利用傅立叶变换红外-近红外光谱和多变量数据分析快速诊断糖尿病和血脂异常的新方法:概念验证

IF 3.7 2区 化学 Q2 AUTOMATION & CONTROL SYSTEMS Chemometrics and Intelligent Laboratory Systems Pub Date : 2024-07-15 DOI:10.1016/j.chemolab.2024.105179
Aline Emmer Ferreira Furman , Alexandre de Fátima Cobre , Dile Pontarolo Stremel , Roberto Pontarolo
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引用次数: 0

摘要

糖尿病和血脂异常是心血管疾病的公认风险因素,而心血管疾病是巴西和全球的主要死亡原因。傅立叶变换中红外光谱(FTIR-MIR)可生成生物大分子的光谱指纹,从而与代谢变化相关联,同时还是一种快速、非侵入性和非破坏性的方法。这项研究证明了傅立叶变换红外-中红外光谱在筛查血清中的糖尿病、糖尿病前期、高胆固醇血症、高甘油三酯血症和混合型血脂异常方面的有效性。在获取 60 份人体血清样本的中红外光谱后,开发了无监督和有监督分析模型。主成分分析(PCA)用于模式识别,并根据光谱特征确定样本之间的密切关系。监督模型得出的结果显示,通过对傅立叶变换红外-近红外光谱进行多变量分析,糖尿病和血脂异常样本与健康样本具有明显的区分能力。利用 PLS-DA 诊断糖尿病和血脂异常的准确率高达 90% 以上。血脂异常类型的判别主要归因于酰胺I区域[1720-1600 cm-1, (ν(CO)] 和3000-2800 cm-1区域脂质浓度的改变,而糖尿病和糖尿病前期的判别主要归因于酰胺I[1720-1600 cm-1, ν(CO)] 和酰胺II[1570-1480 cm-1, δ(NH) + ν(CH)]范围内构象蛋白的改变。
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A new and fast method for diabetes and dyslipidemia diagnosis using FTIR-MIR, spectroscopy and multivariate data analysis: A proof of concept

Diabetes and dyslipidemia are well-established risk factors for cardiovascular disease, which is the primary cause of death both in Brazil and globally. Fourier-transform mid-infrared spectroscopy (FTIR-MIR) generates spectral fingerprints of biomolecules, allowing for correlation with metabolic changes, while remaining a rapid, non-invasive, and non-destructive method. The study provided a proof of concept for the effectiveness of FTIR-MIR in screening diabetes, pre-diabetes, hypercholesterolemia, hypertriglyceridemia, and mixed dyslipidemia in blood serum. After acquiring mid-infrared spectra of 60 human serum samples, both unsupervised and supervised analysis models were developed. Principal component analysis (PCA) was used for pattern recognition and to determine how closely related the samples were based on their spectral profiles. The results obtained by the supervised models showed a clear discriminative ability to distinguish both diabetic and dyslipidemic samples from healthy subjects by multivariate analysis performed on FTIR-MIR spectra. High accuracy rates of more than 90 % were achieved for diabetes and dyslipidemia diagnosis with PLS-DA. Dyslipidemia type discrimination could be attributed mainly to the amide I region [1720-1600 cm−1, (ν(CO)] and altered lipid concentration in the 3000-2800 cm−1 region, whereas the discrimination of diabetes and prediabetes was primarily due to the altered conformational protein in the Amides I [1720-1600 cm−1, ν(CO)] and Amide II [1570-1480 cm−1, δ(NH) + ν(CH)] range.

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来源期刊
CiteScore
7.50
自引率
7.70%
发文量
169
审稿时长
3.4 months
期刊介绍: Chemometrics and Intelligent Laboratory Systems publishes original research papers, short communications, reviews, tutorials and Original Software Publications reporting on development of novel statistical, mathematical, or computer techniques in Chemistry and related disciplines. Chemometrics is the chemical discipline that uses mathematical and statistical methods to design or select optimal procedures and experiments, and to provide maximum chemical information by analysing chemical data. The journal deals with the following topics: 1) Development of new statistical, mathematical and chemometrical methods for Chemistry and related fields (Environmental Chemistry, Biochemistry, Toxicology, System Biology, -Omics, etc.) 2) Novel applications of chemometrics to all branches of Chemistry and related fields (typical domains of interest are: process data analysis, experimental design, data mining, signal processing, supervised modelling, decision making, robust statistics, mixture analysis, multivariate calibration etc.) Routine applications of established chemometrical techniques will not be considered. 3) Development of new software that provides novel tools or truly advances the use of chemometrical methods. 4) Well characterized data sets to test performance for the new methods and software. The journal complies with International Committee of Medical Journal Editors'' Uniform requirements for manuscripts.
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