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AutoLEI: An XDS-based Graphical User Interface for Automated Real-time and Offline Batch 3D ED/MicroED Data Processing

Authors: Wang, Lei; Chen, Yinlin; Scaletti Hutchinson, Emma; Stenmark, Pål; Hofer, Gerhard; Xu, Hongyi; Zou, Xiaodong;

AutoLEI: An XDS-based Graphical User Interface for Automated Real-time and Offline Batch 3D ED/MicroED Data Processing

Abstract

AutoLEI is an XDS-based GUI designed for real-time and batch processing of MicroED/3DED datasets. It provides a user-friendly platform for rapid, automated data processing and merging of multiple MicroED datasets, with well-designed and significantly streamlined structure determination workflows. Version selection: AutoLEI v-1.0.0: version demonstrated in the paper (https://doi.org/10.1101/2025.04.12.648515). Data available: https://zenodo.org/records/14536385 AutoLEI v-1.0.2: latest beta version 1. Key FeaturesUser-friendly interface: Simplifies MicroED data processing, requiring minimal manual input.-Batch Processing: Handles large numbers of datasets with automated workflows.-Real-Time Data Processing: Provides live feedback during data collection.Versatility: Supports diverse samples, including small molecules and proteins workflow. 2. Installation Operating Systems: Linux or Windows via [WSL](https://en.wikipedia.org/wiki/Windows_Subsystem_for_Linux) (versions 1/2).Software Dependencies:Python 3.8+ with libraries specified in `pyproject.toml`.[XDS](https://xds.mr.mpg.de/) and [XDSGUI](https://wiki.uni-konstanz.de/xds/index.php/XDSGUI).Optional tools: `xprep` for advanced features and LibreOffice for `.xlsx` files in Linux. Steps:a) Install via pip: bash pip install autolei For historical versions, use: bash pip install autolei-[version_name].zip b) Manual installation: Follow the steps in the AutoLEI_Tutorial.pdf and https://gitlab.com/395736627tristone/automicroedgui/-/wikis/home. 3. UsageCommand-line Usage Launch the GUI bash autolei Note: The first launch may take slightly longer as dependencies initialize. Configure Settings: bash autolei_setting The opened .ini file includes settings on screen scaling, multi-thread and report format. Import Instrument: bash autolei_add_instrument [instrument_setting_file] 4. GUI pagesAutoLEI is organised into multiple working pages:- Input: Configure experiment parameters and generate input files.- XDSRunner: Automate initial processing and data quality inspection.- CellCorr: Update unit cell information and refine settings.- XDSRefine: Fine-tune processing parameters, including rotation axis and scaling.- MergeData: Filter and merge datasets for downstream analysis.- Cluster&Output: Perform clustering and generate outputs for structure determination.- Expert: Miscellaneous tools for data reduction and PETS2-related function.- RealTime: Live data processing with real-time feedback and automatic merging. 5. Documentation and other sourcesDetailed guides and examples can be found in: - Tutorial for AutoLEI- PyPI: https://pypi.org/project/autolei/ - Gitlab (our Wiki): https://gitlab.com/395736627tristone/automicroedgui/-/wikis/home 6. Authors and AcknowledgmentsDeveloped by Lei Wang and Yinlin Chen. Contributions from Gerhard Hofer, Hongyi Xu, and Xiaodong Zou at Stockholm University. The project integrates valuable resources from [edtools](https://github.com/instamatic-dev/edtools). 7. LicenseThe software is licensed under the BSD 3-Clause License.

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This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
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popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
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influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
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