Process Science and Modeling, Institute of Chemical and Engineering Sciences, Agency for Science, Technology and Research, Jurong Island 627833, Singapore.
Talanta. 2010 Mar 15;80(5):1665-71. doi: 10.1016/j.talanta.2009.10.006. Epub 2009 Oct 13.
Raman spectra of human nail clippings from various sources were collected and then deconvoluted to obtain the pure component spectra of the underlying constituents present. This blind-deconvolution was performed using a self-modeling curve resolution technique, namely band-target entropy minimization (BTEM). The aim was to simplify the complexity of the Raman spectra and hence to identify the underlying biological molecules in more detail. BTEM analysis could recover 13 pure component Raman spectral estimates from the collected 438 spectra measured from 113 nail samples. Six recovered pure component spectral estimates correspond to proteins or polypeptides that contain various amino acids such as phenylalanine, tyrosine, tryptophan, and cysteine. Two are associated with the secondary structures of proteins, and five are associated with two carotenoid species, lipid, ferulic acid, and calcium phosphate. Subsequently, the relative concentrations of these bio-constituents were calculated from the measured mixture spectra and the pure component BTEM estimates. These profiles indicated that the concentrations of some bio-constituents are correlated while others are not. A further analysis using target transformation factor analysis (TTFA) revealed the possible presence of curcumin in the human nails. Since the present approach and analysis is rather general, it might be extended to many other biological tissues in a rather straightforward and similar manner, thus revealing more detailed underlying biochemical information such as biomarkers that may be useful for diagnostic purposes.
采集了来自不同来源的人类指甲屑的拉曼光谱，并对其进行解卷积以获得存在的潜在成分的纯组分光谱。这项盲解卷积是使用自建模曲线分辨率技术（即带目标熵最小化（BTEM））完成的。目的是简化拉曼光谱的复杂性，从而更详细地识别潜在的生物分子。BTEM 分析可以从 113 个指甲样本的 438 个测量光谱中恢复 13 个纯组分拉曼光谱估计值。恢复的六个纯组分光谱估计值对应于含有各种氨基酸（如苯丙氨酸、酪氨酸、色氨酸和半胱氨酸）的蛋白质或多肽。两种与蛋白质的二级结构有关，五种与两种类胡萝卜素、脂质、阿魏酸和磷酸钙有关。随后，从测量的混合物光谱和纯组分 BTEM 估计值计算这些生物成分的相对浓度。这些谱表明，一些生物成分的浓度相关，而其他则不相关。使用目标变换因子分析（TTFA）的进一步分析表明，指甲中可能存在姜黄素。由于目前的方法和分析相当通用，因此它可以以相当直接和类似的方式扩展到许多其他生物组织中，从而揭示更详细的潜在生化信息，例如可能用于诊断目的的生物标志物。
