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@ARTICLE{Gao:620200,
author = {Gao, Yunyun and Ginn, Helen and Thorn, Andrea},
title = {{R}obust and automatic beamstop shadow outlier rejection:
combining crystallographic statistics with modern clustering
under a semi-supervised learning strategy},
journal = {Acta crystallographica / Section D},
volume = {80},
number = {10},
issn = {2059-7983},
address = {Bognor Regis},
publisher = {Wiley},
reportid = {PUBDB-2025-00076},
pages = {722-732},
year = {2024},
abstract = {During the automatic processing of crystallographic
diffraction experiments, beamstop shadows are often
unaccounted for or only partially masked. As a result of
this, outlier reflection intensities are integrated, which
is a known issue. Traditional statistical diagnostics have
only limited effectiveness in identifying these outliers,
here termed Not-Excluded-unMasked-Outliers (NEMOs). The
diagnostic tool AUSPEX allows visual inspection of NEMOs,
where they form a typical pattern: clusters at the
low-resolution end of the AUSPEX plots of intensities or
amplitudes versus resolution. To automate NEMO detection, a
new algorithm was developed by combining data statistics
with a density-based clustering method. This approach
demonstrates a promising performance in detecting NEMOs in
merged data sets without disrupting existing data-reduction
pipelines. Re-refinement results indicate that excluding the
identified NEMOs can effectively enhance the quality of
subsequent structure-determination steps. This method offers
a prospective automated means to assess the efficacy of a
beamstop mask, as well as highlighting the potential of
modern pattern-recognition techniques for automating outlier
exclusion during data processing, facilitating future
adaptation to evolving experimental strategies.},
cin = {FS-CFEL-1 / FS-CFEL-1-DNMX},
ddc = {530},
cid = {I:(DE-H253)FS-CFEL-1-20120731 /
I:(DE-H253)FS-CFEL-1-DNMX-20231108},
pnm = {633 - Life Sciences – Building Blocks of Life: Structure
and Function (POF4-633) / VH-NG-19-02 - Working with RoPE:
Representation of Protein Entities $(2023_IVF-VH-NG-19-02)$
/ DFG project G:(GEPRIS)390715994 - EXC 2056: CUI: Advanced
Imaging of Matter (390715994)},
pid = {G:(DE-HGF)POF4-633 / $G:(DE-HGF)2023_IVF-VH-NG-19-02$ /
G:(GEPRIS)390715994},
experiment = {EXP:(DE-MLZ)NOSPEC-20140101},
typ = {PUB:(DE-HGF)16},
pubmed = {pmid:39361355},
UT = {WOS:001329882300002},
doi = {10.1107/S2059798324008519},
url = {https://bib-pubdb1.desy.de/record/620200},
}