He Q Peter, Wang Jin, Mobley James A, Richman Joshua, Grizzle William E
Department of Chemical Engineering, Tuskegee University, Tuskegee, AL 36088, USA.
Cancer Inform. 2011 Mar 22;10:65-82. doi: 10.4137/CIN.S6358.
With recent advances in mass spectrometry (MS) technologies, it is now possible to study protein profiles over a wide range of molecular weights in small biological specimens. However, MS spectra are usually not aligned or synchronized between samples. To ensure the consistency of the subsequent analysis, spectrum alignment is necessary to align the spectra such that the same biological entity would show up at the same m/z value for different samples. Although a variety of alignment algorithms have been proposed in the past, most of them are developed based on chromatographic data and do not address some of the unique characteristics of the serum or other body fluid MS data. In this work, we propose a self-calibrated warping (SCW) algorithm to address some of the challenges associated with serum MS data alignment. In addition, we compare the proposed algorithm with five existing representative alignment methods using a clinical surface enhanced laser desorption/ionization time-of-flight mass spectrometry (SELDI-TOF-MS) data set.
随着质谱（MS）技术的最新进展，现在有可能在小生物样本中研究广泛分子量范围内的蛋白质谱。然而，样本之间的质谱图通常未对齐或同步。为确保后续分析的一致性，需要进行谱图对齐，以使光谱对齐，从而使同一生物实体在不同样本的相同质荷比（m/z）值处出现。尽管过去已经提出了各种对齐算法，但大多数都是基于色谱数据开发的，并未解决血清或其他体液MS数据的一些独特特征。在这项工作中，我们提出了一种自校准扭曲（SCW）算法，以应对与血清MS数据对齐相关的一些挑战。此外，我们使用临床表面增强激光解吸/电离飞行时间质谱（SELDI-TOF-MS）数据集，将所提出的算法与五种现有的代表性对齐方法进行了比较。
