Data from: An optimized protocol for large-scale in situ sampling and analysis of volatile organic compounds

Chemical ecology is an ever‐expanding field with a growing interest in population‐ and community‐level studies. Many such studies are hindered due to lack of an efficient and accelerated protocol for large‐scale sampling and analysis of chemical compounds. Here, we present an optimized protocol for such large‐scale study of volatiles. A large‐scale in situ study to understand role of semiochemicals in variation in mating success of lekking blackbuck was conducted. Suitable methods for sampling and statistical analysis were identified by testing and comparing the efficiencies of available techniques to reduce analysis time while retaining sensitivity and comprehensiveness. Solid‐phase extraction using polydimethylsiloxane, analysis using a semiautomated detection of retention time and base peak, and statistical analysis using random forest algorithm were identified as the most efficient methods for large‐scale in situ sampling and analysis of volatiles. The protocol for large‐scale volatile analysis can facilitate evolutionary and metaecological studies of volatiles in situ from all types of biological samples. The protocol has potential for wider application with the analysis and interpretation methods being suitable for all kinds of semiochemicals, including nonvolatile chemicals.

化学生态学是一门持续发展的学科，种群与群落水平的相关研究正日益受到学界关注。然而，此类诸多研究往往因缺乏高效快捷的大规模化学物质采样与分析流程而难以推进。为此，本研究针对挥发性物质的大规模研究开发了一套优化实验流程。此前，我们曾开展一项大规模原位（in situ）研究，以探究信息化合物（semiochemicals）在求偶场繁殖的黑羚（blackbuck）交配成功率变异中的作用。研究通过测试并对比现有技术的应用效率，筛选出既能缩短分析时长，又能保留检测灵敏度与覆盖广度的采样与统计分析方法。最终确定以聚二甲基硅氧烷（polydimethylsiloxane）为介质的固相萃取技术、基于保留时间与基峰的半自动检测分析方法，以及结合随机森林算法的统计分析方案，作为大规模原位挥发性物质采样与分析的最优策略。这套大规模挥发性物质分析流程，可助力各类生物样本中挥发性物质的原位演化与元生态学（metaecological）研究。且其分析与解读方法适用于包括非挥发性物质在内的各类信息化合物，因此具备更广泛的应用前景。