Rachel E. Brown, Allan R. Willms, Steffen P. Graether
{"title":"Optimus peak: automatic peak information extraction from 2D and 3D solution and solid state spectra using evolutionary algorithms","authors":"Rachel E. Brown, Allan R. Willms, Steffen P. Graether","doi":"10.1007/s10858-025-00483-w","DOIUrl":null,"url":null,"abstract":"<div>\n \n <p>Peak information extraction is an important step for all types of protein NMR experiments, from structure determination to titration experiments. In most cases, extraction of peak information, or peak-picking, is done semi-automatically or manually, relying on the spectroscopist’s expertise to guard against errors in the algorithm. Optimus Peak is designed for fully automatic peak-picking in multi-dimensional protein NMR spectra for both solid-state and solution NMR. The program shows a low false positive rate, due to its more robust evolutionary algorithm-based fitting. The program is also designed to fit together with other programs by being implemented as a terminal based command line program. Optimus Peak was tested using both solid-state and solution NMR experiments, for both 2D and 3D experiments, using 67 spectra from 12 different proteins, consisting of 26 different types of NMR experiments.</p>\n </div>","PeriodicalId":613,"journal":{"name":"Journal of Biomolecular NMR","volume":"80 1","pages":""},"PeriodicalIF":1.9000,"publicationDate":"2026-03-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Biomolecular NMR","FirstCategoryId":"99","ListUrlMain":"https://link.springer.com/article/10.1007/s10858-025-00483-w","RegionNum":3,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"BIOCHEMISTRY & MOLECULAR BIOLOGY","Score":null,"Total":0}
引用次数: 0
Abstract
Peak information extraction is an important step for all types of protein NMR experiments, from structure determination to titration experiments. In most cases, extraction of peak information, or peak-picking, is done semi-automatically or manually, relying on the spectroscopist’s expertise to guard against errors in the algorithm. Optimus Peak is designed for fully automatic peak-picking in multi-dimensional protein NMR spectra for both solid-state and solution NMR. The program shows a low false positive rate, due to its more robust evolutionary algorithm-based fitting. The program is also designed to fit together with other programs by being implemented as a terminal based command line program. Optimus Peak was tested using both solid-state and solution NMR experiments, for both 2D and 3D experiments, using 67 spectra from 12 different proteins, consisting of 26 different types of NMR experiments.
期刊介绍：
The Journal of Biomolecular NMR provides a forum for publishing research on technical developments and innovative applications of nuclear magnetic resonance spectroscopy for the study of structure and dynamic properties of biopolymers in solution, liquid crystals, solids and mixed environments, e.g., attached to membranes. This may include:
Three-dimensional structure determination of biological macromolecules (polypeptides/proteins, DNA, RNA, oligosaccharides) by NMR.
New NMR techniques for studies of biological macromolecules.
Novel approaches to computer-aided automated analysis of multidimensional NMR spectra.
Computational methods for the structural interpretation of NMR data, including structure refinement.
Comparisons of structures determined by NMR with those obtained by other methods, e.g. by diffraction techniques with protein single crystals.
New techniques of sample preparation for NMR experiments (biosynthetic and chemical methods for isotope labeling, preparation of nutrients for biosynthetic isotope labeling, etc.). An NMR characterization of the products must be included.
求助内容：
应助结果提醒方式：
京公网安备 11010802042870号
