Maned wolf (Chrysocyon brachyurus) urinary volatile organic compounds

These data are raw peak areas for urinary VOCs in the urine samples of 13 maned wolves (Chrysocyon brachyurus) collected weekly for 6 months over one breeding season. Information about each individual wolf is provided in the table below:<br> CallName SB# Age Sex Institution Housed with Pairing Status Breeding Information Bonita 3231 3 F Beardsley SB#3232 Unpaired NA Same sex sibling pair Chiquita 3232 3 F Beardsley SB#3231 Unpaired NA Same sex sibling pair Yellow 2845 8 F Fossil Rim * Unpaired None seen Mac 3206 4 M Fossil Rim SB#3207 (sister) Unpaired NA Female spayed Cheech 3192 3 M Philadelphia SB#3195 <br> Unpaired NA Same sex sibling pair Chong 3195 3 M Philadelphia SB#3192 <br> Unpaired NA Same sex sibling pair Flint 2810 8 M SCBI Single Unpaired NA Single Blue 2844 8 M SCBI SB#3184 Paired None seen Uno 3184 4 F SCBI SB#2844 Paired None seen Zonka 2660 10 M WOCC SB#2945 Paired Estimated breeding date = Oct 8, 2014 Kim 2945 8 F WOCC SB#2660 Paired Estimated breeding date = Oct 8, 2014 Elisa 2536 11 F Buffalo SB#3014 N/A N/A Male neutered Kev 3014 7 NeutM Buffalo SB#2536 N/A<br> N/A Male neutered Raw data from GC-MS in MassHunter’s .D format were converted into .mzXML format for data processing steps using ProteoWizard’s MSConvert tool. Files from replicates of each sample were processed together through the xcms R package using R ver 3.6.1. The xcms package contains functions to identify ion peaks, group the same ion peaks across replicates, correct retention time drift using the Obiwarp algorithm, and then use the corrected retention times to regroup ion peaks across replicates. Next, missing ion peaks were filled in. Then a deconvolution algorithm in the camera R package assigned ion peaks into compounds. Ions with the same peak shapes at the same retention times were attributed to the same group to create a compound made up of component ions. This open-source data analysis pipeline is robust, free of cost, and easily accessible, allowing analysis of hundreds or thousands of samples containing millions of ion peaks on a personal computer. Thus, this same data analysis pipeline could easily extend to other species or areas of VOC research. Ion peak areas were then averaged across the three replicates of each sample, creating one mean value per urine sample for each ion. Within each compound group, only the peak area for the quantitative ion (ion with the largest average area) was retained. This value is representative of the abundance of the VOC in that sample. These quantitative ion peak areas are the data that are shared.

本数据集为13只鬃狼（Chrysocyon brachyurus）尿液样本中的挥发性有机化合物（Volatile Organic Compounds, VOCs）原始峰面积数据。采集工作于一个繁殖季内开展，每周采样1次，持续时长共计6个月。每只受试个体的相关信息如下：
1. Bonita：SB编号3231，年龄3岁，雌性，所属机构为Beardsley，饲养同伴为SB#3232，未配对，繁殖信息无记录，为同性别同胞对
2. Chiquita：SB编号3232，年龄3岁，雌性，所属机构为Beardsley，饲养同伴为SB#3231，未配对，繁殖信息无记录，为同性别同胞对
3. Yellow：SB编号2845，年龄8岁，雌性，所属机构为Fossil Rim，无明确饲养同伴标注，未配对，未观察到繁殖行为
4. Mac：SB编号3206，年龄4岁，雄性，所属机构为Fossil Rim，饲养同伴为SB#3207（姐妹），未配对，繁殖信息无记录，雌性个体已绝育
5. Cheech：SB编号3192，年龄3岁，雄性，所属机构为Philadelphia，饲养同伴为SB#3195，未配对，繁殖信息无记录，为同性别同胞对
6. Chong：SB编号3195，年龄3岁，雄性，所属机构为Philadelphia，饲养同伴为SB#3192，未配对，繁殖信息无记录，为同性别同胞对
7. Flint：SB编号2810，年龄8岁，雄性，所属机构为SCBI，单养，未配对，繁殖信息无记录
8. Blue：SB编号2844，年龄8岁，雄性，所属机构为SCBI，饲养同伴为SB#3184，已配对，未观察到繁殖行为
9. Uno：SB编号3184，年龄4岁，雌性，所属机构为SCBI，饲养同伴为SB#2844，已配对，未观察到繁殖行为
10. Zonka：SB编号2660，年龄10岁，雄性，所属机构为WOCC，饲养同伴为SB#2945，已配对，预计繁殖日期为2014年10月8日
11. Kim：SB编号2945，年龄8岁，雌性，所属机构为WOCC，饲养同伴为SB#2660，已配对，预计繁殖日期为2014年10月8日
12. Elisa：SB编号2536，年龄11岁，雌性，所属机构为Buffalo，饲养同伴为SB#3014，配对状态无记录，繁殖信息无记录，雄性个体已绝育
13. Kev：SB编号3014，年龄7岁，绝育雄性，所属机构为Buffalo，饲养同伴为SB#2536，配对状态无记录，繁殖信息无记录

采用气相色谱-质谱联用仪（Gas Chromatography-Mass Spectrometry, GC-MS）采集的原始数据以MassHunter的.D格式存储，随后通过ProteoWizard的MSConvert工具转换为.mzXML格式以开展后续数据处理。每个样本的重复测试文件通过R语言版本3.6.1中的xcms R包统一处理，该包内置多项分析功能：识别离子峰、在重复样本间对相同离子峰进行聚类、通过Obiwarp算法校正保留时间漂移，再基于校正后的保留时间在重复样本间重新聚类离子峰。随后对缺失的离子峰进行填充补全。接下来，借助camera R包中的解卷积算法将离子峰分配至对应的化合物：保留时间一致且峰形相似的离子将被归为同一组，由此形成由组分离子构成的化合物。

本开源数据分析流程具备稳健性、零成本且易于获取，可在个人计算机上完成包含数百万离子峰的成百上千份样本的分析，因此该流程可轻松推广至其他物种或挥发性有机化合物研究领域。

随后，对每个样本的三次重复测试的离子峰面积取平均值，得到每个尿液样本对应每种离子的平均峰面积。在每个化合物组中，仅保留定量离子（平均峰面积最大的离子）的峰面积值，该值可表征对应挥发性有机化合物在样本中的丰度。本次共享的数据即为这些定量离子的峰面积数据。