应用MassHunter未知物分析处理数据4—积分定量结果考察

symmacros

2021/10/10
Science

私聊

气质联用（GCMS）

香气样品或香精样品数据往往比较复杂，组分多，数据处理一般比较耗时费力。有自动化的数据处理就比较好了。Masshunter的未知物分析是个不错的数据自动分析软件。前面分别介绍和探讨应用MassHunter的未知物分析来进行处理香气样品数据，接卷积效果对比和RI保留指数校正。本篇考察探讨MassHunter未知物分析处理数据的积分定量结果。

以某一果酒的吸附搅拌子样品为例考察MassHunter（MH）未知物分析处理数据的积分定量结果。先用常用的MS ChemStation（CS）进行积分。在适当的积分参数下，看到很小的峰已经积分到了。

图1 样品总离子色谱图TIC

积分参数如下，

图2 CS积分参数

进行积分，面积百分报告如下：

Area Percent Report

Integration Parameters: events.e

Integrator: ChemStation

Signal : TIC: CN00210708A_SBL_T.D\data.ms

peak R.T. first max last PK peak corr. corr. % of

# min scan scan scan TY height area % max. total

--- ----- ----- ---- ---- --- ------- ------- ------ -------

1 4.515 314 379 461 BB 8 27057 3694075 0.17% 0.039%

2 5.260 543 577 588 PV 8 10008 441571 0.02% 0.005%

3 5.602 640 667 697 VV 8 14800 1142477 0.05% 0.012%

4 5.873 697 739 788 PV 2 301102 16624898 0.75% 0.174%

5 6.747 842 971 1065 PV 2 10386458 821402239 37.10% 8.579%

6 7.114 1065 1068 1081 VV 9 45351 1460511 0.07% 0.015%

7 7.934 1081 1286 1303 VV 9004808 1826589178 82.51% 19.078%

8 8.023 1303 1309 1360 VV 6 226880 9435867 0.43% 0.099%

9 8.259 1360 1372 1393 VV 3 234017 7571628 0.34% 0.079%

10 8.432 1393 1418 1458 VV 2 1373272 53881964 2.43% 0.563%

11 8.616 1458 1467 1496 VV 2 32958 1655679 0.07% 0.017%

12 8.912 1526 1545 1590 VV 2 431194 13559777 0.61% 0.142%

13 9.516 1658 1705 1719 BV 9 78258 3558203 0.16% 0.037%

14 9.634 1719 1737 1772 VV 4 101498 5742073 0.26% 0.060%

15 10.297 1863 1912 1955 BV 3 682594 31014425 1.40% 0.324%

16 10.465 1955 1957 1991 VV 3 30440 1102659 0.05% 0.012%

17 10.700 1991 2019 2070 VV 5 378004 20231721 0.91% 0.211%

18 11.142 2096 2137 2192 BV 5 854194 41670000 1.88% 0.435%

19 12.035 2291 2374 2464 BV 3 1520122 113907038 5.15% 1.190%

20 12.820 2500 2582 2631 BV 12144728 845009220 38.17% 8.826%

21 13.050 2631 2643 2690 VV 9 57203 2570604 0.12% 0.027%

22 13.306 2696 2711 2724 VV 3 143784 2857995 0.13% 0.030%

23 13.452 2724 2749 2774 VV 7 34201 1523041 0.07% 0.016%

24 14.001 2880 2895 2923 VV 9 16102 759568 0.03% 0.008%

25 14.192 2923 2946 2952 PV 7 21144 559193 0.03% 0.006%

26 14.221 2952 2953 2956 VV 3 18086 180125 0.01% 0.002%

27 14.288 2956 2971 3005 VV 3 33423 1953652 0.09% 0.020%

28 14.610 3021 3056 3090 PV 3 66566 4152623 0.19% 0.043%

29 14.761 3090 3097 3107 VV 3 14706 434169 0.02% 0.005%

30 14.856 3107 3122 3157 VV 3 52164 2143880 0.10% 0.022%

31 15.505 3171 3294 3355 BV 4 18456477 2213749575 100.00% 23.122%

