基于滤波对角化方法提升傅里叶变换质谱数据质量

傅里叶变换质谱仪能够达到很高的分辨率,在分子生物研究中得到广泛应用。数据处理方法,特别是底层信号的处理,对于提升数据质量至关重要。滤波对角化(filter diagonalization method,FDM)相比传统的快速傅里叶变换算法(fast Fourier transform method,FFT),能进一步提高图谱分辨率、降低信号强度测量误差。本工作通过仿真以及实际质谱数据分析,证明了相对FFT而言,FDM可将图谱的分辨率提高1个数量级左右,并且可以有效降低信号强度测量误差。另外,还研究了算法参数优化问题,为算法应用推广提供了参考。

Enhance the Quality of Fourier Transform Mass Spectrometry Data Based on the Filter Diagonalization Method

Fourier transform mass spectrometry (FTMS) is capable of achieving very high resolution, which is widely used in molecular biological research. Data processing method, especially at the signal level, is crucial for improving the quality of the data. Compared to fast Fourier transform method (FFT), filter diagonalization method (FDM) can improve the resolution of the mass spectra and reduce the measured signal intensity error. In this work, the performance of FDM was investigated using the simulation data and experimental mass spectrometry data. Comparing to FFT, FDM was improved the resolution of the mass spectra by a factor of one order and reduced the measured signal error effectively in experimental mass spectrometry data. Meanwhile, this work also investigated the parameter optimization problem that could be a reference for the application of FDM.