Automatic annotation of matrix-assisted laser desorption/ionization N-glycan spectra
Automatic annotation of matrix-assisted laser desorption/ionization N-glycan spectra
复制标题
DOI：
10.1002/pmic.200401071
复制
发表时间：
2005-03-01
期刊：
影响因子：
3.4
通讯作者：
Dell, A
中科院分区：
文献类型：
--
作者：
Goldberg, D;Sutton-Smith, M;Dell, A
基质辅助激光解吸/电离质谱 (MALDI-MS) 是用于聚糖质量图谱的卓越技术。为了使该技术可用于高通量筛选，必须设计可靠的自动注释峰方法。我们描述了一种称为“Cartoonist”的算法，该算法用卡通来标记全甲基化 N-聚糖的 MALDI 光谱中的峰，这些卡通代表与峰值质量和所分析的聚糖类型一致的最合理的聚糖。 《Cartoonist》分为三个主要部分。 (i) 它从生物合成合理的漫画库中选择注释。我们目前使用的图书馆约有 2800 个漫画，但仅使用手工输入的约 300 个原型漫画构建。 (ii) 它决定了用于生成光谱的机器的精度和校准。它根据谱本身自动执行此操作 (iii) 它为每个注释分配一个置信度分数。特别是，它在注释峰值时不是做出二元的是/否决定，而是做出所有合理的注释并将它们与指示它们正确的概率的分数相关联。
Matrix-assisted laser desorption/ionization-mass spectrometry (MALDI-MS) is the pre-eminent technique for mass mapping of glycans. In order to make this technique practical for high-throughput screening, reliable automatic methods of annotating peaks must be devised. We describe an algorithm called Cartoonist that labels peaks in MALDI spectra of permethylated N-glycans with cartoons which represent the most plausible glycans consistent with the peak masses and the types of glycans being analyzed. There are three main parts to Cartoonist. (i) It selects annotations from a library of biosynthetically plausible cartoons. The library we currently use has about 2800 cartoons, but was constructed using only about 300 archetype cartoons entered by hand. (ii) It determines the precision and calibration of the machine used to generate the spectrum. It does this automatically based on the spectrum itself (iii) It assigns a confidence score to each annotation. In particular, rather than making a binary yes/no decision when annotating a peak, it makes all plausible annotations and associates them with scores indicating the probability that they are correct.