数据分析2.ipynb · 刘冬/化学数据分析

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数据分析2.ipynb 50.02 KB

{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {},
   "outputs": [],
   "source": [
    "import warnings\n",
    "warnings.filterwarnings('ignore')\n",
    "import pandas as pd\n",
    "import numpy as np\n",
    "from scipy import signal\n",
    "from sklearn.preprocessing import MinMaxScaler\n",
    "import math\n",
    "from scipy.integrate import quad\n",
    "import csv\n",
    "import os \n",
    "from astropy.modeling import models, fitting"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {},
   "outputs": [],
   "source": [
    "# 文件读取\n",
    "def data_read(filename):\n",
    "    df = pd.read_excel(filename, sheet_name = 0, header=None, names = ['time','data'])\n",
    "    return df"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {},
   "outputs": [],
   "source": [
    "# 数据处理\n",
    "def data_smooth(data): \n",
    "# 数据平滑处理\n",
    "    kernel = np.hanning(8)  \n",
    "    kernel /= kernel.sum()\n",
    "    temps = np.convolve(data['data'], kernel, 'valid')\n",
    "# 平滑处理后的值填入表格，temps采用valid方法处理的\n",
    "    n = len(temps)\n",
    "    i = 0\n",
    "    while i < n:\n",
    "        data.iloc[i+4,1] = temps[i]\n",
    "        i = i + 1\n",
    "    return data"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "metadata": {},
   "outputs": [],
   "source": [
    "# 获取波峰\n",
    "def find_peak_trough(data):\n",
    "# 找波峰\n",
    "    maxpoints = signal.find_peaks(data['data'], distance=300)\n",
    "    return maxpoints"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {},
   "outputs": [],
   "source": [
    "# 获取一段上升曲线数据,曲线拟合使的数据\n",
    "def get_rise_curve(lowpoint, highpoint, data):\n",
    "# 获取上升段\n",
    "    if(lowpoint+20 > highpoint):\n",
    "        df1 = data[lowpoint+20:highpoint]\n",
    "    else:\n",
    "        df1 = data[lowpoint:highpoint]\n",
    "# 获取拟合使用数据\n",
    "    pieces = [df1[:100],df1[-100:]]\n",
    "    df2 = pd.concat(pieces)\n",
    "    return df1, df2"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "metadata": {},
   "outputs": [],
   "source": [
    "# 多项式函数拟合\n",
    "def function_fitting(data_1, data_2, n):\n",
    "    x = data_1['time']\n",
    "    y = data_1['data']\n",
    "    x_1 = data_2['time']\n",
    "    z = np.polyfit(x, y, n)\n",
    "    p = np.poly1d(z)\n",
    "    return p"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "metadata": {},
   "outputs": [],
   "source": [
    "# 获取小范围的数据点\n",
    "def get_curve(data, p):\n",
    "# 获取最低点\n",
    "    n = len(data)\n",
    "    lower = 0\n",
    "    lower_x = 0\n",
    "    lower_x_l = 0\n",
    "    lower_x_r = 0\n",
    "    i = 0\n",
    "    while i < n:\n",
    "        low = p(data.iloc[i,0]) - data.iloc[i,1]\n",
    "        if low > lower:\n",
    "            lower = low\n",
    "            lower_x = i\n",
    "        i = i + 1\n",
    "# 获取左点\n",
    "    j = lower_x\n",
    "    k = lower_x\n",
    "    while j > 0:\n",
    "        low_1 = p(data.iloc[j,0]) - data.iloc[j,1]\n",
    "        low_2 = p(data.iloc[j+1,0]) - data.iloc[j+1,1]\n",
    "        if low_1*low_2 < 0 :\n",
    "            lower_x_l = j\n",
    "            break\n",
    "        j = j - 1\n",
    "# 获取右点\n",
    "    while k < n:\n",
    "        low_1 = p(data.iloc[k,0]) - data.iloc[k,1]\n",
    "        low_2 = p(data.iloc[k+1,0]) - data.iloc[k+1,1]\n",
    "        if low_1*low_2 < 0 :\n",
    "            lower_x_r = k\n",
    "            break\n",
    "        k = k + 1\n",
    "    data = data[lower_x_l:lower_x_r]\n",
    "    return data"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "metadata": {},
   "outputs": [],
   "source": [
    "# 积分求面积\n",
    "def data_integral(data, p):\n",
    "    n = len(data)\n",
    "    i = 1\n",
    "    data.iloc[0,1] = data.iloc[n-1,1] = 0\n",
    "    while i < n-1:\n",
    "        data.iloc[i,1] = math.log(p(data.iloc[i,0])/data.iloc[i,1])\n",
    "        i = i + 1\n",
    "    # 拟合\n",
    "    x = []\n",
    "    y = []\n",
    "    i = 0\n",
    "    while i <data.shape[0]:\n",
    "        x.append(i)\n",
    "        y.append(data.iloc[i,1])\n",
    "        i = i +1\n",
