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首页> 外文期刊>Analytical chemistry >Analysis of the low molecular weight fraction of serum by LC-dual ESI-FT-ICR mass spectrometry: Precision of retention time, mass, and ion abundance
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Analysis of the low molecular weight fraction of serum by LC-dual ESI-FT-ICR mass spectrometry: Precision of retention time, mass, and ion abundance

机译：通过LC-ESI-FT-ICR质谱联用分析血清的低分子量部分：保留时间，质量和离子丰度的精确度

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This study quantifies the experimental uncertainty for LC retention time, mass measurement precision, and ion abundance obtained from replicate nLC-dual ESI-FT-ICR analyses of the low molecular weight fraction of serum. We used ultrafiltration to enrich the <10-kDa fraction of components from the high-abundance proteins in a pooled serum sample derived from ovarian cancer patients. The THRASH algorithm for isotope cluster detection was applied to five replicate nLC-dual ESI-FT-ICR chromatograms. A simple two-level grouping algorithm was applied to the more than 7000 isotope clusters found in each replicate and identified 497 molecular species that appeared in at least four of the replicates. In addition, a representative set of 231 isotope clusters, corresponding to 188 unique molecular species, were manually interpreted to verify the automated algorithm and to set its tolerances. For nLC retention time reproducibility, 95% of the 497 species had a 95% confidence interval of the mean of +/-0.9 min or less without the use of chromatographic alignment procedures. Furthermore, 95% of the 497 species had a mass measurement precision of less than or equal to3.2 and less than or equal to6.3 ppm for internally and externally calibrated spectra, respectively. Moreover, 95% of replicate ion abundance measurements, covering an ion abundance range of similar to3 orders of magnitude, had a coefficient of variation of less than 62% without using any normalization functions. The variability of ion abundance was independent of LC retention time, mass, and ion abundance quartile. These measures of analytical reproducibility establish a statistical rationale for differentiating healthy and disease patient populations for the elucidation of biomarkers in the low molecular fraction of serum.
机译：这项研究量化了从血清低分子量部分的重复nLC-双ESI-FT-ICR分析获得的LC保留时间，质量测量精度和离子丰度的实验不确定性。我们使用超滤来富集来自卵巢癌患者的血清样本中高丰度蛋白质中小于10 kDa的组分。将THRASH算法用于同位素簇检测应用于五张重复的nLC-双ESI-FT-ICR色谱图。一个简单的两级分组算法应用于每个重复中发现的7000多个同位素簇，并鉴定出至少四个重复中出现的497个分子种类。此外，手动解释了代表231个同位素簇的代表集，对应于188个独特的分子种类，以验证自动算法并设置其公差。对于nLC保留时间的重现性，在不使用色谱比对程序的情况下，497种样品中有95％的95％置信区间的平均值为+/- 0.9分钟或更短。此外，在497个物种中，有95％的内部和外部校准光谱的质量测量精度分别小于或等于3.2和小于或等于6.3 ppm。此外，在不使用任何归一化函数的情况下，覆盖约3个数量级的离子丰度范围的重复离子丰度测量值的95％具有小于62％的变异系数。离子丰度的变化与LC保留时间，质量和离子丰度四分位数无关。这些分析重现性的方法为区分健康和疾病患者群体建立了统计学基础，以阐明血清中低分子部分的生物标志物。

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