Assessment of spectral variability encountered during FTIR analysis of fresh urine

IF 6.1 1区化学 Q1 CHEMISTRY, ANALYTICAL

Talanta Pub Date : 2025-07-28 DOI:10.1016/j.talanta.2025.128650

Elie Sarkees , Vincent Vuiblet , Olivier Piot

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Abstract

Vibrational techniques, particularly infrared absorption spectroscopy, are promising tools for routine diagnosis due to their high chemical specificity, enabling the detection of disease-associated molecular changes. Urine is a valuable biofluid for identifying diagnostic biomarkers, as its molecular composition reflects the body's pathophysiological state, particularly that of the urinary system. However, the high variability of urine complicates the identification of spectroscopic markers. This variability arises not only from biological variations but also from experimental parameters within the analytical workflow. The objective of this study was to assess the impact of specific experimental parameters on the infrared signal, particularly two key time intervals: T1, from urine emission to the onset of sample drying, and T2, from the end of drying to spectral acquisition. After assigning infrared bands to urine's major urine components (urea, creatinine and uric acid), we analysed the spectral variability associated with these experimental parameters using principal component analysis on samples from healthy volunteers. Our results showed that infrared spectral profiles were strongly influenced by urine pH. Spectral changes were greater during T1, when urine remains in liquid form, while T2 had a comparatively smaller impact. Our study led to some recommendations for urine spectral analysis to minimise variability.

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在新鲜尿液的FTIR分析中遇到的光谱变异性的评估

振动技术，特别是红外吸收光谱，由于其高化学特异性，能够检测疾病相关的分子变化，是很有前途的常规诊断工具。尿液是一种有价值的生物液体，用于识别诊断性生物标志物，因为它的分子组成反映了身体的病理生理状态，特别是泌尿系统的病理生理状态。然而，尿液的高度可变性使光谱标记物的识别复杂化。这种可变性不仅来自生物变异，也来自分析工作流程中的实验参数。本研究的目的是评估特定实验参数对红外信号的影响，特别是两个关键时间间隔：T1，从尿液排出到样品干燥开始，T2，从干燥结束到光谱采集。在将红外波段分配给尿液的主要成分（尿素、肌酐和尿酸）后，我们使用主成分分析分析了健康志愿者样本中与这些实验参数相关的光谱变异性。我们的研究结果表明，红外光谱剖面受尿液ph值的强烈影响。在T1阶段，尿液处于液体状态，光谱变化较大，而T2阶段的影响相对较小。我们的研究为尿液光谱分析提供了一些建议，以尽量减少变异。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Talanta 化学-分析化学

CiteScore

12.30

自引率

4.90%

发文量

861

审稿时长

29 days

期刊介绍： Talanta provides a forum for the publication of original research papers, short communications, and critical reviews in all branches of pure and applied analytical chemistry. Papers are evaluated based on established guidelines, including the fundamental nature of the study, scientific novelty, substantial improvement or advantage over existing technology or methods, and demonstrated analytical applicability. Original research papers on fundamental studies, and on novel sensor and instrumentation developments, are encouraged. Novel or improved applications in areas such as clinical and biological chemistry, environmental analysis, geochemistry, materials science and engineering, and analytical platforms for omics development are welcome. Analytical performance of methods should be determined, including interference and matrix effects, and methods should be validated by comparison with a standard method, or analysis of a certified reference material. Simple spiking recoveries may not be sufficient. The developed method should especially comprise information on selectivity, sensitivity, detection limits, accuracy, and reliability. However, applying official validation or robustness studies to a routine method or technique does not necessarily constitute novelty. Proper statistical treatment of the data should be provided. Relevant literature should be cited, including related publications by the authors, and authors should discuss how their proposed methodology compares with previously reported methods.