ArticleJournal of biomolecular NMR2013
Peakmatch: a simple and robust method for peak list matching.
Article in Journal of biomolecular NMR, 2013. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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Who cites it
5 citing papers in PubMed.
- NMRtist: an online platform for automated biomolecular NMR spectra analysis.Bioinformatics (Oxford, England) · 2023Article
- Rapid protein assignments and structures from raw NMR spectra with the deep learning technique ARTINA.Nature communications · 2022Article
- Detecting and accounting for multiple sources of positional variance in peak list registration analysis and spin system grouping.Journal of biomolecular NMR · 2017Article
- Combined automated NOE assignment and structure calculation with CYANA.Journal of biomolecular NMR · 2015Article
- Exploiting image registration for automated resonance assignment in NMR.Journal of biomolecular NMR · 2015Article
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Authors and funding
3 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Peak lists are commonly used in NMR as input data for various software tools such as automatic assignment and structure calculation programs. Inconsistencies of chemical shift referencing among different peak lists or between peak and chemical shift lists can cause severe problems during peak assignment. Here we present a simple and robust tool to achieve self-consistency of the chemical shift referencing among a set of peak lists. The Peakmatch algorithm matches a set of peak lists to a specified reference peak list, neither of which have to be assigned. The chemical shift referencing offset between two peak lists is determined by optimizing an assignment-free match score function using either a complete grid search or downhill simplex optimization. It is shown that peak lists from many different types of spectra can be matched reliably as long as they contain at least two corresponding dimensions. Using a simulated peak list, the Peakmatch algorithm can also be used to obtain the optimal agreement between a chemical shift list and experimental peak lists. Combining these features makes Peakmatch a useful tool that can be applied routinely before automatic assignment or structure calculation in order to obtain an optimized input data set.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.