DEVELOPMENT OF CURVE FITTING SOFTWARE FOR NOISY EPR SPECTRA

我们还开发了自己的EPR光谱模拟软件 用于从噪声中准确估计谱线宽度 多组分EPR谱。这是基于洛伦兹式的 -具有适当吸收和的高斯和函数模型 弥散成分。使用特殊的装配程序EWVoigt (科学软件服务)之前我们已经证明了EPR 我们的主要氧敏探头在不同的温度下的线形 氧气浓度可以很好地用两个浓度之和来描述 具有不同线宽的线条(因此称为双中心拟合)。这 这种方法使我们能够从非常嘈杂的光谱中测量线宽 (信噪比低至2：1)，精确度高。 不幸的是，这种数据处理需要时间，而且必须执行 使用一台功能相当强大的计算机。因此，基于这个结果，我们 已经开发了我们自己的EPR光谱拟合软件 从有噪声的EPR谱中测量谱线宽。这 该方法基于一个洛伦兹和一个高斯的和 功能。该算法还包括吸光度和吸光度的拟合 洛伦兹函数的色散分量。这一光谱 拟合可以使我们得到准确的谱线宽估计 即使在我们普通的电脑上，也能立刻从嘈杂的电子顺磁共振谱中分离出来。 对于宽翼光谱，该程序可以通过以下方式进行改进 再加上一个洛伦兹函数。

We have also developed our own EPR spectral simulation software for the accurate estimation of spectral linewidth from noisy multi-component EPR spectra. This is based upon a Lorentzian -Gaussian sum-function model with appropriate absorption and dispersion components. Using the special fitting program EWVoigt (Scientific Software Services) previously we have shown that the EPR line shapes of our principal oxygen sensitive probes at different oxygen concentration can be described very well by the sum of two lines with different line widths (so call two centers fitting). This approach allows us to measure the linewidth from very noisy spectra (signal to noise ratio as low as two to one) with high accuracy. Unfortunately this data processing takes time and has to be performed using a quite powerful computer. Therefore based on this result we have developed our own EPR spectral fitting software for the measurement of spectral linewidth from noisy EPR spectra. This approach is based on a sum of one Lorentzian and one Gaussian function. The algorithm also includes the fitting of absorption and dispersion components for the Lorentzian function. This spectral fitting allows us to get accurate estimation of spectral linewidth from noisy EPR spectra in a minute, even on our regular computer. This program could be improved for the spectra with wide wings by adding to the sum one more Lorentzian function.