{"bundle_type":"pith_open_graph_bundle","bundle_version":"1.0","pith_number":"pith:2024:5CE44XVQDYQSWBM6DFWDLI6Q5M","short_pith_number":"pith:5CE44XVQ","canonical_record":{"source":{"id":"2407.17492","kind":"arxiv","version":2},"metadata":{"license":"http://creativecommons.org/licenses/by-nc-nd/4.0/","primary_cat":"physics.chem-ph","submitted_at":"2024-07-04T12:52:48Z","cross_cats_sorted":["cs.AI","cs.LG"],"title_canon_sha256":"7f817e7b8e0a4362f48dc7bf5854384ece214b75c8e7b1d9aabecd0da5ca4973","abstract_canon_sha256":"32e5362b0843864f6f71c1d36438197effc02bc4da61556aefd6634bc3536cb1"},"schema_version":"1.0"},"canonical_sha256":"e889ce5eb01e212b059e196c35a3d0eb3adecffdc42fb04acc107d3ceaf4dea5","source":{"kind":"arxiv","id":"2407.17492","version":2},"source_aliases":[{"alias_kind":"arxiv","alias_value":"2407.17492","created_at":"2026-07-05T09:27:57Z"},{"alias_kind":"arxiv_version","alias_value":"2407.17492v2","created_at":"2026-07-05T09:27:57Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.2407.17492","created_at":"2026-07-05T09:27:57Z"},{"alias_kind":"pith_short_12","alias_value":"5CE44XVQDYQS","created_at":"2026-07-05T09:27:57Z"},{"alias_kind":"pith_short_16","alias_value":"5CE44XVQDYQSWBM6","created_at":"2026-07-05T09:27:57Z"},{"alias_kind":"pith_short_8","alias_value":"5CE44XVQ","created_at":"2026-07-05T09:27:57Z"}],"events":[{"event_type":"record_created","subject_pith_number":"pith:2024:5CE44XVQDYQSWBM6DFWDLI6Q5M","target":"record","payload":{"canonical_record":{"source":{"id":"2407.17492","kind":"arxiv","version":2},"metadata":{"license":"http://creativecommons.org/licenses/by-nc-nd/4.0/","primary_cat":"physics.chem-ph","submitted_at":"2024-07-04T12:52:48Z","cross_cats_sorted":["cs.AI","cs.LG"],"title_canon_sha256":"7f817e7b8e0a4362f48dc7bf5854384ece214b75c8e7b1d9aabecd0da5ca4973","abstract_canon_sha256":"32e5362b0843864f6f71c1d36438197effc02bc4da61556aefd6634bc3536cb1"},"schema_version":"1.0"},"canonical_sha256":"e889ce5eb01e212b059e196c35a3d0eb3adecffdc42fb04acc107d3ceaf4dea5","receipt":{"kind":"pith_receipt","key_id":"pith-v1-2026-05","algorithm":"ed25519","signed_at":"2026-07-05T09:27:57.606105Z","signature_b64":"OR84RYYa30yJsUfpiiK073Q3S0Yhg5zvIpIvnDjAeOK5NrwHLaxenLGslk51PrqmlpLaCLEjbbz/dlmqThrxDw==","signed_message":"canonical_sha256_bytes","builder_version":"pith-number-builder-2026-05-17-v1","receipt_version":"0.3","canonical_sha256":"e889ce5eb01e212b059e196c35a3d0eb3adecffdc42fb04acc107d3ceaf4dea5","last_reissued_at":"2026-07-05T09:27:57.605537Z","signature_status":"signed_v1","first_computed_at":"2026-07-05T09:27:57.605537Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"source_kind":"arxiv","source_id":"2407.17492","source_version":2,"attestation_state":"computed"},"signer":{"signer_id":"pith.science","signer_type":"pith_registry","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"created_at":"2026-07-05T09:27:57Z","supersedes":[],"prev_event":null,"signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"2VfcqRJTfF8f3UAIsvfTYzOzPKSEr/HiPbyXvXBLta9sSpShqYkiehv2xqb2+HQwKHeNvKdVLt4oTqIkqubKAQ==","signed_message":"open_graph_event_sha256_bytes","signed_at":"2026-07-13T20:45:34.790454Z"},"content_sha256":"bf85eb955622e95f8ab7356350db4f1f794af39f1334dbea6adb6b096a8af54c","schema_version":"1.0","event_id":"sha256:bf85eb955622e95f8ab7356350db4f1f794af39f1334dbea6adb6b096a8af54c"},{"event_type":"graph_snapshot","subject_pith_number":"pith:2024:5CE44XVQDYQSWBM6DFWDLI6Q5M","target":"graph","payload":{"graph_snapshot":{"paper":{"title":"Unraveling