    "    l_init = models.Voigt1D(x_0=60, amplitude_L=1, fwhm_L=0.5, fwhm_G=0.9)\n",
    "    fit_l = fitting.LevMarLSQFitter()\n",
    "    l = fit_l(l_init, x, y)\n",
    "    # 求面积\n",
    "    area, error = quad(l, x[0], x[-1])\n",
    "    return area/9999, l"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "metadata": {
    "tags": [
     "outputPrepend"
    ]
   },
   "outputs": [
    {
     "output_type": "stream",
     "name": "stdout",
     "text": [
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      "波形1969  处理中......\n",
      "波形1970  处理中......\n",
      "波形1971  处理中......\n",
      "波形1972  处理中......\n",
      "波形1973  处理中......\n",
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      "波形1984  处理中......\n",
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      "波形2004  处理中......\n",
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      "波形2010  处理中......\n",
      "波形2011  处理中......\n",
      "波形2012  处理中......\n",
      "波形2013  处理中......\n",
      "波形2014  处理中......\n",
      "波形2015  处理中......\n",
      "波形2016  处理中......\n",
      "波形2017  处理中......\n",
      "波形2018  处理中......\n",
      "波形2019  处理中......\n",
      "波形2020  处理中......\n",
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      "波形2211  处理中......\n",
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      "波形2258  处理中......\n",
      "波形2259  处理中......\n",
      "波形2260  处理中......\n"
     ]
    }
   ],
   "source": [
    "# 文件相关\n",
    "# 结果保存\n",
    "f = open('results2.csv','w',encoding='utf-8',newline='' \"\")\n",
    "csv_writer = csv.writer(f)\n",
    "csv_writer.writerow([\"time\",\"data\"])\n",
    "\n",
    "# 参数保存\n",
    "g = open('parameter.csv','w',encoding='utf-8',newline='' \"\")\n",
    "csv_writer2 = csv.writer(g)\n",
    "csv_writer2.writerow([\"time\",\"x_0\",\"amplitude_L\",\"fwhm_L\",\"fwhm_G\"])\n",
    "\n",
    "# 读取指定文件夹下所有的csv文件名\n",
    "filePath = 'test/'\n",
    "filenames = os.listdir(filePath)\n",
    "filename = []\n",
    "for file in filenames:\n",
    "    if os.path.splitext(file)[1] == '.xlsx':\n",
    "        filename.append(file)\n",
    "n = len(filename)\n",
    "j = 0\n",
    "while j < n:\n",
    "    df = data_read(filePath + filename[j])\n",
    "    df = data_smooth(df)\n",
    "    maxpoints = find_peak_trough(df)\n",
    "    i = 0\n",
    "    print(filename[j] + '  处理中......')\n",
    "    m = len(maxpoints[0])-1\n",
    "    while i < m:\n",
    "        print('波形' + str(i) + '  处理中......')\n",
    "        df1,df2 = get_rise_curve(maxpoints[0][i], maxpoints[0][i+1], df)\n",
    "        p = function_fitting(df2, df1, 3)\n",
    "        df2 = get_curve(df1, p)\n",
    "        result, l = data_integral(df2, p)\n",
    "        area = []\n",
    "        parameter = []\n",
    "        area.append(str(i))\n",
    "        area.append(str(result))\n",
    "        csv_writer.writerow(area)\n",
    "        parameter.append(str(i))\n",
    "        parameter.append(str(l.x_0.value))\n",
    "        parameter.append(str(l.amplitude_L.value))\n",
    "        parameter.append(str(l.fwhm_L.value))\n",
    "        parameter.append(str(l.fwhm_G.value))\n",
    "        csv_writer2.writerow(parameter)\n",
    "        i = i + 1\n",
    "    j = j + 1\n",
    "\n",
    "f.close()\n",
    "g.close()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "metadata": {},
   "outputs": [
    {
     "output_type": "stream",
     "name": "stdout",
     "text": [
      "2261\n"
     ]
    }
   ],
   "source": [
    " m = len(maxpoints[0])-1\n",
    " print(m)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  }
 ],
 "metadata": {
  "kernelspec": {
   "name": "python3612jvsc74a57bd074391be3f4e8d50d0970e4e399a960e6f715fd5299bf4cea93bbefec1dc88b4c",
   "display_name": "Python 3.6.12 64-bit ('curves': conda)"
  },
  "language_info": {
   "codemirror_mode": {
    "name": "ipython",
    "version": 3
   },
   "file_extension": ".py",
   "mimetype": "text/x-python",
   "name": "python",
   "nbconvert_exporter": "python",
   "pygments_lexer": "ipython3",
   "version": "3.6.12"
  }
 },
 "nbformat": 4,
 "nbformat_minor": 4
}

一键复制编辑原始数据按行查看历史

提交于 2021-04-21 10:53 . 初始

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化学数据分析

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