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Combined FTIR and X-ray diffraction for estimating heat-induced metric skeletal changes using chemosteometric
D Gonçalves1, G Piga2, A R Vassalo3
1Archaeosciences Laboratory, Cultural Heritage I.P. (LARC/BIOPOLIS/InBIO), Calçada do Mirante à Ajuda n.° 10A, 1300-418 Lisbon, Portugal; Centre for Functional Ecology, Laboratory of Forensic Anthropology, Department of Life Sciences, University of Coimbra, Calçada Martim de Freitas, Coimbra 3000-456, Portugal; Research Centre for Anthropology and Health (CIAS), University of Coimbra, Calçada Martim de Freitas, 3004-456 Coimbra, Portugal.
Chemosteometry using Fourier-transform infrared spectroscopy (FTIR) and X-ray diffraction (XRD) can predict heat-induced bone shrinkage. This method offers advantages over standard shrinkage correction factors for forensic analysis.
Area of Science:
- Forensic Anthropology
- Materials Science
- Biomaterials
Background:
- Heat-induced changes in human bone are critical in forensic investigations.
- Previous chemosteometric models using FTIR showed promise for predicting these changes.
- Integrating additional data sources like XRD could improve predictive accuracy.
Purpose of the Study:
- To explore the potential of chemosteometry by combining Fourier-transform infrared spectroscopy (FTIR) and powder X-ray diffraction (XRD) data.
- To develop and evaluate regression models for predicting heat-induced metric changes in human bone.
- To compare the accuracy of chemosteometric models with traditional shrinkage correction factors.
Main Methods:
- Human bone samples from six individuals were analyzed using FTIR-attenuated total reflectance (ATR) and XRD before and after experimental burning.
- Chemometric regression models were built using FTIR and XRD data to predict percentage changes in bone dimensions.
- Model predictions were compared against actual measured metric changes.
Main Results:
- Significant correlations were found between heat-induced changes and specific FTIR bands (hydroxyapatite OH stretch) and XRD crystallite size.
- Regression models achieved adjusted R-squared values between 0.20 and 0.68, with mean absolute errors (MAE) from 2.59 to 4.22 percentage points.
- Models based solely on bone dimensions sometimes outperformed chemosteometric models, indicating bone type variability; however, chemosteometry showed advantages over fixed correction factors.
Conclusions:
- Chemosteometry offers an objective, case-by-case method for predicting heat-induced bone shrinkage.
- While combining FTIR and XRD data showed some benefits, its impact varied depending on the bone subsample.
- The chemosteometric approach presents clear advantages over the less precise shrinkage correction factor method in forensic contexts.