32 15.747 3355 3358 3375 VB 4 7578 220024 0.01% 0.002%

33 16.097 3396 3451 3483 PV 2 5495389 225960450 10.21% 2.360%

34 16.261 3483 3494 3509 VV 3 123795 3529833 0.16% 0.037%

35 16.342 3509 3516 3544 VV 3 27264 1045051 0.05% 0.011%

36 16.588 3544 3581 3604 VV 3 63010 2978287 0.13% 0.031%

37 16.855 3636 3652 3665 PV 7 20629 648707 0.03% 0.007%

38 17.026 3684 3698 3714 VV 7 17905 679282 0.03% 0.007%

39 17.144 3714 3729 3754 VV 7 16909 789590 0.04% 0.008%

40 17.603 3828 3851 3862 BV 4 115643 3715038 0.17% 0.039%

41 17.695 3862 3875 3921 VV 7 185532 6501282 0.29% 0.068%

42 17.950 3921 3942 3960 PV 7 42811 1712840 0.08% 0.018%

43 18.050 3960 3969 3990 VV 3 62090 1467406 0.07% 0.015%

44 18.191 3990 4007 4039 VV 5 89725 3016338 0.14% 0.032%

45 18.552 4074 4102 4116 BV 4 99869 3122608 0.14% 0.033%

46 18.664 4116 4132 4157 VV 3 325396 11318841 0.51% 0.118%

47 18.817 4157 4173 4196 VV 5 266370 8323913 0.38% 0.087%

48 19.023 4215 4227 4241 VV 5 17216 420110 0.02% 0.004%

49 19.142 4241 4259 4281 PV 155751 4796991 0.22% 0.050%

50 19.238 4281 4284 4315 VB 10 17088 514941 0.02% 0.005%

51 19.923 4447 4466 4495 VV 8 28520 1196978 0.05% 0.013%

52 20.171 4514 4532 4565 PV 8 23882 915268 0.04% 0.010%

53 20.383 4565 4588 4614 VV 6 219281 9375397 0.42% 0.098%

54 20.527 4614 4626 4640 VV 8 36718 1059847 0.05% 0.011%

55 20.637 4640 4655 4669 VV 6 42431 1255220 0.06% 0.013%

56 21.029 4728 4759 4786 BV 6 71206 2662769 0.12% 0.028%

57 21.419 4848 4863 4870 BV 7 31356 876144 0.04% 0.009%

58 21.590 4870 4908 4947 VV 2 6600895 257692723 11.64% 2.692%

59 21.841 4947 4975 4995 VV 2 55989 3296893 0.15% 0.034%

60 21.970 4995 5009 5025 VV 2 47141 1838083 0.08% 0.019%

61 22.061 5025 5033 5043 VV 2 20327 573732 0.03% 0.006%

62 22.147 5043 5056 5071 VV 5 87088 2610273 0.12% 0.027%

63 22.272 5071 5089 5092 VV 5 46576 1413731 0.06% 0.015%

64 22.292 5092 5094 5098 VV 5 44415 601675 0.03% 0.006%

65 22.338 5098 5106 5127 VV 5 104214 2498140 0.11% 0.026%

66 22.562 5148 5166 5189 VV 4 129287 5242147 0.24% 0.055%

67 22.660 5189 5192 5201 VV 10 27426 616295 0.03% 0.006%

68 22.860 5225 5245 5261 PV 5 51196 1682409 0.08% 0.018%

69 23.043 5278 5294 5314 BV 5 42963 1607370 0.07% 0.017%

70 23.296 5334 5361 5381 PV 5 36195 1530698 0.07% 0.016%

71 23.470 5388 5407 5413 VV 5 15392 542393 0.02% 0.006%

72 23.549 5413 5428 5462 VV 10 58744 2101196 0.09% 0.022%

73 23.741 5462 5479 5508 VV 10 52925 2342233 0.11% 0.024%

74 24.114 5544 5577 5591 VV 4 271646 8679544 0.39% 0.091%

