Untargeted LC-MS metabolomics raw data of human fecal samples from a longitudinal preterm infant NICU cohort

This record contains untargeted LC-MS metabolomics raw data from human fecal samples collected in a longitudinal cohort of preterm infants cared for in the neonatal intensive care unit (NICU). The dataset is associated with the manuscript, “Neonatal Intensive Care Unit Exposures Reprogram Microbiome-Metabolome Trajectories and Modulate Host Calprotectin in Preterm Infants: A Longitudinal Multi-omics Study”. The deposit contains raw metabolomics files for 383 biological samples and 52 QC files (26 POS and 26 NEG). To improve transparency and traceability, the upload is organized into 39 sample-ordered ZIP archives, each containing POS and NEG raw files for 10 biological samples, plus 1 dedicated QC ZIP archive. The record also includes a batch plan, batch membership table, raw file manifest, public untargeted sample metadata subset, and SHA256 checksums. Related resources: 16S rRNA sequencing data are available in the NCBI Sequence Read Archive under BioProject PRJNA1163054. Analysis code is available at https://github.com/EHMCstudy/NICU-exposures-study.本数据集包含来自新生儿重症监护病房（NICU）收治的早产婴儿纵向队列收集的人类粪便样本的非靶向液相色谱-质谱联用（Liquid Chromatography-Mass Spectrometry, LC-MS）代谢组学原始数据。本数据集关联于题为《新生儿重症监护病房暴露重塑早产婴儿微生物组-代谢组轨迹并调控宿主钙卫蛋白：一项纵向多组学研究》的学术论文。 本次提交包含383份生物样本与52份质量控制（Quality Control, QC）样本的原始代谢组学文件，其中26份为正离子模式（Positive ion mode, POS），26份为负离子模式（Negative ion mode, NEG）。为提升数据透明度与可追溯性，上传文件被整理为39个按样本排序的ZIP压缩归档文件，每个归档包含10份生物样本的正、负离子模式原始文件，另有1个专属质量控制压缩归档。本数据集还包含批次处理方案、批次成员表、原始文件清单、公开的非靶向样本元数据子集，以及SHA256校验和。 相关资源：16S核糖体RNA（16S rRNA）测序数据可在美国国家生物技术信息中心（National Center for Biotechnology Information, NCBI）的序列读取档案（Sequence Read Archive, SRA）下的生物项目（BioProject）PRJNA1163054中获取。分析代码已上传至https://github.com/EHMCstudy/NICU-exposures-study。