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<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>

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Optimus peak: automatic peak information extraction from 2D and 3D solution and solid state spectra using evolutionary algorithms

  • 期刊论文

  • 发表日期：

    2026年3月10日

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  • Rachel E. Brown,
  • Allan R. Willms,
  • Steffen P. Graether

摘要

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.