化学
主成分分析
层次聚类
基质辅助激光解吸/电离
质谱法
细菌分类学
样品制备
电离
生物系统
色谱法
细菌细胞结构
萃取(化学)
分析化学(期刊)
细菌
解吸
聚类分析
人工智能
计算机科学
生物化学
离子
遗传学
16S核糖体RNA
有机化学
吸附
生物
基因
作者
Fernanda Monedeiro,Maciej Monedeiro-Milanowski,Paweł Pomastowski
标识
DOI:10.1016/j.ijms.2021.116614
摘要
Culture medium composition influences the quality of bacterial protein profiles obtained using matrix-assisted laser desorption/ionization time-of-flight mass spectrometry (MALDI-TOF MS). The study aim was to investigate the influence of three liquid media that differed by carbon source abundance on the differentiation capability of computationally processed mass spectrum (MS) profiles of thirteen human-derived bacteria in positive linear and reflectron (RP) ionization modes. Direct (“intact cell”) and sample extraction protocols were also compared. Unsupervised methods (principal component analysis and hierarchical cluster analysis) allowed observing profile distribution modulated according to the used medium. Optical density results and data analysis approaches showed that Mueller Hinton Broth medium was the most suitable considering both adequate bacterial growth and acquisition of bacteria-specific MS profiles. As it enabled better differentiation among species, extraction was superior to direct (“intact cell”) method. Four machine learning algorithms were tested, aiming at simultaneous classification of bacteria. Random forest model presented the best performance, providing 100% accuracy in multiclass prediction. RP mode analysis provided more diverse MS profiles, displaying also a potential to be used for identification purposes. Additionally, canonical correlation analysis showed that linear and RP modes showed correlation, suggesting that linear mode profiles may be reflected on RP MS patterns.
科研通智能强力驱动
Strongly Powered by AbleSci AI