Evidence map›Paper›PMID 36747576›Full record

ArticleCrystal growth & design2023

Conceptual Validation of Stochastic and Deterministic Methods To Estimate Crystal Nucleation Rates.

Leif-Thore Deck, Marco Mazzotti

Abstract read
In one paragraph

Article in Crystal growth & design, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.

0numbers the graph read from it
0cells of the map it votes in
9citing 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

9 citing papers in PubMed.

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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

2 authors.

Leif-Thore DeckInstitute of Energy and Process Engineering, ETH Zurich, Sonneggstrasse 3, CH-8092Zurich, Switzerland.ORCID https://orcid.org/0000-0002-0955-6801
Marco MazzottiInstitute of Energy and Process Engineering, ETH Zurich, Sonneggstrasse 3, CH-8092Zurich, Switzerland.ORCID https://orcid.org/0000-0002-4948-6705

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

This work presents a generalized framework to assess the accuracy of methods to estimate primary and secondary nucleation rates from experimental data. The crystallization process of a well-studied model compound was simulated by means of a novel stochastic modeling methodology. Nucleation rates were estimated from the simulated data through multiple methods and were compared with the true values. For primary nucleation, no method considered in this work was able to estimate the rates accurately under general conditions. Two deterministic methods that are widely used in the literature were shown to overpredict rates in the presence of secondary nucleation. This behavior is shared by all methods that extract rates from deterministic process attributes, as they are insensitive to primary nucleation if secondary nucleation is sufficiently fast. Two stochastic methods were found to be accurate independent of whether secondary nucleation is present, but they underestimated rates in the case where a large number of primary nuclei are formed. We hence proposed a criterion to probe the accuracy of stochastic methods for arbitrary data sets, thus providing the theoretical foundations required for their rational use. Finally, we showed how both primary and secondary nucleation rates can be inferred from the same set of detection time data by combining deterministic and stochastic considerations.

Identifiers

PMID36747576
PMCPMC9896484

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.