Evidence map›Paper›PMID 38321500›Full record

ArticleJournal of cheminformatics2024

AdductHunter: identifying protein-metal complex adducts in mass spectra.

Derek Long, Liam Eade, Matthew P Sullivan, Katharina Dost, Samuel M Meier-Menches, David C Goldstone, Christian G Hartinger, Jörg S Wicker, Katerina Taškova

Abstract read
PubMed Full text at PMC Publisher
In one paragraph

Article in Journal of cheminformatics, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

0numbers the graph read from it
0cells of the map it votes in
0citing papers in PubMed
–field-weighted citation impact
1 · What the graph read from it

What it found

Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.

The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.

2 · The registry

The trial behind it

Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.

Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.

3 · Its place in the literature

Who cites it

0 citing papers in PubMed.

No citing paper in PubMed yet.

4 · The record

Corrections and comments

PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.

5 · Who and what money

Authors and funding

9 authors.

Derek LongSchool of Computer Science, University of Auckland, 1010, Auckland, New Zealand.
Liam EadeSchool of Chemical Sciences, University of Auckland, 1142, Auckland, New Zealand.
Matthew P SullivanSchool of Chemical Sciences, University of Auckland, 1142, Auckland, New Zealand.
Katharina DostSchool of Computer Science, University of Auckland, 1010, Auckland, New Zealand.
Samuel M Meier-MenchesDepartment of Analytical Chemistry, Faculty of Chemistry, University of Vienna, 1090, Vienna, Austria.
David C GoldstoneSchool of Biological Sciences, University of Auckland, 1142, Auckland, New Zealand.
Christian G HartingerSchool of Chemical Sciences, University of Auckland, 1142, Auckland, New Zealand.
Jörg S WickerSchool of Computer Science, University of Auckland, 1010, Auckland, New Zealand. j.wicker@auckland.ac.nz.
Katerina TaškovaSchool of Computer Science, University of Auckland, 1010, Auckland, New Zealand.

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

Mass spectrometry (MS) is an analytical technique for molecule identification that can be used for investigating protein-metal complex interactions. Once the MS data is collected, the mass spectra are usually interpreted manually to identify the adducts formed as a result of the interactions between proteins and metal-based species. However, with increasing resolution, dataset size, and species complexity, the time required to identify adducts and the error-prone nature of manual assignment have become limiting factors in MS analysis. AdductHunter is a open-source web-based analysis tool that  automates the peak identification process using constraint integer optimization to find feasible combinations of protein and fragments, and dynamic time warping to calculate the dissimilarity between the theoretical isotope pattern of a species and its experimental isotope peak distribution. Empirical evaluation on a collection of 22 unique MS datasetsshows fast and accurate identification of protein-metal complex adducts in deconvoluted mass spectra.

Indexed as

Constraint integer optimizationDynamic time warpingMass spectrometryProtein adducts

Identifiers

PMID38321500
PMCPMC10845562

What OpenQuestion holds

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Registered trials

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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.