75 24.212 5591 5604 5611 VV 6 262567 7813907 0.35% 0.082%

76 24.275 5611 5620 5633 VV 5 424571 14598375 0.66% 0.152%

77 24.362 5633 5643 5681 VV 3 354304 12097123 0.55% 0.126%

78 24.558 5681 5695 5714 VV 6 181766 5118243 0.23% 0.053%

79 24.880 5761 5781 5796 PV 6 19768 742636 0.03% 0.008%

80 25.074 5796 5832 5851 VV 5 169421 6062533 0.27% 0.063%

81 25.185 5851 5862 5871 VV 6 39973 1327288 0.06% 0.014%

82 25.257 5871 5881 5900 VV 6 40509 1556825 0.07% 0.016%

83 25.522 5931 5951 5967 VV 9 40929 1299246 0.06% 0.014%

84 25.740 5989 6009 6037 VV 9 27840 1223682 0.06% 0.013%

85 25.907 6037 6053 6071 VV 9 71843 2459994 0.11% 0.026%

86 26.014 6075 6082 6097 VV 9 21073 648369 0.03% 0.007%

87 26.261 6131 6147 6166 VV 4 53125 1480966 0.07% 0.015%

88 26.427 6175 6191 6207 VV 3 230109 6654713 0.30% 0.070%

89 26.611 6207 6240 6261 VV 3 673980 24278900 1.10% 0.254%

90 26.731 6261 6272 6299 VV 5 147375 5576150 0.25% 0.058%

91 26.910 6299 6319 6330 VV 5 50838 2058755 0.09% 0.022%

92 27.016 6330 6347 6361 VV 10 58802 2662619 0.12% 0.028%

93 27.124 6361 6376 6378 VV 10 35585 1019971 0.05% 0.011%

94 27.139 6378 6380 6386 VV 6 34860 512642 0.02% 0.005%

95 27.191 6386 6394 6411 VV 6 36436 1550611 0.07% 0.016%

96 27.294 6411 6421 6433 VV 4 42017 1320228 0.06% 0.014%

97 27.384 6433 6445 6458 VV 4 26851 1113093 0.05% 0.012%

98 27.673 6458 6522 6552 VV 16440256 911857023 41.19% 9.524%

99 27.884 6560 6578 6620 VV 349051 16328179 0.74% 0.171%

100 28.115 6620 6639 6653 VV 3 354054 9555859 0.43% 0.100%

101 28.173 6653 6654 6683 VV 3 42246 1497935 0.07% 0.016%

102 28.346 6683 6700 6722 VV 3 21735 1066177 0.05% 0.011%

103 28.586 6722 6764 6794 VV 8 163391 6951795 0.31% 0.073%

104 29.043 6850 6885 6908 VV 8 90584 3942003 0.18% 0.041%

105 29.198 6908 6926 6940 VV 8 46325 2028838 0.09% 0.021%

106 29.288 6940 6950 6956 VV 8 25925 804663 0.04% 0.008%

107 29.357 6956 6968 6990 VV 6 127568 4604941 0.21% 0.048%

108 29.480 6990 7001 7037 VV 9 52115 2327233 0.11% 0.024%

109 29.735 7059 7068 7080 VV 3 41728 954274 0.04% 0.010%

110 29.884 7080 7108 7132 VV 8 138794 5236160 0.24% 0.055%

111 30.018 7132 7144 7155 PV 8 14638 473998 0.02% 0.005%

112 30.160 7159 7181 7184 VV 5 596977 14295737 0.65% 0.149%

113 30.213 7184 7195 7218 VV 928246 32512770 1.47% 0.340%

114 30.396 7230 7244 7261 VV 24121 1123131 0.05% 0.012%

115 30.534 7261 7281 7297 VV 22514 1101526 0.05% 0.012%

116 30.642 7297 7309 7328 VV 26187 867492 0.04% 0.009%

