polytools 2.0

Polytools可以直接使用使用Flexanalysis或其他Bruker程序或其他来源创建的峰值列表。Polytools将自动确定产生测得的质谱的单体，末端组和阳离子。如果同位素在峰列表中解析，则鉴定出属于同位素分布的线，可以简化为单异位素系列。对于每个系列，平均分子量M_n和m_w，分散性_Mand degree of polymerization are determined and suggestions for the end groups are made. New stick spectra calculated from all these data are displayed, together with the experimental spectrum for comparison.

此外，在Polytools 2.0版中，实现了新的Kendrick绘图功能，以使用户在光谱中观察到的峰值系列的图形概述，并有助于在光谱中组织和解释峰值系列，尤其是复杂混合物样品中的峰值系列。

From dissolving of the sample until PolyTools displays the results characterizing the analyzed polymer takes only a few minutes. Therefore, PolyTools in combination with the mass spectrometric analysis with a MALDI time of flight mass spectrometer is the ideal combination for getting fast and reliable information on incoming goods. Average molecular weights M_n和m_w以及观察到的末端组组合可以直接与参考化合物进行比较。

聚合物（如非离子表面活性剂之间）的复杂混合物需要对光谱的不同可视化：在这种情况下，简单的寡聚离子序列模拟不够。polytools提供了以肯德里克质量缺陷（KMD）图和分辨率增强的KMD图的形式显示光谱的可能性。对于在具有低分辨力的仪器上获得的质谱，或者从较高的质量范围内仅实现寡聚分辨率，polytools包含肯德里克质量（RKM）图的其余部分。与常规和分辨率增强的KMD图相比，这可以应用于增加质量公差。甚至超过10 kDa或TOF/TOF光谱的质量范围也可以合理地可视化。

For the end group analysis PolyTools 2.0 offers two plots using the remainder of Nominal Kendrick Mass (RNKM): KMD - RNKM and RKM – RNKM. As a part of PolyTools 2.0 the PolymerTable editor allows the convenient setup of monomer units, end groups and cations in tables that serve as databases for the spectrum interpretation in PolyTools 2.0.

In an MS experiment intact, oligomeric species are detected. The observed masses are composed of a certain number of monomer units, the ionizing cation, and the masses of the two end-groups. Therefore, a single end group analysis cannot be obtained this way. An MS/MS experiment can provide this information as every fragment only carries one singe end group [1].

MS/MS可以更深入地了解聚合物样品的结构是确定块共聚物中的块长度[2]。

[1] Knop等人；对不同替代的MPEG 2000的系统性MALDI -TOF CID研究；大分子。化学物理。2010，211，677–684

[2] Weidner et al.; A novel software tool for copolymer characterization by coupling of liquid chromatography with matrix-assisted laser desorption/ionization time-of-flight mass spectrometry; Rapid Commun. Mass Spectrom. 2007; 21, 2750–2758