ASCA-SHAP在温度依赖性变化下对PMI相关角膜ATR-FTIR光谱带的双重筛查
ASCA-SHAP dual screening of PMI-related corneal ATR-FTIR spectral bands under temperature-dependent variation.
摘要(中文译文)
死后间隔时间（postmortem interval，PMI）的推断是法医病理学中长期存在的科学难题，其准确性易受环境条件影响。环境温度可影响角膜组织脱水、水分迁移及生物大分子降解等过程，从而改变死后角膜的光谱演化特征。因此，PMI与光谱特征之间的关系可能随温度条件而变化。本研究采集了144只大鼠角膜匀浆样本在三种受控温度条件（4°C、20°C和30°C）及六个PMI时间点（0、6、12、24、36和48 h）下的衰减全反射傅里叶变换红外光谱（ATR-FTIR）。首先，针对不同温度组及合并数据分别建立偏最小二乘回归（PLSR）模型，以比较不同温度条件下PMI-光谱关系的可建模性；随后，采用方差同步成分分析（ANOVA-simultaneous component analysis，ASCA）将光谱变异分解为PMI、温度及PMI × 温度交互效应，并基于PLSR线性系数，利用SHapley加法解释（SHAP）及其他等效贡献分析方法进行双重筛选。结果表明，单温度模型的模型性能优于合并模型，提示温度影响PMI与光谱之间的关系。ASCA结果表明，PMI、温度及PMI × 温度交互效应分别解释了总光谱变异的27.38%、5.94%和21.57%。较高的交互效应提示温度不仅引入恒定的背景差异，还改变了与PMI相关的光谱演化轨迹。在此基础上，本研究构建了一种整合ASCA效应分解与SHAP贡献分析的双重筛选策略，以识别温度依赖性变化下可解释的PMI相关光谱波段。通过该筛选框架，共识别出56个波数，并合并为9个连续候选光谱波段。这些光谱波段主要与蛋白质、酰胺区、羰基及指纹区分子变化相关，提示其可能反映死后角膜的分子降解过程。上述光谱波段在当前受控条件下表现出较强的PMI相关效应、相对较低的温度主效应以及较为一致的跨温度变化趋势。然而，不应将其解释为完全不受温度影响的完全独立生物标志物。本研究提出的ASCA-SHAP双重筛选框架可为跨温度且可解释的角膜PMI模型提供候选光谱特征。
Abstract
The estimation of postmortem interval (PMI) is a long-standing scientific challenge in forensic pathology, and its accuracy is susceptible to environmental conditions. Environmental temperature can affect processes such as corneal tissue dehydration, water migration, and degradation of biological macromolecules, altering the spectral evolution characteristics of the cornea after death. Therefore, the relationship between PMI and spectral features may change with temperature conditions. This study collected attenuated total reflectance Fourier-transform infrared spectroscopy (ATR-FTIR) spectra of 144 rat corneal homogenate samples under three controlled temperature conditions (4°C, 20°C, and 30°C) and six PMI time points (0, 6, 12, 24, 36, and 48 h). Firstly, partial least squares regression (PLSR) models were established for different temperature groups and combined data to compare the modellability of the PMI-spectral relationship under different temperature conditions; subsequently, variance-synchronized component analysis (ANOVA-simultaneous component analysis, ASCA) was used to decompose spectral variations into PMI, temperature, and PMI × temperature interaction effects, and dual screening was conducted using SHapley Additive exPlanations (SHAP) and other equivalent contribution analyses based on PLSR linear coefficients. The results showed that the single-temperature model was superior model performance to the combined, suggesting that temperature affects the relationship between PMI and spectra. The ASCA results indicated that PMI, temperature, and PMI × temperature interaction effects explained 27.38%, 5.94%, and 21.57% of the total spectral variation, respectively. The higher interaction effect suggests that temperature does not merely introduce constant background differences but also alters the spectral evolution trajectory related to PMI. Based on this, this study constructed a dual-screening strategy integrating ASCA effect decomposition and SHAP contribution analysis to identify interpretable PMI-related spectral bands under temperature-dependent variations. Through this screening framework, 56 wave numbers were identified and merged into 9 consecutive candidate spectral bands. These spectral bands are mainly related to protein, amide region, carbonyl group and fingerprint region molecular changes, suggesting that they may reflect the molecular degradation process of the cornea after death. The above spectral bands exhibit strong PMI-related effects, relatively low temperature main effects, and relatively consistent cross-temperature change trends under the current controlled conditions. However, they should not be interpreted as completely independent biomarkers that are completely unaffected by temperature. The proposed ASCA-SHAP dual screening framework in this study can provide candidate spectral features for cross-temperature and interpretable corneal PMI models.
如何引用
AMA
Qiang Chen, Xuehong Qian, Erzhu Shao, Yuqian Tan, Lei Xia, Hongrui Zhang, et al. ASCA-SHAP dual screening of PMI-related corneal ATR-FTIR spectral bands under temperature-dependent variation.. Talanta. 2027; doi:10.1016/j.talanta.2026.130305.
APA
Qiang Chen, Xuehong Qian, Erzhu Shao, Yuqian Tan, Lei Xia, Hongrui Zhang, et al (2027). ASCA-SHAP dual screening of PMI-related corneal ATR-FTIR spectral bands under temperature-dependent variation.. Talanta. https://doi.org/10.1016/j.talanta.2026.130305
GB/T 7714
Qiang Chen, Xuehong Qian, Erzhu Shao, Yuqian Tan, Lei Xia, Hongrui Zhang, et al. ASCA-SHAP dual screening of PMI-related corneal ATR-FTIR spectral bands under temperature-dependent variation.[J]. Talanta, 2027 doi:10.1016/j.talanta.2026.130305.
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