117 30.799 7328 7351 7359 VV 19872 854571 0.04% 0.009%

118 30.892 7359 7375 7399 VV 2 610108 17903071 0.81% 0.187%

119 31.036 7399 7414 7430 VV 2 22777 839615 0.04% 0.009%

120 31.189 7430 7454 7471 VV 2 83074 3546629 0.16% 0.037%

121 31.377 7491 7504 7518 VV 4 471555 14003696 0.63% 0.146%

122 31.455 7518 7525 7541 VV 4 123857 3841310 0.17% 0.040%

123 31.578 7541 7557 7582 VV 10 166145 6236571 0.28% 0.065%

124 31.732 7587 7598 7612 VV 10 39999 1360940 0.06% 0.014%

125 31.838 7612 7626 7639 VV 10 42500 1657998 0.07% 0.017%

126 32.012 7643 7672 7696 VV 249592 9749553 0.44% 0.102%

127 32.290 7719 7746 7760 PV 8 72575 2607964 0.12% 0.027%

128 32.354 7760 7763 7764 VV 2 24103 211535 0.01% 0.002%

129 32.405 7764 7777 7790 VV 6 118276 3036884 0.14% 0.032%

130 32.549 7790 7815 7844 VV 2667189 89017783 4.02% 0.930%

131 32.959 7862 7924 7987 VV 14727289 535095967 24.17% 5.589%

132 33.249 7987 8001 8018 VV 81043 3760876 0.17% 0.039%

133 33.345 8018 8026 8040 VV 45070 1639519 0.07% 0.017%

134 33.403 8040 8042 8060 VV 30652 968654 0.04% 0.010%

135 33.525 8060 8074 8086 VV 75566 2919272 0.13% 0.030%

136 33.594 8086 8092 8109 VV 10 53909 1895157 0.09% 0.020%

137 33.708 8109 8122 8160 VV 8 137792 5264003 0.24% 0.055%

138 34.327 8253 8286 8321 VV 8 78921 4018180 0.18% 0.042%

139 34.525 8321 8339 8357 PV 8 43110 1635544 0.07% 0.017%

140 34.663 8363 8376 8387 VV 8 30226 978181 0.04% 0.010%

141 34.771 8387 8404 8425 VV 8 28848 1481864 0.07% 0.015%

142 34.899 8425 8438 8468 VV 8 61263 2429206 0.11% 0.025%

143 35.063 8468 8482 8534 VV 3 226388 7975083 0.36% 0.083%

144 35.306 8534 8546 8554 PV 7 40359 997463 0.05% 0.010%

145 35.392 8554 8569 8602 VV 2 640578 18693222 0.84% 0.195%

146 35.550 8602 8611 8632 VV 4 57880 1317790 0.06% 0.014%

147 35.726 8632 8658 8693 PV 8617902 278851737 12.60% 2.913%

148 35.902 8693 8704 8726 VV 3 216200 6749448 0.30% 0.070%

149 36.247 8779 8796 8819 PV 5 142603 4392492 0.20% 0.046%

150 36.485 8841 8859 8873 VV 3 196645 5725143 0.26% 0.060%

151 36.579 8873 8884 8906 VV 3 58180 1641618 0.07% 0.017%

152 37.114 9006 9026 9032 VV 3 35495 1207523 0.05% 0.013%

153 37.198 9032 9048 9071 VV 9 333843 11441489 0.52% 0.120%

154 37.315 9071 9079 9094 VV 8 35825 923588 0.04% 0.010%

155 37.639 9146 9165 9174 PV 7 79395 2579101 0.12% 0.027%

156 37.726 9174 9188 9226 VV 7 234499 8324354 0.38% 0.087%

157 37.936 9226 9244 9259 VV 3 610598 17822362 0.81% 0.186%

158 38.000 9259 9261 9281 VV 3 98046 2383139 0.11% 0.025%

