质谱(MS)是一种强大的聚合物表征技术,它可以提供关于聚合物分布链的完整样品的化学指纹。然而,聚合物化学性质,如多分散性(Pd),平均分子质量(Mn),重均分子量(Mw)和其他不由MS确定,因为它们通常通过凝胶渗透色谱法(GPC)表征。为了从MS计算聚合物性能,开发了一个Python脚本来从光谱原始数据中解释聚合物特性。Polypy脚本可以被认为是一种峰值检测和面积分布方法,并且表示将使用均方根(RMS)计算过滤的MS原始数据与基于理论摩尔质量的分子分类相结合的结果。Polypy过滤掉对应于重复单位的区域。这种方法有助于识别聚合物链并计算它们的性质。该脚本还集成了用于数据分析的可视化图形工具。在这项工作中,芳基树脂(聚(2,2-双(4-氧基-(2-(甲基环氧乙烷)苯基)丙))是研究案例聚合物分子,并且由主要分布在二聚体到四聚体范围内的低聚物链组成,在一些情况下,在寡聚链的分布曲线中呈现痕量的五聚体和六聚体。环氧树脂具有Mn=607Da,Mw=631Da,和多分散性(Pd)为1.015(数据由GPC给出)。有了Polypy脚本,计算得出Mn=584.42Da,Mw=649.29Da,和Pd=1.11,如果与GPC表征比较,这是一致的结果。附加信息,例如低聚物分布的百分比,也被计算并且对于该聚合物基质,不可能从GPC方法检索它。Polypy是一种仅使用MS原始光谱表征主要聚合物化学性质的方法,它可以用于任何聚合物基质的任何MS原始数据。
Mass spectroscopy (MS) is a robust technique for polymer characterization, and it can provide the chemical fingerprint of a complete sample regarding polymer distribution chains. Nevertheless, polymer chemical properties such as polydispersity (Pd), average molecular mass (Mn), weight average molecular mass (Mw) and others are not determined by MS, as they are commonly characterized by gel permeation chromatography (GPC). In order to calculate polymer properties from MS, a Python script was developed to interpret polymer properties from spectroscopic raw data. Polypy script can be considered a peak detection and area distribution method, and represents the result of combining the MS raw data filtered using Root Mean Square (RMS) calculation with molecular classification based on theoretical molar masses. Polypy filters out areas corresponding to repetitive units. This approach facilitates the identification of the polymer chains and calculates their properties. The script also integrates visualization graphic tools for data analysis. In this work, aryl resin (poly(2,2-bis(4-oxy-(2-(methyloxirane)phenyl)propan) was the study case polymer molecule, and is composed of oligomer chains distributed mainly in the range of dimers to tetramers, in some cases presenting traces of pentamers and hexamers in the distribution profile of the oligomeric chains. Epoxy resin has Mn = 607 Da, Mw = 631 Da, and polydispersity (Pd) of 1.015 (data given by GPC). With Polypy script, calculations resulted in Mn = 584.42 Da, Mw = 649.29 Da, and Pd = 1.11, which are consistent results if compared with GPC characterization. Additional information, such as the percentage of oligomer distribution, was also calculated and for this polymer matrix it was not possible to retrieve it from the GPC method. Polypy is an approach to characterizing major polymer chemical properties using only MS raw spectra, and it can be utilized with any MS raw data for any polymer matrix.