Compound identification was based on accurate mass (error <5 ppm), MS/MS fragmentation, retention time matching with standards, and literature comparison.
"],"repository":["MetaboLights"],"study_status":["Public"],"ptm_modification":[""],"instrument_platform":["Liquid Chromatography MS - positive - hilic","Liquid Chromatography MS - negative - hilic"],"chromatography_protocol":["Untargeted metabolomic profiling was conducted on a Vanquish UHPLC system (Thermo Fisher Scientific, USA) coupled to an Orbitrap Exploris 120 high-resolution mass spectrometer equipped with an electrospray ionization (ESI) source. Chromatographic separation was carried out on an ACQUITY UPLC HSS T3 column (2.1 mm × 100 mm, 1.8 μm; Waters, USA) maintained at 35 °C. The mobile phase consisted of 0.1% aqueous formic acid (A) and methanol (B) at a flow rate of 0.4 mL/min. The gradient program was as follows: 0-3 min, 5-10% B; 3-10 min, 10-30% B; 10-20 min, 30-40% B; 20-30 min, 40-100% B; 30-32 min, 100% B; and 33-38 min, 5% B for column re-equilibration. The column temperature was maintained at 35 °C, and the injection volume was 4 µL.
"],"publication":["Comprehensive quality standardization of Haizhixiaolin capsules via multi-component fingerprinting and metabolomic."],"submitter_name":["Duo Keai"],"submitter_affiliation":["Peking University"],"organism_part":["ROOT"],"technology_type":["mass spectrometry assay"],"disease":[""],"extraction_protocol":["For sample preparation, capsule contents (0.5 g) from each batch were accurately weighed into a 50 mL centrifuge tube, mixed with 20 mL of 70% aqueous methanol, and ultrasonically extracted at 35 °C for 60 min. After centrifugation, the supernatant was collected. All solutions were stored at 4 °C in the dark until analysis.
"],"organism":["Anemarrhenae Rhizoma"],"full_dataset_link":["https://www.ebi.ac.uk/metabolights/MTBLS14148"],"author":["RUI GUAN. Anhui University of Chinese Medicine. guanrui@stu.ahtcm.edu.cn.","Rongchun Han. Anhui University of Chinese Medicine. hanr@ahtcm.edu.cn."],"data_transformation_protocol":["raw MS data were processed using Compound Discoverer 3.4 for feature extraction and alignment.
"],"study_factor":["Group"],"submitter_email":["keaiduoduo998@126.com"],"sample_collection_protocol":["Ten batches of HZXL were kindly provided by Taihe Hospital of Traditional Chinese Medicine (Fuyang, China), with batch numbers 21060901, 21071201, 21081601, 21082301, 22072801, 22062901, 21081801, 22093001, 22112501, and 22121701
"],"omics_type":["Metabolomics"],"study_design":["Thermo Scientific Vanquish UHPLC System","UHPLC-Orbitrap MS","Anemarrhenae Rhizoma","metabolite profiling assay","ROOT","quality control","metabolomics","Thermo Scientific Orbitrap Exploris 120","150-1500","HPLC fingerprint","sample","TOPSIS"],"curator_keywords":["Thermo Scientific Vanquish UHPLC System","UHPLC-Orbitrap MS","Anemarrhenae Rhizoma","metabolite profiling assay","ROOT","quality control","metabolomics","Thermo Scientific Orbitrap Exploris 120","150-1500","HPLC fingerprint","sample","TOPSIS"],"mass_spectrometry_protocol":["Mass spectrometric detection was performed in both positive and negative ionization modes over a full scan range of m/z 150–1500. The ESI source parameters were optimized as follows: spray voltage, 3.5 kV in positive mode and 2.5 kV in negative mode; sheath gas pressure, 50 arbitrary units; auxiliary gas pressure, 12 arbitrary units; ion transfer tube temperature, 325 °C; and vaporizer temperature, 350 °C. Data-dependent MS/MS acquisition was performed for structural elucidation using a normalized collision energy of 30%. Instrument control and data acquisition were managed by Xcalibur software (version 4.1, Thermo Fisher Scientific).Untargeted metabolomic profiling was conducted on a Vanquish UHPLC system (Thermo Fisher Scientific, USA) coupled to an Orbitrap Exploris 120 high-resolution mass spectrometer equipped with an electrospray ionization (ESI) source.
"],"additional_accession":[]},"is_claimable":false,"name":"Comprehensive quality standardization of Haizhixiaolin capsules via multi-component fingerprinting and metabolomic","description":"Haizhixiaolin Capsule (HZXL), a traditional Chinese medicine hospital preparation for treating chronic prostatitis and urinary disorders, consists of ten herbal components. Due to the complexity of its multi-component nature, establishing a robust quality control system remains challenging. This study presents the first systematic quality evaluation of HZXL using high-performance liquid chromatography (HPLC) fingerprinting combined with ultra-high-performance liquid chromatography-Orbitrap mass spectrometry (UHPLC-Orbitrap MS) untargeted metabolomics. Based on high-performance liquid chromatography, four reference standards (caffeic acid, geniposide, myricitrin, and calceolarioside B) were used as markers for the fingerprint analysis of ten batches of HZXL, and the results demonstrated excellent similarity (>0.930). Using liquid chromatography-mass spectrometry (LC-MS), untargeted metabolomics identified 152 compounds, predominantly flavonoids, iridoid glycosides, phenolic acids, and organic acids. Chemometric analysis, including hierarchical cluster analysis (HCA) and principal component analysis (PCA) on six representative batches, revealed high overall batch consistency with only minor inter-batch variations. The Technique for Order Preference by Similarity to Ideal Solution (TOPSIS) combined with entropy weighting was applied to screen core quality markers from the 152 identified compounds. Chlorogenic acid, glycyrrhetinic acid, geniposide, luteolin, quercetin, and caffeic acid ranked highest based on PC loadings, stability, relative abundance, and pharmacological activity scores. This multi-component quality evaluation framework, integrating fingerprinting, high-resolution metabolomics, and advanced chemometrics, provides a scientific basis for establishing comprehensive multi-indicator quality standards, improving batch-to-batch reproducibility, and supporting the modernization and internationalization of HZXL.","dates":{"publication":"2026-03-26","submission":"2026-03-26"},"accession":"MTBLS14148","cross_references":{}}