ToF-SIMS raw data for "Bridging the Gap: Electrode Microstructure and Interphase Characterization by Combining ToF-SIMS and Machine Learning"

Abstract

ToF-SIMS raw data for the paper "Bridging the Gap: Electrode Microstructure and Interphase Characterization by Combining ToF-SIMS and Machine Learning". In the article accompanying the raw data published here, an analytical method is presented to analyze large battery electrode microstructures using time-of-flight secondary ion mass spectrometry (ToF-SIMS). This enables imaging of the spatial distribution of the main phases (e.g., active material, carbon-binder domain) and the degradation products formed during cycling (solid or cathode-electrolyte interphase). Focus is on imaging the microstructure and single particle/agglomerates of large 2D electrode cross sections. The article further demonstrates that this analysis can be extended to 3D electrode microstructures when ToF-SIMS and specific machine learning techniques are combined.

File types of ToF-SIMS raw data (.itax, .itmx, and .itm) can be opened, read and evaluated with the SurfaceLab software of IONTOF GmbH company (Muenster, Germany). ToF-SIMS data are also exported to 2D imzML (pixel spectra) and txt files.

In the following each file is listed with the respective description to it:

- Cycled_graphite_9014_DE_2048_250_after SE cleaning_1.itax --> .itax file used for Figure 1 (cycled graphite electrode) - cycled_graphite_9014_de_2048_250_after se cleaning_1.txt --> .txt file used for Figure 1 (cycled graphite electrode) - Cycled_graphite_9014_DE_2048_250_after SE cleaning_1_itmx.7z --> zipped .itmx file used for Figure 1 (cycled graphite electrode) - Cycled_graphite_9014_DE_2048_250_after SE cleaning_1_ImzML.7z --> zipped .ImzML file used for Figure 1 (cycled graphite electrode) - Cycled_graphite_9014_DE_2048_250_after SE cleaning_1_ibd.7z --> zipped .ibd file used for Figure 1 (cycled graphite electrode) - Cycled_graphite_9014_DE_2048_250_after SE cleaning_1.zip.001 to 004 --> in 4 parts-zipped .itm file used for Figure 1 (cycled graphite electrode)

- Graphite_cycled_9014_cathode_DE_250x250µm²_2048_after FIB and SE.itax --> .itax file used for Figure 4, Figures S6-S8 (file was named wrong, it is an analysis of an NMC electrode) - graphite_cycled_9014_cathode_de_250x250µm²_2048_after fib and se_.txt --> .txt file used for Figure 4, Figures S6-S8 (file was named wrong, it is an analysis of an NMC electrode) - Graphite_cycled_9014_cathode_DE_250x250µm²_2048_after FIB and SE_itmx.7z --> zipped .itmx file used for Figure 4, Figures S6-S8 (file was named wrong, it is an analysis of an NMC electrode) - Graphite_cycled_9014_cathode_DE_250x250µm²_2048_after FIB and SE.ImzML --> .ImzML file used for Figure 4, Figures S6-S8 (file was named wrong, it is an analysis of an NMC electrode) - Graphite_cycled_9014_cathode_DE_250x250µm²_2048_after FIB and SE_ibd.7z --> zipped .ibd file used for Figure 4, Figures S6-S8 (file was named wrong, it is an analysis of an NMC electrode) - Graphite_cycled_9014_cathode_DE_250x250µm²_2048_after FIB and SE.zip.001 to 006 --> in 6 parts zipped .itm file used for Figure 4, Figures S6-S8 (file was named wrong, it is an analysis of an NMC electrode)

- Pre_30_Ref_DE_250_2040_5shots_1frame_FIBlong_FIBpolish_1.itax --> .itax file used for Figure 3, Figure 5, Figure S5 (prelithiated reference electrode) - pre_30_ref_de_250_2040_5shots_1frame_fiblong_fibpolish_1.txt --> .txt file used for Figure 3, Figure 5, Figure S5 (prelithiated reference electrode) - Pre_30_Ref_DE_250_2040_5shots_1frame_FIBlong_FIBpolish_1_itmx.7z --> zipped .itmx file used for Figure 3, Figure 5, Figure S5 (prelithiated reference electrode) - Pre_30_Ref_DE_250_2040_5shots_1frame_FIBlong_FIBpolish_1_lmzML.7z --> zipped .ImzML file used for Figure 3, Figure 5, Figure S5 (prelithiated reference electrode) - Pre_30_Ref_DE_250_2040_5shots_1frame_FIBlong_FIBpolish_1_ibd.7z --> zipped .ibd file used for Figure 3, Figure 5, Figure S5 (prelithiated reference electrode) - Pre_30_Ref_DE_250_2040_5shots_1frame_FIBlong_FIBpolish_1.zip.001 to 007 --> in 7 parts zipped .itm file used for Figure 3, Figure 5, Figure S5 (prelithiated reference electrode)

- Gr_HC_Si_one layer_negative_DE_2048pixels_rotated_after FIB_2.itax --> itax file used for Figure 2, Figures S2-S5 (graphite-silicon electrode) - gr_hc_si_one layer_negative_de_2048pixels_rotated_after fib_2.txt --> .txt file used for Figure 2, Figures S2-S5 (graphite silicon electrode) - Gr_HC_Si_one layer_negative_DE_2048pixels_rotated_after FIB_2.itmx --> itmx file used for Figure 2, Figures S2-S5 (graphite silicon electrode) - Gr_HC_Si_one layer_negative_DE_2048pixels_rotated_after FIB_2_ImzML.7z --> zipped ImzML file used for Figure 2, Figures S2-S5 (graphite silicon electrode) - Gr_HC_Si_one layer_negative_DE_2048pixels_rotated_after FIB_2.ibd --> ibd file used for Figure 2, Figures S2-S5 (graphite silicon electrode) - Gr_HC_Si_one layer_negative_DE_2048pixels_rotated_after FIB_2.zip.001 to 004 --> in 4 parts-zipped .itm file used for Figure 2, Figures S2-S5 (graphite silicon electrode)