Toulouse, FranceLaboratoire Softmat, CNRS UMR 5623, Université de Toulouse, F-31062 Toulouse, FranceThis study investigates the potential of <sup>1</sup>H and <sup>13</sup>C NMR for the characterization and classification of anabolic androgenic steroids (AASs) in various formulations. First, twenty AAS formulations, including tablets, capsules, and injectable solutions, were analyzed using <sup>1</sup>H NMR for the qualitative identification and quantification of active compounds. The results revealed discrepancies between the labeled and detected substances in several samples, highlighting issues related to product mislabeling and potential health risks. Then, twelve oil-based injectable formulations were examined using <sup>13</sup>C NMR, demonstrating its effectiveness in differentiating and quantifying closely related steroid structures that cannot be discriminated with <sup>1</sup>H NMR. A chemometric approach from <sup>13</sup>C NMR data, based on a principal component analysis (PCA) and hierarchical cluster analysis (HCA), enabled the classification of samples and the identification of key active ingredients.https://www.mdpi.com/1420-3049/30/9/2060NMRchemometricssteroidsubstandard drug |
| spellingShingle | Stéphane Balayssac Gaëtan Assemat Saïda Danoun Myriam Malet-Martino Véronique Gilard Quantitative <sup>1</sup>H and <sup>13</sup>C NMR and Chemometric Assessment of <sup>13</sup>C NMR Data: Application to Anabolic Steroid Formulations Molecules NMR chemometrics steroid substandard drug |
| title | Quantitative <sup>1</sup>H and <sup>13</sup>C NMR and Chemometric Assessment of <sup>13</sup>C NMR Data: Application to Anabolic Steroid Formulations |
| title_full | Quantitative <sup>1</sup>H and <sup>13</sup>C NMR and Chemometric Assessment of <sup>13</sup>C NMR Data: Application to Anabolic Steroid Formulations |
| title_fullStr | Quantitative <sup>1</sup>H and <sup>13</sup>C NMR and Chemometric Assessment of <sup>13</sup>C NMR Data: Application to Anabolic Steroid Formulations |
| title_full_unstemmed | Quantitative <sup>1</sup>H and <sup>13</sup>C NMR and Chemometric Assessment of <sup>13</sup>C NMR Data: Application to Anabolic Steroid Formulations |
| title_short | Quantitative <sup>1</sup>H and <sup>13</sup>C NMR and Chemometric Assessment of <sup>13</sup>C NMR Data: Application to Anabolic Steroid Formulations |
| title_sort | quantitative sup 1 sup h and sup 13 sup c nmr and chemometric assessment of sup 13 sup c nmr data application to anabolic steroid formulations |
| topic | NMR chemometrics steroid substandard drug |
| url | https://www.mdpi.com/1420-3049/30/9/2060 |
| work_keys_str_mv | AT stephanebalayssac quantitativesup1suphandsup13supcnmrandchemometricassessmentofsup13supcnmrdataapplicationtoanabolicsteroidformulations AT gaetanassemat quantitativesup1suphandsup13supcnmrandchemometricassessmentofsup13supcnmrdataapplicationtoanabolicsteroidformulations AT saidadanoun quantitativesup1suphandsup13supcnmrandchemometricassessmentofsup13supcnmrdataapplicationtoanabolicsteroidformulations AT myriammaletmartino quantitativesup1suphandsup13supcnmrandchemometricassessmentofsup13supcnmrdataapplicationtoanabolicsteroidformulations AT veroniquegilard quantitativesup1suphandsup13supcnmrandchemometricassessmentofsup13supcnmrdataapplicationtoanabolicsteroidformulations |