Bertrand M J, Thibault P, Evans M J, Zidarov D
Biomed Environ Mass Spectrom. 1987 Jun;14(6):249-56. doi: 10.1002/bms.1200140602.
A method for calculating the empirical formulae of peptides from mass spectrometric data is described. Exact mass measurement data and isotopic peak ratios are used to generate a list of potential empirical formulae that fit a given compound within experimental error. The formulae are then analysed by a mathematical algorithm and only those corresponding to chain peptides formed from the basic amino acids are retained. Calculations conducted for typical peptides indicate that the approach may be useful for peptide identification if the experimental values are determined within an acceptable range of errors. Experimental measurements of the exact mass and isotopic peak ratios made using typical peptides demonstrate the feasibility of the approach.
本文描述了一种根据质谱数据计算肽段经验式的方法。精确质量测量数据和同位素峰比用于生成一系列在实验误差范围内符合给定化合物的潜在经验式。然后通过数学算法对这些式子进行分析，仅保留那些对应于由基本氨基酸形成的链状肽的式子。对典型肽段进行的计算表明，如果实验值在可接受的误差范围内确定，该方法可能有助于肽段鉴定。使用典型肽段进行的精确质量和同位素峰比的实验测量证明了该方法的可行性。
