{"doi":"10.1063/4.0000269","title":"Scaling and merging time-resolved pink-beam diffraction with variational inference","abstract":"Time-resolved x-ray crystallography (TR-X) at synchrotrons and free electron lasers is a promising technique for recording dynamics of molecules at atomic resolution. While experimental methods for TR-X have proliferated and matured, data analysis is often difficult. Extracting small, time-dependent changes in signal is frequently a bottleneck for practitioners. Recent work demonstrated this challenge can be addressed when merging redundant observations by a statistical technique known as variational inference (VI). However, the variational approach to time-resolved data analysis requires identification of successful hyperparameters in order to optimally extract signal. In this case study, we present a successful application of VI to time-resolved changes in an enzyme, DJ-1, upon mixing with a substrate molecule, methylglyoxal. We present a strategy to extract high signal-to-noise changes in electron density from these data. Furthermore, we conduct an ablation study, in which we systematically remove one hyperparameter at a time to demonstrate the impact of each hyperparameter choice on the success of our model. We expect this case study will serve as a practical example for how others may deploy VI in order to analyze their time-resolved diffraction data.","journal":"Structural Dynamics","year":2024,"id":464488,"datarank":0.0,"base_score":0.0,"endowment":0.0,"self_citation_contribution":0.0,"citation_network_contribution":0.0,"self_endowment_contribution":0.0,"citer_contribution":0.0,"corpus_percentile":null,"corpus_rank":null,"citation_count":5,"citer_count":0,"citers_with_citation_signal":0,"citers_with_endowment":0,"datacite_reuse_total":0,"is_dataset":false,"is_dataset_confidence":0.9483,"is_data_producer":false,"deposit_databanks":null,"is_oa":true,"file_count":0,"downloads":0,"has_version_chain":false,"published_date":"2024-01-01","fair_score":null,"fair_percentile":null,"algorithm_id":"datarank_citation_only_1hop_v6","ranking_scope":"data_only","authors":[{"id":875082,"name":"Cole Dolamore","orcid":"0000-0002-7274-1014","position":1,"is_corresponding":false},{"id":662933,"name":"Harrison K. Wang","orcid":"0000-0003-4275-9472","position":2,"is_corresponding":false},{"id":890372,"name":"Robert Henning","orcid":"0000-0003-4404-0189","position":3,"is_corresponding":false},{"id":388663,"name":"Mark A. Wilson","orcid":"0000-0001-6317-900X","position":4,"is_corresponding":false},{"id":240542,"name":"Lois Pollack","orcid":"0000-0002-9366-4396","position":5,"is_corresponding":false},{"id":560604,"name":"V. Šrajer","orcid":"0000-0003-0710-290X","position":6,"is_corresponding":false},{"id":810068,"name":"Doeke R. Hekstra","orcid":"0000-0003-2332-9223","position":7,"is_corresponding":false},{"id":521867,"name":"Kevin M. Dalton","orcid":"0000-0001-9396-085X","position":8,"is_corresponding":false},{"id":642999,"name":"Kara A. Zielinski","orcid":"0000-0002-9907-5058","position":0,"is_corresponding":true}],"reference_count":58,"raw_metadata":null,"created_at":"2026-07-19T02:04:42.082401Z","pmid":"39629168","pmcid":null,"fwci":null,"citation_percentile":null,"influential_citations":0,"oa_status":null,"license":null,"views":0,"total_file_size_bytes":0,"version_count":0,"fair_f":null,"fair_a":null,"fair_i":null,"fair_r":null,"fair_zscore":null,"fair_rationale":null,"fair_model":null,"fair_agent_version":null,"fair_fulltext_source":null,"fair_has_llm":null,"fair_computed_at":null,"clinical_trials":[],"software_tools":[],"db_accessions":[],"linked_datasets":[],"topics":[]}