Molecular Structure: A Multimodal Spectroscopic Dataset for Chemistry","license":"http://creativecommons.org/licenses/by-nc-nd/4.0/","headline":"","cross_cats":["cs.AI","cs.LG"],"primary_cat":"physics.chem-ph","authors_text":"Federico Zipoli, Marvin Alberts, Nina Hartrampf, Oliver Schilter, Teodoro Laino","submitted_at":"2024-07-04T12:52:48Z","abstract_excerpt":"Spectroscopic techniques are essential tools for determining the structure of molecules. Different spectroscopic techniques, such as Nuclear magnetic resonance (NMR), Infrared spectroscopy, and Mass Spectrometry, provide insight into the molecular structure, including the presence or absence of functional groups. Chemists leverage the complementary nature of the different methods to their advantage. However, the lack of a comprehensive multimodal dataset, containing spectra from a variety of spectroscopic techniques, has limited machine-learning approaches mostly to single-modality tasks for p"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2407.17492","kind":"arxiv","version":2},"verdict":{"id":null,"model_set":{},"created_at":null,"strongest_claim":"","one_line_summary":"","pipeline_version":null,"weakest_assumption":"","pith_extraction_headline":""},"integrity":{"clean":true,"summary":{"advisory":0,"critical":0,"by_detector":{},"informational":0},"endpoint":"/pith/2407.17492/integrity.json","findings":[],"available":true,"detectors_run":[],"snapshot_sha256":"c28c3603d3b5d939e8dc4c7e95fa8dfce3d595e45f758748cecf8e644a296938"},"references":{"count":0,"sample":[],"resolved_work":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57","internal_anchors":0},"formal_canon":{"evidence_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"author_claims":{"count":0,"strong_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"builder_version":"pith-number-builder-2026-05-17-v1"},"verdict_id":null},"signer":{"signer_id":"pith.science","signer_type":"pith_registry","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"created_at":"2026-07-05T09:27:57Z","supersedes":[],"prev_event":null,"signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"qEgodB2qsd/SlkKjTEno9tEWjqDfswbQzFhcFdK6w14oMZbncsAM22zXHHJi4Fc9l8da5eTukgr2g97iQTayDg==","signed_message":"open_graph_event_sha256_bytes","signed_at":"2026-07-13T20:45:34.790830Z"},"content_sha256":"2725d102d5efdafbd96e9ffacfb4f1f8458885011293defe6a4062dcaa83e51c","schema_version":"1.0","event_id":"sha256:2725d102d5efdafbd96e9ffacfb4f1f8458885011293defe6a4062dcaa83e51c"}],"timestamp_proofs":[],"mirror_hints":[{"mirror_type":"https","name":"Pith Resolver","base_url":"https://pith.science","bundle_url":"https://pith.science/pith/5CE44XVQDYQSWBM6DFWDLI6Q5M/bundle.json","state_url":"https://pith.science/pith/5CE44XVQDYQSWBM6DFWDLI6Q5M/state.json","well_known_bundle_url":"https://pith.science/.well-known/pith/5CE44XVQDYQSWBM6DFWDLI6Q5M/bundle.json","status":"primary"}],"public_keys":[{"key_id":"pith-v1-2026-05","algorithm":"ed25519","format":"raw","public_key_b64":"stVStoiQhXFxp4s2pdzPNoqVNBMojDU/fJ2db5S3CbM=","public_key_hex":"b2d552b68890857171a78b36a5dccf368a953413288c353f7c9d9d6f94b709b3","fingerprint_sha256_b32_first128bits":"RVFV5Z2OI2J3ZUO7ERDEBCYNKS","fingerprint_sha256_hex":"8d4b5ee74e4693bcd1df2446408b0d54","rotates_at":null,"url":"https://pith.science/pith-signing-key.json","notes":"Pith uses this Ed25519 key to sign canonical record SHA-256 digests. Verify with: ed25519_verify(public_key, message=canonical_sha256_bytes, signature=base64decode(signature_b64))."