159 38.135 9281 9297 9308 VV 4 264376 8411991 0.38% 0.088%

160 38.229 9308 9322 9341 VV 3 789976 22281030 1.01% 0.233%

161 38.442 9353 9378 9388 BV 3 52157 1561910 0.07% 0.016%

162 38.535 9388 9403 9437 VV 3 215915 7974644 0.36% 0.083%

163 38.751 9446 9460 9481 VV 3 48213 1942196 0.09% 0.020%

164 39.105 9538 9554 9571 VV 3 34480 1259358 0.06% 0.013%

165 39.245 9576 9591 9606 VV 6 64016 2148375 0.10% 0.022%

166 39.559 9661 9674 9680 VV 10 34029 899974 0.04% 0.009%

167 39.664 9680 9702 9728 VV 2 6154844 194082444 8.77% 2.027%

168 39.780 9728 9733 9753 VV 2 141347 6022767 0.27% 0.063%

169 39.922 9753 9771 9784 VV 4 529589 18769610 0.85% 0.196%

170 40.020 9784 9797 9833 VV 5 494692 16595480 0.75% 0.173%

171 40.240 9833 9855 9872 VV 2 330364 10693235 0.48% 0.112%

172 40.340 9872 9882 9894 VV 2 53091 2011352 0.09% 0.021%

173 40.396 9894 9896 9910 VV 6 48201 1058563 0.05% 0.011%

174 40.752 9965 9991 10025 VV 10 264409 10133813 0.46% 0.106%

175 40.927 10025 10037 10044 VV 10 30432 895205 0.04% 0.009%

176 41.121 10068 10089 10105 VV 10 38473 1460819 0.07% 0.015%

177 41.662 10196 10232 10274 PV 4 784672 27903830 1.26% 0.291%

178 42.203 10359 10376 10393 PV 4 44561 1438742 0.06% 0.015%

179 42.383 10412 10423 10437 BV 2 47058 1464269 0.07% 0.015%

180 42.516 10437 10459 10480 VV 2 74596 3490927 0.16% 0.036%

181 42.636 10484 10491 10507 VV 2 33238 1039310 0.05% 0.011%

182 42.786 10507 10530 10562 VV 2 52159 2393518 0.11% 0.025%

183 42.970 10562 10579 10612 VV 418665 13595409 0.61% 0.142%

184 43.328 10635 10674 10738 VV 6 962429 44021800 1.99% 0.460%

185 43.673 10738 10766 10794 VV 6 48629 2636922 0.12% 0.028%

186 44.143 10864 10890 10908 PV 6 103998 4630277 0.21% 0.048%

187 44.347 10923 10944 10987 VV 578621 21531942 0.97% 0.225%

188 44.774 11044 11058 11070 BV 24686 687157 0.03% 0.007%

189 44.974 11070 11111 11136 VV 3 814161 29674029 1.34% 0.310%

190 45.246 11171 11183 11215 BV 3 30049 1737796 0.08% 0.018%

191 45.676 11265 11297 11313 VV 4 68703 3330066 0.15% 0.035%

192 45.804 11313 11331 11336 VV 4 80641 2756429 0.12% 0.029%

193 45.841 11336 11341 11368 VV 4 72245 3349746 0.15% 0.035%

194 46.189 11409 11433 11461 PV 4 66948 3766685 0.17% 0.039%

195 46.386 11461 11485 11501 VV 4 48729 2244581 0.10% 0.023%

196 46.491 11501 11513 11533 VV 3 97104 3383712 0.15% 0.035%

197 46.796 11559 11594 11622 BV 6 558842 23683127 1.07% 0.247%

198 47.219 11670 11706 11739 PV 3614791 141841225 6.41% 1.481%

199 47.542 11766 11792 11809 VV 36026 1791189 0.08% 0.019%

