HyDRA Challenge

Submission of hydrate systems

The experimental vibrational spectroscopy community is invited to make suggestions for experimentally well-secured database entries which can be added to the hydrate systems used in the HyDRA challenge. Any suggestions will be carefully curated with respect to diversity, complexity, experimental suitability and rigor of assignment. A compact training data set (perhaps around 10 systems) has already been chosen, but can be further extended. Use the form below to send your contribution.

Fields marked with a red asterisk are mandatory. You will receive a confirmation of your submission by email.

See a filled out example of the form

Proposing researcher *

Institution *

Email *

Supporting researchers (coworkers, endorsing colleagues, etc., optional)

Main submission data

Publication DOI *

Molecule name * CAS number *

Observed water docking site in the 1:1 complex *

Is it thought to be the global minimum structure of the 1:1 complex? *

Spectroscopic detection technique employed *

Wavenumber calibration procedure *

Cooling technique employed *

Lower wavenumber (in phase, hydrogen-bonded) water stretch OH_b * cm^-1

Estimated wavenumber accuracy * cm^-1

Optional spectroscopic data

Higher wavenumber (out-of-phase, free or less-strongly hydrogen-bonded) water stretch OH_f cm^-1

Wavenumber and relative intensity of a potential resonance partner of the OH_b stretch cm^-1

Information on the next-most stable docking isomer

Confirming isotope substitution results

Additional assignment measures

Measures to secure the involved monomer conformational assignment

Measures to secure the water docking site assignment

Measures to secure the 1:1 size assignment

Comments

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