AUTOMATED ANALYSIS OF NMR SPECTRA OF URINE

尿样的NMR光谱提供准确和快速的检测 大量的代谢物，这些代谢物指示了多种 遗传性代谢疾病 这个诊断可能非常有用 无论是对无症状的健康儿童进行筛查， 对需要紧急护理的患病儿童进行诊断。 但 核磁共振谱的解释仍然是一项手工任务， 训练有素的光谱分析师 如果光谱是 复杂的人工判读时间可能远远超过样本 准备和数据采集时间。 在第一阶段，ORINCON建议设计和实施一个软件包， 自动解释尿液的核磁共振谱， 异常代谢物的浓度。 分析程序将 将吸收共振分配给感兴趣的代谢化合物， 代谢物的浓度将通过光谱分析获得。 强度 代谢物的鉴别将通过以下方法进行辅助： 一组基本纯代谢物的参考NMR谱数据库。 预计在该计划的第二阶段，ORINCON将 实施完整的、用户友好的分析软件， 操作员干预最少，解释核磁共振谱， 代谢物浓度和代谢的概率 与这些代谢物的存在相关的疾病。 建议的商业应用 NMR谱自动分析软件将是一种商业化的 用于新生儿筛查项目和婴儿的可行产品 用于诊断遗传性代谢疾病的重症监护室， 以及用于开发基于 尿液、脑脊液、血浆、胆汁、精液和 羊水 这里开发的算法也可能在商业上 在原子和分子光谱学中的应用。

NMR spectroscopy of urine samples provides accurate and fast detection of a large number of metabolites that are indicative of a variety of inherited metabolic diseases. This diagnostic may be extremely useful both for screening of asymptomatic, healthy children and for rapid diagnosis of sick children under urgent care. However, the interpretation of the NMR spectra remains a manual task requiring a highly skilled, medically trained spectroscopist. If the spectrum is complicated, manual interpretation time can far exceed sample preparation and data acquisition time. In Phase I, ORINCON proposes to design and implement a software package to automate the interpretation of NMR spectra of urine in terms of concentrations of abnormal metabolites. The analysis program will assign the absorption resonances to the metabolic compounds of interest, and the concentrations of metabolites will be obtained from spectral intensities. The identification of metabolites will be aided by a database of reference NMR spectra for a basic set of pure metabolites. It is anticipated that in Phase II of this program ORINCON will implement complete, user-friendly analysis software that will, with minimum intervention by the operator, interpret the NMR spectra in terms of the metabolite concentrations and the probabilities of metabolic disorders associated with the presence of these metabolites. PROPOSED COMMERCIAL APPLICATION Software for automated analysis of NMR spectra will be a commercially viable product with application in newborn screening programs and infant intensive care units for the diagnosis of inherited metabolic diseases, as well as for development of other medical diagnostic tools based on NMR spectroscopy of urine, cerebrospinal fluid, plasma, bile, semen, and amniotic fluid. The algorithms developed here may also find commercial application in atomic and molecular spectroscopy.