Format

Send to

Choose Destination

See 1 citation found by title matching your search:

J Biomol NMR. 2017 Aug;68(4):281-296. doi: 10.1007/s10858-017-0126-5. Epub 2017 Aug 16.

Detecting and accounting for multiple sources of positional variance in peak list registration analysis and spin system grouping.

Author information

1
School of Interdisciplinary and Graduate Studies, University of Louisville, Louisville, KY, 40202, USA.
2
Department of Computer Engineering and Computer Science, University of Louisville, Louisville, KY, 40202, USA.
3
KBRIN Bioinformatics Core, University of Louisville, Louisville, KY, 40202, USA.
4
Department of Molecular and Cellular Biochemistry, University of Kentucky, Lexington, KY, 40356, USA. hunter.moseley@uky.edu.
5
Markey Cancer Center, University of Kentucky, Lexington, KY, 40356, USA. hunter.moseley@uky.edu.
6
Center for Environmental and Systems Biochemistry, University of Kentucky, Lexington, KY, 40356, USA. hunter.moseley@uky.edu.
7
Institute for Biomedical Informatics, University of Kentucky, Lexington, KY, 40356, USA. hunter.moseley@uky.edu.

Abstract

Peak lists derived from nuclear magnetic resonance (NMR) spectra are commonly used as input data for a variety of computer assisted and automated analyses. These include automated protein resonance assignment and protein structure calculation software tools. Prior to these analyses, peak lists must be aligned to each other and sets of related peaks must be grouped based on common chemical shift dimensions. Even when programs can perform peak grouping, they require the user to provide uniform match tolerances or use default values. However, peak grouping is further complicated by multiple sources of variance in peak position limiting the effectiveness of grouping methods that utilize uniform match tolerances. In addition, no method currently exists for deriving peak positional variances from single peak lists for grouping peaks into spin systems, i.e. spin system grouping within a single peak list. Therefore, we developed a complementary pair of peak list registration analysis and spin system grouping algorithms designed to overcome these limitations. We have implemented these algorithms into an approach that can identify multiple dimension-specific positional variances that exist in a single peak list and group peaks from a single peak list into spin systems. The resulting software tools generate a variety of useful statistics on both a single peak list and pairwise peak list alignment, especially for quality assessment of peak list datasets. We used a range of low and high quality experimental solution NMR and solid-state NMR peak lists to assess performance of our registration analysis and grouping algorithms. Analyses show that an algorithm using a single iteration and uniform match tolerances approach is only able to recover from 50 to 80% of the spin systems due to the presence of multiple sources of variance. Our algorithm recovers additional spin systems by reevaluating match tolerances in multiple iterations. To facilitate evaluation of the algorithms, we developed a peak list simulator within our nmrstarlib package that generates user-defined assigned peak lists from a given BMRB entry or database of entries. In addition, over 100,000 simulated peak lists with one or two sources of variance were generated to evaluate the performance and robustness of these new registration analysis and peak grouping algorithms.

KEYWORDS:

Nuclear magnetic resonance; Peak list registration and alignment analysis; Simulated peak list with variance; Spin system grouping; Variance-informed DBSCAN

PMID:
28815397
PMCID:
PMC5587626
DOI:
10.1007/s10858-017-0126-5
[Indexed for MEDLINE]
Free PMC Article

Supplemental Content

Full text links

Icon for Springer Icon for PubMed Central
Loading ...
Support Center