人工智能方法从质谱图推导分子量

Intelligence Molecular Weight Prediction from Mass Spectrum

本文从正确的分子量必与一组合理的质谱中性丢失相匹配,分子量的奇偶性与质谱中奇、偶质量离子的强度分布特征相联系出发,发展了一个利用电子轰击低分辩质谱信息推导化合物分子量的计算机程序。

According to the theory of mass spsctrometry, a correct MW should be matched with a group of logical neutral losses and the parity of MW should be correlated with the intensity distribution of the odd and even mass ions in a spectrum. Based on these principles a new MW prediction program have been developed.