}],"merge_version":"pith-open-graph-merge-v1","built_at":"2026-07-13T20:45:34Z","links":{"resolver":"https://pith.science/pith/5CE44XVQDYQSWBM6DFWDLI6Q5M","bundle":"https://pith.science/pith/5CE44XVQDYQSWBM6DFWDLI6Q5M/bundle.json","state":"https://pith.science/pith/5CE44XVQDYQSWBM6DFWDLI6Q5M/state.json","well_known_bundle":"https://pith.science/.well-known/pith/5CE44XVQDYQSWBM6DFWDLI6Q5M/bundle.json"},"state":{"state_type":"pith_open_graph_state","state_version":"1.0","pith_number":"pith:2024:5CE44XVQDYQSWBM6DFWDLI6Q5M","merge_version":"pith-open-graph-merge-v1","event_count":2,"valid_event_count":2,"invalid_event_count":0,"equivocation_count":0,"current":{"canonical_record":{"metadata":{"abstract_canon_sha256":"32e5362b0843864f6f71c1d36438197effc02bc4da61556aefd6634bc3536cb1","cross_cats_sorted":["cs.AI","cs.LG"],"license":"http://creativecommons.org/licenses/by-nc-nd/4.0/","primary_cat":"physics.chem-ph","submitted_at":"2024-07-04T12:52:48Z","title_canon_sha256":"7f817e7b8e0a4362f48dc7bf5854384ece214b75c8e7b1d9aabecd0da5ca4973"},"schema_version":"1.0","source":{"id":"2407.17492","kind":"arxiv","version":2}},"source_aliases":[{"alias_kind":"arxiv","alias_value":"2407.17492","created_at":"2026-07-05T09:27:57Z"},{"alias_kind":"arxiv_version","alias_value":"2407.17492v2","created_at":"2026-07-05T09:27:57Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.2407.17492","created_at":"2026-07-05T09:27:57Z"},{"alias_kind":"pith_short_12","alias_value":"5CE44XVQDYQS","created_at":"2026-07-05T09:27:57Z"},{"alias_kind":"pith_short_16","alias_value":"5CE44XVQDYQSWBM6","created_at":"2026-07-05T09:27:57Z"},{"alias_kind":"pith_short_8","alias_value":"5CE44XVQ","created_at":"2026-07-05T09:27:57Z"}],"graph_snapshots":[{"event_id":"sha256:2725d102d5efdafbd96e9ffacfb4f1f8458885011293defe6a4062dcaa83e51c","target":"graph","created_at":"2026-07-05T09:27:57Z","signer":{"key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signer_id":"pith.science","signer_type":"pith_registry"},"payload":{"graph_snapshot":{"author_claims":{"count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57","strong_count":0},"builder_version":"pith-number-builder-2026-05-17-v1","claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"formal_canon":{"evidence_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"integrity":{"available":true,"clean":true,"detectors_run":[],"endpoint":"/pith/2407.17492/integrity.json","findings":[],"snapshot_sha256":"c28c3603d3b5d939e8dc4c7e95fa8dfce3d595e45f758748cecf8e644a296938","summary":{"advisory":0,"by_detector":{},"critical":0,"informational":0}},"paper":{"abstract_excerpt":"Spectroscopic techniques are essential tools for determining the structure of molecules. Different spectroscopic techniques, such as Nuclear magnetic resonance (NMR), Infrared spectroscopy, and Mass Spectrometry, provide insight into the molecular structure, including the presence or absence of functional groups. Chemists