Data · dataset · 2026
UHPLC‑Q‑Exactive‑Orbitrap‑MS/MS based chemical profiling of YH0618: raw data, processed peak list and compound identification
Listed in ScienceDB
This dataset presents the chemical composition of YH0618, a [traditional Chinese medicine formula / natural product extract], characterized by ultrahigh-performance liquid chromatography coupled with tandem mass spectrometry (UHPLC‑MS/MS).
Description
The data include a comprehensive annotated compound table listing retention times, observed m/z, adduct types, molecular formulas, mass errors, MS/MS fragments, and relative abundances for each identified or putatively annotated constituent, alongside raw spectral files (e.g., .mzML or .raw) and instrument parameters.
The dataset enables reuse for natural product dereplication, pharmacological prioritization of bioactive compounds, quality control method development, and computational MS/MS prediction modeling. No human or animal subjects were involved, and the data are released under a CC‑BY 4.0 license to maximize discoverability and reuse, with no ethical or legal restrictions beyond proper attribution.
Links
Where it is published
- DOI doi.org/10.57760/sciencedb.40179 ↗
DOI / persistent id · from scidb cn
Catalogue records · 1
- OAI-PMH record scidb.cn/oai?verb=GetRecord&metadataPrefix=oai_dc&identifier=10.57760%2… ↗
metadata API · from scidb cn
Topics
- From keywords
- Earth & Environmental Science · Engineering · Humanities · Life Sciences · Medicine & Health · Social Science
- Inferred from text
- Mass spectrometry 75% · Medical biochemistry and metabolomics 69% · Tabular 65%
Provenance · 1 source records, 14 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| ScienceDB | 10.57760/sciencedb.40179 | 10 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| access_level | source · scidb cn | connector:scidb_cn@1.0.0 | |
| concepts[field].anzsrc:group:3205 | enrichment · scidb cn | taxonomy-embedding@1.0.0 | title+keywords+description (69%) |
| concepts[field].local:field:earth-environmental | mapping · scidb cn | connector:scidb_cn@1.0.0 | |
| concepts[field].local:field:engineering | mapping · scidb cn | connector:scidb_cn@1.0.0 | |
| concepts[field].local:field:humanities | mapping · scidb cn | connector:scidb_cn@1.0.0 | |
| concepts[field].local:field:life-sciences | mapping · scidb cn | connector:scidb_cn@1.0.0 | |
| concepts[field].local:field:medicine-health | mapping · scidb cn | connector:scidb_cn@1.0.0 | |
| concepts[field].local:field:social-science | mapping · scidb cn | connector:scidb_cn@1.0.0 | |
| concepts[modality].local:modality:mass-spectrometry | enrichment · scidb cn | keyword-concept-rules@1.0.0 | title+description (75%) |
| concepts[modality].local:modality:tabular | enrichment · scidb cn | keyword-concept-rules@1.0.0 | title+description (65%) |
| description | source · scidb cn | connector:scidb_cn@1.0.0 | /metadata/dc/description |
| license_text | source · scidb cn | connector:scidb_cn@1.0.0 | |
| publication_date | source · scidb cn | connector:scidb_cn@1.0.0 | |
| title | source · scidb cn | connector:scidb_cn@1.0.0 | /metadata/dc/title |