DOI: 10.5061/dryad.80gb5mm13
title: Diffusion power spectra as a window into dynamic materials architecture

description: Chemical recycling of commodity and specialty polymers presents a
 multifaceted challenge for industrial societies. On one hand,
 macromolecular architectures must be engineered to yield durable products
 that, on the other hand, rapidly deconstruct to recyclable monomers under
 pre-determined conditions. Polymer deconstruction is a chemical process
 that requires deep understanding of molecular reactivity in heterogeneous
 media, where porous material architectures evolve in both space and time.
 To build this understanding, we develop herein experimental and analytical
 methods describing sets of diffusive eigenmodes that exist within
 time-varying, non-Euclidean boundary conditions—a situation commonly
 encountered in the reactive deconstruction of polymers where chain
 fragments splay, alter their local dynamics, and evolve in their
 confinement of reacting media. Diffusion power spectra, discerned
 experimentally by NMR, yield polymer and solvent frequency-domain velocity
 autocorrelation functions that are analyzed in the context of physical
 models for chemical reactions parameterized with fractal mathematics. The
 results connect local motion in polymers to chemical reactivity during
 acidolysis of circular elastomers.
description: This dataset includes MGSE data from experiments performed with a
 PM 25 NMR-MOUSE interfaced to a Kea II spectrometer using Magritek's
 Prospa software. Samples and methods are described in the Materials and
 Methods section of the corresponding manuscript, "Diffusion power
 spectra as a window into dynamic materials architecture." For each
 MGSE experiment, transient CPMGs are contained in folder titled with the
 total time for each echo train; subfolders are titled with the number
 corresponding to N_echoes, where the number denotes the number of echoes.
 Within these folders, the raw echo train data and corresponding time
 vector are contained in a file named "data.csv."
description: # Diffusion power spectra as a window into dynamic materials architecture
 [https://doi.org/10.5061/dryad.80gb5mm13](https://doi.org/10.5061/dryad.80gb5mm13) ## Description of the data and file structure This dataset includes modulated gradient spin echo experiments (MGSEs) for three crosslinker size variants of polydiketoenamine (PDK) (T403, T300, and T5000), Lewatit, and Pluronic F-127 gels. All samples are considered swelled with H2O and D2O. Time-resolved MGSEs are included for PDK-T5000 deconstructing in 5.0 M acids. Experiments were performed with a PM 25 NMR-MOUSE interfaced to a Kea II spectrometer using Magritek's Prospa software. ### Files and variables #### File: Pluronic\_F-127\_50percent\_wv\_H2O.zip **Description:** Transient CPMGs are contained in folder titled with the total time for each echo train; subfolders are titled with the number corresponding to N_echoes, where the number denotes the number of echoes. Within these folders, the raw echo train data and corresponding time vector are contained in a file named "data.csv." Here, the first column is time in microseconds, and the second column is echo intensity. The .png, data2.csv, .pt1 and .pt2, and .par files are additional outputs from Prospa that can be used to load data, parameters, and 1D/2D plots directly into Prospa. #### File: lewatit\_d2o.zip **Description:** Transient CPMGs are contained in folder titled with the total time for each echo train; subfolders are titled with the number corresponding to N_echoes, where the number denotes the number of echoes. Within these folders, the raw echo train data and corresponding time vector are contained in a file named "data.csv." Here, the first column is time in microseconds, and the second column is echo intensity. The .png, data2.csv, .pt1 and .pt2, and .par files are additional outputs from Prospa that can be used to load data, parameters, and 1D/2D plots directly into Prospa. #### File: T403\_d2o.zip **Description:** Transient CPMGs are contained in folder titled with the total time for each echo train; subfolders are titled with the number corresponding to N_echoes, where the number denotes the number of echoes. Within these folders, the raw echo train data and corresponding time vector are contained in a file named "data.csv." Here, the first column is time in microseconds, and the second column is echo intensity. The .png, data2.csv, .pt1 and .pt2, and .par files are additional outputs from Prospa that can be used to load data, parameters, and 1D/2D plots directly into Prospa. #### File: lewatit\_h2o.zip **Description:** Transient CPMGs are contained in folder titled with the total time for each echo train; subfolders are titled with the number corresponding to N_echoes, where the number denotes the number of echoes. Within these folders, the raw echo train data and corresponding time vector are contained in a file named "data.csv." Here, the first column is time in microseconds, and the second column is echo intensity. The .png, data2.csv, .pt1 and .pt2, and .par files are additional outputs from Prospa that can be used to load data, parameters, and 