Blood components of JSXZD-R

The chromatographic conditions included an injection volume of 4 μL, a flow rate of 0.40 mL/min, and a column temperature of 40 °C, with ultrapure water containing 0.10% formic acid as mobile phase A and acetonitrile as mobile phase B. Electrospray ionization (ESI) was used for mass spectrometric detection, and data-dependent acquisition was performed in both positive- and negative-ion modes. Raw mass spectrometry data were processed using XCMS for peak extraction, peak alignment, and retention-time correction.

Metabolites were identified by matching against an in-house database, integrated public databases, prediction databases, and the metDNA method. Compounds with an overall identification score greater than 0.50 and a coefficient of variation (CV) below 0.50 in QC samples were retained. Data from positive- and negative-ion modes were then merged, and for duplicate identifications, records with the highest identification confidence and the lowest CV were preferentially retained.Supplementary Table 1 contains 30 records of blood-absorbed components identified in the JSXZD-R group, with each row representing one screened and curated compound record.

The table mainly includes Molecular Formula, Compound, retention time (tR, min), molecular weight, Biological Function, and Classification. The tR value represents the chromatographic retention time of each compound and is expressed in minutes. Molecular formula and compound name describe the chemical identity of the detected substance; Biological Function provides information on the major reported functions of the corresponding compound; and Classification indicates its chemical category.

The identified compounds cover multiple categories, including amino acids and their derivatives, organic acids, flavonoids, phenolic acids, terpenoids, alkaloids, lipids, alcohols, and amines. Representative compounds include quercetin, ganoderic acid A, glycerol, 1-deoxynojirimycin, eplerenone, and isosteviol.This dataset consists of laboratory-based mass spectrometric detection and compound-identification data and therefore does not involve geographic coordinates, spatial coverage, or spatial resolution.

It is also not a continuous time-series dataset and thus has no temporal resolution. The main time-related information concerns the experimental procedure, including three consecutive days of administration and blood collection 1 h after the final gavage. Most fields in the table are complete; however, the Biological Function field for 15(S)-HPETE and Buphedrone is recorded as “/”, indicating that no corresponding functional annotation was provided.

No separate error range or confidence interval is reported for individual compound measurements. Data quality was controlled through QC-based CV filtering, integration of positive- and negative-ion mode data, and metabolite identification score filtering. The compound identification results may still be affected by factors such as chromatographic peak extraction and alignment, retention-time correction, mass spectrometric signal quality, database matching, and metabolite annotation.

Therefore, this dataset is primarily intended to characterize the blood-absorbed chemical components of JSXZD-R and their chemical classifications and functional annotations.