leverage the complementary nature of the different methods to their advantage. However, the lack of a comprehensive multimodal dataset, containing spectra from a variety of spectroscopic techniques, has limited machine-learning approaches mostly to single-modality tasks for p","authors_text":"Federico Zipoli, Marvin Alberts, Nina Hartrampf, Oliver Schilter, Teodoro Laino","cross_cats":["cs.AI","cs.LG"],"headline":"","license":"http://creativecommons.org/licenses/by-nc-nd/4.0/","primary_cat":"physics.chem-ph","submitted_at":"2024-07-04T12:52:48Z","title":"Unraveling Molecular Structure: A Multimodal Spectroscopic Dataset for Chemistry"},"references":{"count":0,"internal_anchors":0,"resolved_work":0,"sample":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2407.17492","kind":"arxiv","version":2},"verdict":{"created_at":null,"id":null,"model_set":{},"one_line_summary":"","pipeline_version":null,"pith_extraction_headline":"","strongest_claim":"","weakest_assumption":""}},"verdict_id":null}}],"author_attestations":[],"timestamp_anchors":[],"storage_attestations":[],"citation_signatures":[],"replication_records":[],"corrections":[],"mirror_hints":[],"record_created":{"event_id":"sha256:bf85eb955622e95f8ab7356350db4f1f794af39f1334dbea6adb6b096a8af54c","target":"record","created_at":"2026-07-05T09:27:57Z","signer":{"key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signer_id":"pith.science","signer_type":"pith_registry"},"payload":{"attestation_state":"computed","canonical_record":{"metadata":{"abstract_canon_sha256":"32e5362b0843864f6f71c1d36438197effc02bc4da61556aefd6634bc3536cb1","cross_cats_sorted":["cs.AI","cs.LG"],"license":"http://creativecommons.org/licenses/by-nc-nd/4.0/","primary_cat":"physics.chem-ph","submitted_at":"2024-07-04T12:52:48Z","title_canon_sha256":"7f817e7b8e0a4362f48dc7bf5854384ece214b75c8e7b1d9aabecd0da5ca4973"},"schema_version":"1.0","source":{"id":"2407.17492","kind":"arxiv","version":2}},"canonical_sha256":"e889ce5eb01e212b059e196c35a3d0eb3adecffdc42fb04acc107d3ceaf4dea5","receipt":{"algorithm":"ed25519","builder_version":"pith-number-builder-2026-05-17-v1","canonical_sha256":"e889ce5eb01e212b059e196c35a3d0eb3adecffdc42fb04acc107d3ceaf4dea5","first_computed_at":"2026-07-05T09:27:57.605537Z","key_id":"pith-v1-2026-05","kind":"pith_receipt","last_reissued_at":"2026-07-05T09:27:57.605537Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","receipt_version":"0.3","signature_b64":"OR84RYYa30yJsUfpiiK073Q3S0Yhg5zvIpIvnDjAeOK5NrwHLaxenLGslk51PrqmlpLaCLEjbbz/dlmqThrxDw==","signature_status":"signed_v1","signed_at":"2026-07-05T09:27:57.606105Z","signed_message":"canonical_sha256_bytes"},"source_id":"2407.17492","source_kind":"arxiv","source_version":2}}},"equivocations":[],"invalid_events":[],"applied_event_ids":["sha256:bf85eb955622e95f8ab7356350db4f1f794af39f1334dbea6adb6b096a8af54c","sha256:2725d102d5efdafbd96e9ffacfb4f1f8458885011293defe6a4062dcaa83e51c"],"state_sha256":"a55c6cbc9ad8de1491c83e14d68ab7ece30758ee4f73be7ad9288cc22eb26bd4"},"bundle_signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"0S5b3EjYiQ7D6ducEGm8wAAxzTJp6WPVzUWeoW+U6lnrSCiEBsKNIFJKQXDWoXkpA+oEO8vMAtYr/3LqS2NQAA==","signed_message":"bundle_sha256_bytes","signed_at":"2026-07-13T20:45:34.792860Z","bundle_sha256":"47fd5114605489933968eb39a2a27b9a7bde54a1b1e494b567f97618308de8d5"}}