200 47.806 11826 11862 11894 VV 60512 3423219 0.15% 0.036%

201 47.985 11894 11909 11939 VV 42879 2070932 0.09% 0.022%

202 48.174 11944 11960 11995 VB 39079 1893144 0.09% 0.020%

203 48.381 11996 12014 12017 BV 35455 806629 0.04% 0.008%

204 48.460 12017 12035 12076 VV 55301 3412010 0.15% 0.036%

205 48.897 12113 12151 12180 PV 6 360649 18320302 0.83% 0.191%

206 51.400 12743 12815 12891 BV 9 219551 15105669 0.68% 0.158%

207 51.957 12928 12963 12998 VV 9 81573 5589772 0.25% 0.058%

208 54.434 13579 13620 13663 VV 9 121898 9325366 0.42% 0.097%

209 63.315 15913 15976 16039 BV 5 116363 11383921 0.51% 0.119%

Sum of corrected areas: 9574165436

Flavor.M Sat Oct 09 21:53:16 2021

利用MH未知物分析处理数据如下：

图3 MH未知物分析

MH未知物分析导出的分析结果（部分栏，省略删掉部分不用对比的内容）如下：

表1 MH未知物分析导出的分析结果

Component RT	Compound Name	Match Factor	Formula	Area %	CAS#	Component Area
4.512		81	C2H9BS	0.021		198734
5.873		98	C6H18O3Si3	0.168		1566033
6.744		99	C4H8O2	8.540		79692097
7.935		88	C2H6O	19.300		180109077
8.022		84	C6H12O2	0.040		370181
8.259		97	C5H10O2	0.048		448998
8.433		99	C6H12O2	0.513		4787256
8.911		96	C8H24O4Si4	0.134		1248409
9.515		88	C7H14O	0.033		307303
9.632		92	C6H12O2	0.058		537862
10.295		99	C6H12O2	0.334		3115580
10.698		97	C7H14O2	0.205		1910361
11.143		98	C7H14O2	0.443		4135045
12.037		99	C4H10O	1.036		9667101
12.821		99	C7H14O2	8.949		83513678
13.047		74	C7H14O2	0.011		105588
13.304		76	C14H27NO2Si2	0.026		243392
13.454		75	C4H10O	0.010		93405
14.287		82	C10H18O	0.017		155860
14.608		74	C7H14O2	0.030		277944
14.853		94	C10H16	0.017		154741
15.505		100	C5H12O	23.696		221127013
16.097		100	C8H16O2	2.408		22467098
16.259		75	C3H7N3O	0.033		312007
16.338		66	C10H18O	0.005		47467
16.587		85	C10H16O	0.021		196926
17.605		97	C7H10O2	0.035		328912
17.696		94	C8H14O2	0.062		579137
17.952		81	C8H14O2	0.014		130741
18.050		66	C23H30O4Si	0.013		118549
18.189		93	C6H14O	0.030		279612
18.548		93	C6H14O	0.033		304918
18.661		80	C12H20O3	0.120		1117837
18.819		98	C9H18O2	0.087		814082
19.139		93	C5H10O3	0.056		523827
19.920		53	C5H9BrO	0.008		74887
20.169		86	C6H12O	0.005		47480
20.380		87	C9H18O	0.099		928216
20.527		90	C9H18O	0.012		112133
20.629		76	C9H16O2	0.015		142980
21.028		70	C11H20O	0.023		217578
21.416		82	C7H14O3	0.007		69912
21.590		99	C10H20O2	2.753		25691837
21.839		79	C10H18O2	0.030		276141
21.971		72	C8H16O2	0.016		148798
22.152		82	C10H18O	0.024		228303
22.268		55	C8H14O7	0.018		169322
22.336		62	C14H24O3Si2	0.023		218033
22.563		77	C5H4O2	0.062		580447
