Precision enhancement of MALDI-TOF MS using high resolution peak detection and label-free alignment
Precision enhancement of MALDI-TOF MS using high resolution peak detection and label-free alignment
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DOI：
10.1002/pmic.200701146
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发表时间：
2008-04-01
期刊：
影响因子：
3.4
通讯作者：
Cooke, William E.
中科院分区：
文献类型：
--
作者：
Tracy, Maureen B.;Chen, Haijian;Cooke, William E.
我们开发了一种自动对齐多个飞行时间光谱中的峰的程序，消除了常见的时间误差和光谱仪输出的微小变化。我们的方法结合了高分辨率峰值检测、重新入库和在时间域中进行稳健的线性数据拟合。此过程对齐无标签(未校准)峰，以最大限度地减少每个峰在不同光谱之间的位置差异，同时保持较高的自由度。我们应用我们的方法来复制来自多个实验室的混合血清光谱，并将峰精度(t/sigma(T))提高到仅受小的随机误差限制的值(91例中有89例少于一次计数，七个数据集的13个峰)。由此产生的高精度允许峰值m/z的重现性提高一个数量级。我们表明，在2995到9297 Da之间的所有数据集中观察到的13个峰中的12个，m/z的变异系数为0.01%(100ppm)。
We have developed an automated procedure for aligning peaks in multiple TOF spectra that eliminates common timing errors and small variations in spectrometer output. Our method incorporates high-resolution peak detection, re-binning, and robust linear data fitting in the time domain. This procedure aligns label-free (uncalibrated) peaks to minimize the variation in each peak's location from one spectrum to the next, while maintaining a high number of degrees of freedom. We apply our method to replicate pooled-serum spectra from multiple laboratories and increase peak precision (t/sigma(t)) to values limited only by small random errors (with a, less than one time count in 89 out of 91 instances, 13 peaks in seven datasets). The resulting high precision allowed for an order of magnitude improvement in peak m/z reproducibility. We show that the CV for m/z is 0.01% (100 ppm) for 12 out of the 13 peaks that were observed in all datasets between 2995 and 9297 Da.