1D/2D plots directly into Prospa. #### File: Pluronic\_F-127\_50percent\_wv\_D2O.zip **Description:** Transient CPMGs are contained in folder titled with the total time for each echo train; subfolders are titled with the number corresponding to N_echoes, where the number denotes the number of echoes. Within these folders, the raw echo train data and corresponding time vector are contained in a file named "data.csv." Here, the first column is time in microseconds, and the second column is echo intensity. The .png, data2.csv, .pt1 and .pt2, and .par files are additional outputs from Prospa that can be used to load data, parameters, and 1D/2D plots directly into Prospa. #### File: T3000\_d2o.zip **Description:** Transient CPMGs are contained in folder titled with the total time for each echo train; subfolders are titled with the number corresponding to N_echoes, where the number denotes the number of echoes. Within these folders, the raw echo train data and corresponding time vector are contained in a file named "data.csv." Here, the first column is time in microseconds, and the second column is echo intensity. The .png, data2.csv, .pt1 and .pt2, and .par files are additional outputs from Prospa that can be used to load data, parameters, and 1D/2D plots directly into Prospa. #### File: T3000\_h2o.zip **Description:** Transient CPMGs are contained in folder titled with the total time for each echo train; subfolders are titled with the number corresponding to N_echoes, where the number denotes the number of echoes. Within these folders, the raw echo train data and corresponding time vector are contained in a file named "data.csv." Here, the first column is time in microseconds, and the second column is echo intensity. The .png, data2.csv, .pt1 and .pt2, and .par files are additional outputs from Prospa that can be used to load data, parameters, and 1D/2D plots directly into Prospa. #### File: T403\_h2o.zip **Description:** Transient CPMGs are contained in folder titled with the total time for each echo train; subfolders are titled with the number corresponding to N_echoes, where the number denotes the number of echoes. Within these folders, the raw echo train data and corresponding time vector are contained in a file named "data.csv." Here, the first column is time in microseconds, and the second column is echo intensity. The .png, data2.csv, .pt1 and .pt2, and .par files are additional outputs from Prospa that can be used to load data, parameters, and 1D/2D plots directly into Prospa. #### File: T5000\_d2o.zip **Description:** Transient CPMGs are contained in folder titled with the total time for each echo train; subfolders are titled with the number corresponding to N_echoes, where the number denotes the number of echoes. Within these folders, the raw echo train data and corresponding time vector are contained in a file named "data.csv." Here, the first column is time in microseconds, and the second column is echo intensity. The .png, data2.csv, .pt1 and .pt2, and .par files are additional outputs from Prospa that can be used to load data, parameters, and 1D/2D plots directly into Prospa. #### File: T5000\_h2o.zip **Description:** Transient CPMGs are contained in folder titled with the total time for each echo train; subfolders are titled with the number corresponding to N_echoes, where the number denotes the number of echoes. Within these folders, the raw echo train data and corresponding time vector are contained in a file named "data.csv." Here, the first column is time in microseconds, and the second column is echo intensity. The .png, data2.csv, .pt1 and .pt2, and .par files are additional outputs from Prospa that can be used to load data, parameters, and 1D/2D plots directly into Prospa. #### File: t5000\_hcl\_6mm.zip **Description:** Transient CPMGs are contained in folder titled with the total time for each echo train; subfolders are titled with the number corresponding to N_echoes, where the number denotes the number of echoes. Within these folders, the raw echo train data and corresponding time vector are contained in a file named "data.csv." Here, the first column is time in microseconds, and the second column is echo intensity. The .png, data2.csv, .pt1 and .pt2, and .par files are additional outputs from Prospa that can be used to load data, parameters, and 1D/2D plots directly into Prospa. #### File: t5000\_h2so4\_6mm.zip **Description:** Transient CPMGs are contained in folder titled with the total time for each echo train; subfolders are titled with the number corresponding to N_echoes, where the number denotes the number of echoes. Within these folders, the raw echo train data and corresponding time vector are contained in a file named "data.csv." Here, the first column is time in microseconds, and the second column is echo intensity. The .png, data2.csv, .pt1 and .pt2, and .par files are additional outputs from Prospa that can be used to load data, parameters, and 1D/2D plots directly into Prospa. ## Code/software No additional software is needed. Echo train data and corresponding time vectors are contained in csv files named "data.csv"; these files can be viewed in any software of choice.