Abstract：
High-resolution mass spectrometry (HRMS) is a powerful technique for the characterization and quantitation of complex biological mixtures, with several applications including clinical monitoring and tissue imaging. However, these medical and pharmaceutical applications are pushing the analytical limits of modern HRMS techniques, requiring either further development in instrumentation or data processing methods. Here, we demonstrate new developments in the interactive Fourier-transform analysis for mass spectrometry (iFAMS) software including the first application of Gábor transform (GT) to protein quantitation. Newly added automation tools detect signals from minimal user input and apply thresholds for signal selection, deconvolution, and baseline correction to improve the objectivity and reproducibility of deconvolution. Additional tools were added to improve the deconvolution of highly complex or congested mass spectra and are demonstrated here for the first time. The \"Gábor Slicer\" enables the user to explore trends in the Gábor spectrogram with instantaneous ion mass estimates accurate to 10 Da. The charge adjuster allows for easy visual confirmation of accurate charge state assignments and quick adjustment if necessary. Deconvolution refinement utilizes a second GT of isotopically resolved data to remove common deconvolution artifacts. To assess the quality of deconvolution from iFAMS, several comparisons are made to deconvolutions using other algorithms such as UniDec and an implementation of MaxEnt in Agilent MassHunter BioConfirm. Lastly, the newly added batch processing and quantitation capabilities of iFAMS are demonstrated and compared to a common extracted ion chromatogram approach.
摘要：
高分辨率质谱（HRMS）是一种用于表征和定量复杂生物混合物的强大技术，与几个应用程序，包括临床监测和组织成像。然而,这些医疗和制药应用正在推动现代HRMS技术的分析极限，需要仪器或数据处理方法的进一步发展。这里,我们展示了质谱（iFAMS）软件的交互式傅立叶变换分析的新进展，包括Gábor变换（GT）在蛋白质定量中的首次应用。新添加的自动化工具从最少的用户输入中检测信号，并应用阈值进行信号选择，反卷积，和基线校正，以提高反卷积的客观性和可重复性。添加了其他工具以改善高度复杂或拥塞的质谱的反卷积，并在此首次进行了演示。“Gábor切片器”使用户能够探索Gábor频谱图中的趋势，瞬时离子质量估计精确到10Da。电荷调节器允许准确的电荷状态分配和快速调整，如果必要的容易视觉确认。反卷积细化利用同位素解析数据的第二GT来去除常见的反卷积伪影。为了评估iFAMS的反卷积质量，使用UniDec和AgilentMassHunterBioConfirm中的MaxEnt实现等其他算法对解卷积进行了多次比较。最后,展示了iFAMS新添加的批处理和定量功能，并将其与常见的提取离子色谱方法进行了比较。
