HRMS files obtained from the analysis of polyethylene microplastics exposed to the Mediterranean Sea for 8 weeks

These files contain the GC-QTOF-HRMS and LC-QTOF-HRMS data associated with the manuscript:

Screening of organic chemicals associated to virgin low-density polyethylene microplastic pellets exposed to the Mediterranean Sea environment by combining gas chromatography and liquid chromatography coupled to quadrupole-time-of-flight mass spectrometry. Science of the Total Environment. 2024, article number 171250.  https://doi.org/10.1016/j.scitotenv.2024.171250 

It contains the raw GC-HRMS and LC-HRMS files (Agilent format) of polyethylene microplastics (MPs) exposed to the Mediterranean Sea for 8 weeks. For further information on extraction of chemicals from MPs and detailed determination conditions, please read the related publication.

GC-HRMS data was acquired in electron ionization in a 7200 quadrupole time-of-flight (QTOF) mass spectrometer from Agilent Technologies. Both centroid and profile spectra were recorded. Both the raw extract in ethyl acetate and the extract after derivatization with MSTFA were recorded.

These are provided in separate zip files:- GC-QTOF.zip contains data from raw extracts- GC-QTOF_der.zip contains data from derivatized extracts

These Zip files contain 3 replicates of each exposure time (0-8 weeks) and 3 replicates of a blank.

LC-HRMS data was acquired with an Agilent 6550 QTOF in AutoMSMS (data-dependent acquisition, DDA) equiped with an electrospray source in centroid mode only and is stored in the file:- LC-QTOF.zip

These Zip files contain 3 replicates of each exposure time (0, 4 and 8 weeks only) and 3 replicates of a blank, both in positive and negative ionization mode.

If you reuse these data, please cite this dataset (DOI: 10.5281/zenodo.7974647) and the orginal article cited above (DOI: 10.1016/j.scitotenv.2024.171250 )

本数据集包含与下述学术论文相关的气相色谱-四极杆-飞行时间高分辨质谱（GC-QTOF-HRMS）与液相色谱-四极杆-飞行时间高分辨质谱（LC-QTOF-HRMS）数据：
《结合气相色谱与液相色谱-四极杆-飞行时间质谱筛查暴露于地中海环境的原生低密度聚乙烯（low-density polyethylene, LDPE）微塑料颗粒中的有机化学物质》，《总环境科学》（Science of the Total Environment），2024年，文章编号171250，DOI: https://doi.org/10.1016/j.scitotenv.2024.171250

本数据集包含暴露于地中海环境8周的聚乙烯微塑料（microplastic, MPs）的原始GC-HRMS与LC-HRMS文件（格式为安捷伦（Agilent）专属格式）。如需了解微塑料中化学物质的提取流程与详细测定条件，请参阅上述关联发表论文。

GC-HRMS数据采用安捷伦科技（Agilent Technologies）7200型四极杆-飞行时间（quadrupole-time-of-flight, QTOF）质谱仪，以电子电离模式采集，同时记录质心（centroid）与轮廓（profile）两类谱图。分别采集了乙酸乙酯粗提物，以及经N-甲基-N-(三甲基硅基)三氟乙酰胺（MSTFA）衍生化后的提取物的质谱数据。

相关数据以独立压缩包形式分发：
- GC-QTOF.zip：收录粗提物的GC-QTOF数据
- GC-QTOF_der.zip：收录衍生化提取物的GC-QTOF数据
上述压缩包包含各暴露时长（0至8周）的3组生物学重复样本，以及3组空白对照样本。

LC-HRMS数据采用配备电喷雾离子源的安捷伦6550 QTOF质谱仪，以AutoMSMS（数据依赖型采集，data-dependent acquisition, DDA）模式采集数据，仅记录质心谱图，数据存储于LC-QTOF.zip压缩包中。该压缩包包含暴露时长为0、4、8周的各3组生物学重复样本，以及3组空白对照样本，覆盖正、负两种电离模式。

若您复用本数据集，请同时引用本数据集（DOI: 10.5281/zenodo.7974647）与上述已发表学术论文（DOI: 10.1016/j.scitotenv.2024.171250）