The data in this repository are the FTIR and 2DIR spectra of the Figures in "Distinctive signatures and ultrafast 
dynamics of Bronsted sites, silanol nests and adsorbed water in zeolites revealed by 2D-IR spectroscopy", 
Donaldson et al, Chemical Science 2025 

The samples were prepared and 2D-IR data acquired as described in the above manuscript

act = actual temperature +/- ~15 C (estimated as described in J.Chem. Phys. 158, 114201 (2023))

2D-IR spectra are tab separated (even if identified as .csv)

The frequency units are cm-1
The w1 / pump axis is row 1
The w3 / probe axis of parallel and perpendicular detectors respectively are in column 1

2D-IR amplitudes are un-normalised (see Analytical Chemistry, 2022, 94, 51, 17988-17999). Several datasets are opposite in sign.
The FT-IR spectra are in units of absorbance

The data are experimental and cannot be considered as certifiable 'standards' with respect to wavenumber accuracy and accuracy of the
samples or conditions. Some of the uncertainties are discussed below and in separate notes in the supplied folders.

These data were collected from 2019-2023  under 'experimental' conditions - the 2D-IR sectrometer was an 
experiment under-development with potential to drift in calibration of wavenumber and pulse timing, as well as differences
in precise performance from run-to-run. The application to zeolites was also a set of evolving experiments, tests and 
curiosity-driven activities, so the datasets are not standardised.

In post-measurement analysis, the pump axis calibration was sometimes observed to be in error by as much as 25 cm-1.  
Where necessary, this was corrected by comparison to IR spectra. 

Smaller drifts in probe calibration were occasionally observed in post-measurement analysis. These errors are thought to be
due to IR beam pointing changes occuring during each measurement run when the IR OPAs drifted or had to be adjusted (the required re-calibrations
not occurring).  Along with uncertainties in temperature (and the zeolite/silicalite band temperature sensitivity), caution is therefore 
necessary if using specific values of pump and probe frequencies. The systematic accuracy is not 1 cm-1, but (unless noted) best considered to be 
within 10 cm-1. 

Likewise, the instrument waiting time 'time-zero' was prone to slow drifts of +- 70 fs and where it is clear this happened without 'reset', 
this is noted in the data file. One cause of this drift were changes in the water cooling supply temperature of the pulse shaper,
however, human error in setting the time-zero to consitently begin with is another factor. 



