Spengler B
University of Giessen, Institute of Inorganic and Analytical Chemistry, Schubertstrasse 60, Building 16, D-35392 Giessen, Germany.
Eur J Mass Spectrom (Chichester). 2007;13(1):83-7. doi: 10.1255/ejms.840.
With the availability of ultra-precise mass spectrometric biomolecular data, the accurate mass is becoming a physical quantity of high interest for bioinformatics tools and strategies. Fourier transform ion cyclotron resonance mass spectrometry with electrospray ionization or matrix-assisted laser desorption/ionization sources now allows the easy determination of amino acid composition of medium size, unknown peptides when employing combinatorial calculation of hypothetical parent and fragment ion masses. This new method, which in a second step, allows the reliable de-novo sequencing of completely unknown peptides ["composition-based sequencing (CBS)"(1)] appears to open a wide new field of bioanalytical investigation. It has been shown that even unspecifically cleaved proteins can be identified easily and reliably when accurate mass evaluation is combined with protein database search tools.(2) It is quite clear that, while the nominal mass of a peptide has obviously no useful correlation to biomolecular structure, the accurate mass, instead, has a strong and direct correlation to structure that so far has not been exploited considerably by bioinformatic tools. It has already become obvious that accurate mass evaluation is going to become a central goal for bioinformatics strategies in the near future.(3-11) Strategies for extracting structural, and even functional, information out of accurate mass values of biomolecules still have to be developed. Examples and prospects of accurate mass evaluation in bioinformatics for the field of proteomics are outlined in the following.
随着超精确质谱生物分子数据的可得性，精确质量正成为生物信息学工具和策略高度关注的物理量。采用电喷雾电离或基质辅助激光解吸/电离源的傅里叶变换离子回旋共振质谱，在运用假设的母离子和碎片离子质量的组合计算时，现在能够轻松测定中等大小未知肽段的氨基酸组成。这种新方法在第二步中能够对完全未知的肽段进行可靠的从头测序[“基于组成的测序（CBS）”(1)]，似乎开启了一个广阔的生物分析研究新领域。研究表明，当精确质量评估与蛋白质数据库搜索工具相结合时，即使是未特异性切割的蛋白质也能被轻松可靠地鉴定出来。(2)很明显，虽然肽段的标称质量与生物分子结构显然没有有用的关联，但精确质量却与结构有着强烈而直接的关联，而生物信息学工具目前尚未充分利用这一点。已经很明显，精确质量评估在不久的将来将成为生物信息学策略的核心目标。(3 - 11)从生物分子的精确质量值中提取结构甚至功能信息的策略仍有待开发。以下概述了蛋白质组学领域生物信息学中精确质量评估的实例和前景。
