Whole-soil warming drives depth-dependent molecular reorganization of dissolved organic matter in alpine grassland

This dataset supports the manuscript entitled “Whole-soil warming drives depth-dependent molecular reorganization of dissolved organic matter in alpine grassland”. The data include processed Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS) results for soil dissolved organic matter (DOM) collected from an eight-year in situ whole-soil warming experiment in an alpine meadow on the northeastern Tibetan Plateau. Soil samples were collected from control and warmed plots across four depth intervals spanning the 0–100 cm soil profile: 0–10 cm, 10–30 cm, 30–60 cm and 60–100 cm. The dataset contains sample metadata, assigned molecular formulae, peak mass-to-charge ratios, signal intensities or relative intensities, elemental groups, operational compound classes, and molecular traits used in the manuscript, including H/C, O/C, N/C, modified aromaticity index, double bond equivalents, Kendrick mass defect for CH2, nominal oxidation state of carbon, and carbon efficiency. The dataset also includes information needed to identify treatment-specific molecular assemblages and to reproduce the molecular composition, molecular trait, and depth-dependent response analyses reported in the study. DOM was extracted from soil using Milli-Q water, purified by PPL solid-phase extraction, and analysed using negative electrospray ionization FT-ICR-MS. Molecular formulae were assigned after peak filtering and quality control according to the procedures described in the associated manuscript. These data are intended to support reproducibility and reuse in studies of soil DOM chemistry, alpine soil carbon cycling, climate warming experiments, and molecular-level biogeochemical responses to global change.本数据集支持题为《全土增温驱动高寒草地溶解性有机质深度依赖型分子重组》的研究手稿。数据集包含来自青藏高原东北部高寒草甸为期8年的原位全土增温实验中采集的土壤溶解性有机质（dissolved organic matter, DOM）的处理后傅里叶变换离子回旋共振质谱（Fourier transform ion cyclotron resonance mass spectrometry, FT-ICR-MS）分析结果。土壤样品采集自0-100 cm土壤剖面的四个深度区间的对照组与增温组样地，深度区间分别为0-10 cm、10-30 cm、30-60 cm及60-100 cm。 本数据集包含手稿中使用的样品元数据、指定分子式、峰质荷比、信号强度或相对强度、元素基团、操作定义化合物类别以及分子性状，具体包括H/C、O/C、N/C、修正芳香性指数、双键当量、CH2基团肯德里克质量亏损、碳名义氧化态及碳利用效率。本数据集还包含用于识别处理特异性分子集合体，以及复现研究中报道的分子组成、分子性状及深度依赖响应分析所需的相关信息。 研究采用密理博超纯水（Milli-Q water）从土壤中提取溶解性有机质，经PPL固相萃取纯化后，采用负电喷雾电离傅里叶变换离子回旋共振质谱（FT-ICR-MS）进行分析。根据相关手稿中描述的流程，经过峰过滤与质量控制后完成分子式指定。本数据集旨在为土壤DOM化学、高寒土壤碳循环、气候增温实验以及全球变化下分子尺度生物地球化学响应相关研究的可重复性与再利用提供支持。