Valentina Notarstefano , Chiara Santoni , Eva Montanari , Francesco Paolo Busardò , Angelo Montana , Giulia Orilisi , Paolo Mariani , Elisabetta Giorgini
{"title":"评估死后间隔期的新方法:对人体玻璃体进行机器学习辅助的无标记 ATR-FTIR 分析。","authors":"Valentina Notarstefano , Chiara Santoni , Eva Montanari , Francesco Paolo Busardò , Angelo Montana , Giulia Orilisi , Paolo Mariani , Elisabetta Giorgini","doi":"10.1016/j.saa.2024.125326","DOIUrl":null,"url":null,"abstract":"<div><div>A crucial issue in forensics is determining the post-mortem interval (PMI), the time between death and the finding of a body. Despite various methods already employed for its estimation, only approximate values are currently achievable. Vitreous humor (VH) is an avascular tissue between the lens and the retina, mainly composed by a collagen fibers network, hyaluronic acid, and hyalocytes. Recently, it has received interest in forensic medicine, being easy to collect and susceptible to low microbiological contamination and putrefaction. Based on this evidence and thanks to the ability of Attenuated Total Reflectance – Fourier Transform InfraRed (ATR–FTIR) spectroscopy to perform fast analyses on a minimal sample amount, in this study, a new analytical approach to reliably estimate PMI is proposed combining ATR-FTIR analysis of VH human samples with multivariate statistical procedures, such as Principal Component Analysis (PCA) and Partial Least Squares-Discriminant Analysis (PLS-DA), for discriminant classification. Regression procedures, including Partial Least Squares Regression (PLSR), were performed: extremely positive results were obtained, and the most discriminant spectral features were highlighted (peaks at 1665, 1630, 1585, 1400, 1220, 1200, 1120, 854, 835, and 740 cm<sup>−1</sup>) and associated to PMI classes (average accuracy over 80 %). Specific and reliable markers able to correlate the macromolecular composition of VH with the PMI were identified, revealing a post-mortem protein degradation and amino acids deamination (decrease of proteins and increase of free amino acids and NH3), an increase of lactate, which diffuses from the retina to the VH, and changes in the hyaluronic acid component.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"327 ","pages":"Article 125326"},"PeriodicalIF":4.3000,"publicationDate":"2024-10-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"A new approach to assess post-mortem interval: A machine learning-assisted label-free ATR-FTIR analysis of human vitreous humor\",\"authors\":\"Valentina Notarstefano , Chiara Santoni , Eva Montanari , Francesco Paolo Busardò , Angelo Montana , Giulia Orilisi , Paolo Mariani , Elisabetta Giorgini\",\"doi\":\"10.1016/j.saa.2024.125326\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>A crucial issue in forensics is determining the post-mortem interval (PMI), the time between death and the finding of a body. Despite various methods already employed for its estimation, only approximate values are currently achievable. Vitreous humor (VH) is an avascular tissue between the lens and the retina, mainly composed by a collagen fibers network, hyaluronic acid, and hyalocytes. Recently, it has received interest in forensic medicine, being easy to collect and susceptible to low microbiological contamination and putrefaction. Based on this evidence and thanks to the ability of Attenuated Total Reflectance – Fourier Transform InfraRed (ATR–FTIR) spectroscopy to perform fast analyses on a minimal sample amount, in this study, a new analytical approach to reliably estimate PMI is proposed combining ATR-FTIR analysis of VH human samples with multivariate statistical procedures, such as Principal Component Analysis (PCA) and Partial Least Squares-Discriminant Analysis (PLS-DA), for discriminant classification. Regression procedures, including Partial Least Squares Regression (PLSR), were performed: extremely positive results were obtained, and the most discriminant spectral features were highlighted (peaks at 1665, 1630, 1585, 1400, 1220, 1200, 1120, 854, 835, and 740 cm<sup>−1</sup>) and associated to PMI classes (average accuracy over 80 %). Specific and reliable markers able to correlate the macromolecular composition of VH with the PMI were identified, revealing a post-mortem protein degradation and amino acids deamination (decrease of proteins and increase of free amino acids and NH3), an increase of lactate, which diffuses from the retina to the VH, and changes in the hyaluronic acid component.</div></div>\",\"PeriodicalId\":433,\"journal\":{\"name\":\"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy\",\"volume\":\"327 \",\"pages\":\"Article 125326\"},\"PeriodicalIF\":4.3000,\"publicationDate\":\"2024-10-24\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S1386142524014926\",\"RegionNum\":2,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q1\",\"JCRName\":\"SPECTROSCOPY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S1386142524014926","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"SPECTROSCOPY","Score":null,"Total":0}
A new approach to assess post-mortem interval: A machine learning-assisted label-free ATR-FTIR analysis of human vitreous humor
A crucial issue in forensics is determining the post-mortem interval (PMI), the time between death and the finding of a body. Despite various methods already employed for its estimation, only approximate values are currently achievable. Vitreous humor (VH) is an avascular tissue between the lens and the retina, mainly composed by a collagen fibers network, hyaluronic acid, and hyalocytes. Recently, it has received interest in forensic medicine, being easy to collect and susceptible to low microbiological contamination and putrefaction. Based on this evidence and thanks to the ability of Attenuated Total Reflectance – Fourier Transform InfraRed (ATR–FTIR) spectroscopy to perform fast analyses on a minimal sample amount, in this study, a new analytical approach to reliably estimate PMI is proposed combining ATR-FTIR analysis of VH human samples with multivariate statistical procedures, such as Principal Component Analysis (PCA) and Partial Least Squares-Discriminant Analysis (PLS-DA), for discriminant classification. Regression procedures, including Partial Least Squares Regression (PLSR), were performed: extremely positive results were obtained, and the most discriminant spectral features were highlighted (peaks at 1665, 1630, 1585, 1400, 1220, 1200, 1120, 854, 835, and 740 cm−1) and associated to PMI classes (average accuracy over 80 %). Specific and reliable markers able to correlate the macromolecular composition of VH with the PMI were identified, revealing a post-mortem protein degradation and amino acids deamination (decrease of proteins and increase of free amino acids and NH3), an increase of lactate, which diffuses from the retina to the VH, and changes in the hyaluronic acid component.
期刊介绍:
Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy (SAA) is an interdisciplinary journal which spans from basic to applied aspects of optical spectroscopy in chemistry, medicine, biology, and materials science.
The journal publishes original scientific papers that feature high-quality spectroscopic data and analysis. From the broad range of optical spectroscopies, the emphasis is on electronic, vibrational or rotational spectra of molecules, rather than on spectroscopy based on magnetic moments.
Criteria for publication in SAA are novelty, uniqueness, and outstanding quality. Routine applications of spectroscopic techniques and computational methods are not appropriate.
Topics of particular interest of Spectrochimica Acta Part A include, but are not limited to:
Spectroscopy and dynamics of bioanalytical, biomedical, environmental, and atmospheric sciences,
Novel experimental techniques or instrumentation for molecular spectroscopy,
Novel theoretical and computational methods,
Novel applications in photochemistry and photobiology,
Novel interpretational approaches as well as advances in data analysis based on electronic or vibrational spectroscopy.