A new modeling method in feature construction for the HSQC spectra screening problem

摘要

Motivation: Large-scale biological analyses produce huge amounts of data. As a consequence, automation in the data analysis process is needed. Sample screening problems in NMR high-throughput protein structure analysis are the typical examples. Especially, screening by protein 1H−15N heteronuclear single quantum coherence (HSQC) spectra must be done quantitatively by a human expert. One popular solution for this problem is data mining. Machine learning methods can automatically extract rules and achieve high accuracy in prediction when a good quality training dataset is prepared. However, they tend to be a black box and the learned machines suffer the risk of overfitting to the dataset.