Wound-associated bacterial pathogens volatilomic data

The GCMS data presented here corresponds to a recent submission to Frontiers '' Analytical Methodology for the Detection of Clinical Volatile Organic Compound (VOC) for Biomedical Applications".<br>This data represents GCMS analysis of VOCs from pure cultures of bacteria obtained using a headspace-solid phase microextraction system.<br>Sheets 1 (Long) and 2 (Wide) contain the full spectrum of VOCs that we successfully identified across all the bacteria and across different nutritional environments.<br>Sheets 3 and 4 contain temporal based abundance values of specific VOCs obtained from E. coli and P. aeruginosa samples (n=3) over different growth phases. These sheets also contain corresponding OD600 measurements (n=3) for each time point.<br>Below is the abstract to our submitted article: 'An investigation of stability and species- and strain-level specificity in bacterial volatilomes' :<br>" Microbial volatilomics is a rapidly growing field of study and has shown great potential for applications in food, farming, and clinical sectors in the future. Due to the varying experimental methods and growth conditions employed in microbial volatilomic studies as well as strain-dependent volatilomic differences, there is limited knowledge regarding the stability of microbial volatilomes. Consequently, cross-study comparisons and validation of results and data can be challenging. In this study, we investigated the stability of the volatilomes of multiple strains of <i>Staphylococcus aureus</i>, <i>Pseudomonas aeruginosa</i> and <i>Escherichia coli</i> across three frequently used nutrient-rich growth media. Strain-level specificity of the observed volatilomes of <i>E. coli</i> and <i>P. aeruginosa</i> strains was further investigated by comparing the emission of selected compounds at varying stages of cell growth. Headspace solid phase microextraction (HS-SPME) sampling coupled with gas chromatography mass spectrometry (GCMS) was used to analyse the volatilome of each strain. The whole volatilomes of the examined strains demonstrate a high degree of stability across the three examined growth media. At the compound-level, media dependent differences were observed particularly when comparing the volatilomes obtained in glucose-containing brain heart infusion (BHI) and tryptone soy broth (TSB) growth media with the volatilomes obtained in glucose-free Luria-Bertani (LB) media. Strain-level differences in the emission of specific compounds in E. coli and P. aeruginosa samples were also observed across the media. These strain-level volatilomic differences were also observed across varying phases of growth of each strain, therefore confirming that these strains had varying core and accessory volatilomes. Our results demonstrate that, at the species-level, the examined bacteria have a core volatilome that exhibits a high-degree of stability across frequently-used growth media. Media-dependent differences in microbial volatilomes offer valuable insights into identifying the cellular origin of individual metabolites. The observed differences in the core and accessory volatilomes of the examined strains illustrate the complexity of microbial volatilomics as a study while also highlighting that more strain-level investigations are needed to ultimately elucidate the whole volatilomic capabilities of microbial species in the future."

本次展示的气相色谱-质谱联用（GCMS，Gas Chromatography Mass Spectrometry）数据，对应于近期投稿至《Frontiers》期刊“生物医学应用中临床挥发性有机化合物（Volatile Organic Compound, VOC）检测分析方法”专题的研究。
本数据集涵盖了采用顶空固相微萃取（Headspace-Solid Phase Microextraction, HS-SPME）系统获取的细菌纯培养物挥发性有机化合物的GCMS分析结果。
工作表1（长格式）与工作表2（宽格式）收录了我们在所有受试细菌及不同营养环境下成功鉴定的全部挥发性有机化合物谱图信息。
工作表3与工作表4收录了从大肠杆菌（Escherichia coli, E. coli）和铜绿假单胞菌（Pseudomonas aeruginosa, P. aeruginosa）样本（n=3）的不同生长阶段中获取的特定挥发性有机化合物的时序丰度值，同时包含各时间点对应的OD600（光密度600nm，Optical Density at 600nm）测量数据（n=3）。
以下为我们投稿论文的摘要：《细菌挥发组的稳定性、物种及菌株水平特异性研究》：
"微生物挥发组学是一门快速发展的研究领域，未来在食品、农业及临床领域展现出巨大应用潜力。由于微生物挥发组学研究中采用的实验方法与生长条件各不相同，且不同菌株间的挥发组学特征存在差异，目前学界对微生物挥发组的稳定性认知仍较为有限。因此，不同研究间的结果与数据对比及验证工作往往颇具挑战。
在本研究中，我们针对三种常用营养丰富的培养基，探究了多株金黄色葡萄球菌（*Staphylococcus aureus*）、铜绿假单胞菌（*Pseudomonas aeruginosa*）及大肠杆菌（*Escherichia coli*）的挥发组稳定性。我们还通过比较不同细胞生长阶段目标化合物的释放量，进一步探究了大肠杆菌与铜绿假单胞菌菌株挥发组的菌株水平特异性。
本研究采用顶空固相微萃取（HS-SPME）结合气相色谱-质谱联用（GCMS）的方法对各菌株的挥发组进行分析。受试菌株的完整挥发组在三种受试培养基中均表现出较高的稳定性。在化合物层面，我们观察到培养基依赖性差异，尤其在比较含葡萄糖的脑心浸液肉汤（BHI，Brain Heart Infusion）与胰蛋白胨大豆肉汤（TSB，Tryptone Soy Broth）培养基的挥发组结果，与无葡萄糖的LB（Luria-Bertani）培养基的挥发组结果时，这一差异尤为显著。
不同培养基下，大肠杆菌与铜绿假单胞菌样本中特定化合物的释放量也存在菌株水平差异。在各菌株的不同生长阶段中，同样观察到这类菌株水平的挥发组学差异，由此证实这些菌株拥有各不相同的核心挥发组与附属挥发组。
本研究结果表明，在物种层面，受试细菌拥有一套核心挥发组，该核心挥发组在常用培养基中表现出较高的稳定性。微生物挥发组的培养基依赖性差异，为鉴定单个代谢产物的细胞来源提供了宝贵思路。我们观察到的受试菌株核心与附属挥发组差异，既体现了微生物挥发组学研究的复杂性，也凸显出未来需开展更多菌株水平的研究，以最终阐明微生物物种的完整挥发组学功能。"