# Examination of Replicate Syntheses of Metal Organic Frameworks as a Window into Reproducibility in Materials Chemistry

## TL;DR

This study examines how often metal-organic frameworks are synthesized again after their initial discovery, highlighting issues with reproducibility in materials chemistry.

## Contribution

The study extends a previous analysis by examining replicate syntheses of MOFs over a longer time period and introduces DFT calculations as a potential corroboration method.

## Key findings

- 83% of the 130 MOFs still had no reported replicate syntheses even after 11–17 years.
- DFT calculations provided corroborating evidence for 17% of the MOFs with no replicate syntheses.
- Approximately one-third of the MOFs had data from replicate syntheses or DFT calculations.

## Abstract

Replicate experiments
are a useful tool in understanding the repeatability
of scientific measurements. In 2019, a systematic search for replicate
syntheses of a collection of 130 metal–organic frameworks (MOFs)
found that 89% of these materials had no reported replicate syntheses
apart from the original publications identifying the material (

AgrawalM.,

Proc. Natl. Acad. Sci. U.S.A.
2020, 117, 877−882
10.1073/pnas.1918484117
31879338
PMC6969490). A potential weakness of that search was that only 5–11
years had elapsed since the original publication of each material.
Here, this analysis is extended to all publications 11–17 years
after the original publication. Although this extended time period
identifies more repeat syntheses, 83% of the materials still have
no reported replicate syntheses. We also consider how appropriately
selected Density Functional Theory (DFT) calculations can provide
corroboration for the experimentally reported crystal structures.
By using data from previous high-throughput DFT studies, corroborating
evidence from DFT was available for 17% of the 130 structures for
which no replicate syntheses are available. In total, approximately
1/3 of the 130 MOFs have data associated with replicate synthesis
experiments and/or directly corroborating DFT calculations.