22.849		84	C8H18O	0.017		163054
23.041		66	C14H22O3Si	0.015		136392
23.294		65	C13H22O3Si2	0.011		106210
23.547		75	C8H12O2	0.017		161397
23.739		65	C15H24O2	0.019		173398
24.112		95	C11H22O2	0.088		821303
24.210		85	C14H24	0.081		757154
24.270		77	C12H18O	0.156		1457751
24.361		90	C8H16O3	0.123		1152348
24.557		97	C8H18O	0.053		497895
25.070		91	C6H12O2S	0.048		443671
25.183		85	C7H12O4	0.006		52415
25.254		80	C15H24	0.004		34356
25.522		88	C16H34	0.013		124719
25.737		70	C11H22O	0.009		83914
25.907		94	C10H18O	0.021		199055
26.257		58	C12H38O5Si6	0.008		72665
26.423		96	C7H8O3	0.059		551668
26.612		94	C12H24O2	0.229		2139162
26.725		91	C9H16O4	0.044		405943
26.909		70	C10H18O	0.010		91895
27.015		78	C9H20O	0.017		159081
27.185		67	C5H6O2	0.017		158792
27.294		83	C8H8O	0.007		63434
27.675		99	C8H14O4	9.719		90694059
27.882		93	C12H22O2	0.139		1298841
28.116		97	C10H18O	0.093		867144
28.587		83	C4H10OS	0.055		511001
29.043		72	C9H16N2O2	0.023		215514
29.198		68	C11H16O2	0.008		74544
29.356		89	C10H22O	0.030		279373
29.477		66	C8H14O4	0.013		117153
29.737		68	C16H48O6Si7	0.006		59668
29.884		90	C9H16O4	0.044		415164
30.212		91	C10H12O2	0.488		4553080
30.642		63	C8H12N4O2	0.005		43924
30.887		97	C10H12O2	0.180		1680478
31.184		60	C6H6N4OS	0.025		231270
31.373		93	C6H12O2	0.141		1315227
31.456		84	C10H14O	0.033		305801
31.577		82	C12H22O	0.052		489479
31.735		62	C9H10O3	0.007		61441
31.837		64	C12H24O3	0.006		59495
32.010		95	C16H30O4	0.077		716924
32.289		75	C26H52O2	0.017		157154
32.402		69	C16H48O6Si7	0.026		245736
32.545		98	C11H20O4	0.942		8787383
32.960		99	C8H10O	5.635		52587417
33.250		65	C12H20O2	0.015		136031
33.522		76	C12H20O	0.010		96006
33.707		90	C12H24	0.031		286751
34.325		75	C17H36	0.035		329939
34.521		63	C11H20O4	0.012		115081
34.660		67	C13H24O4	0.003		30468
34.898		74	C15H24	0.017		160844
35.064		95	C7H8O3	0.079		732997
35.301		75	C10H16O	0.005		46234
35.392		97	C8H14O5	0.190		1775359
35.550		68	C16H48O6Si7	0.012		107601
35.724		98	C8H16O2	2.983		27835992
35.901		89	C7H12O5	0.078		731129
36.248		88	C21H44	0.043		402166
36.368		69	C15H24O2	0.005		48140
36.485		85	C15H30O3	0.058		537615
36.579		86	C12H22O4	0.014		126273
36.775		62	C19H40	0.006		60458
37.103		67	C13H20O4	0.006		59709
37.198		95	C15H26O	0.113		1054169
37.314		72	C11H12O2	0.006		51904
37.635		80	C10H12O3	0.025		237894
37.725		70	C6H12O6	0.083		773636
37.936		98	C10H12O2	0.198		1850809
38.133		92	C22H46	0.078		729908
38.227		88	C11H16O3	0.233		2173927
38.442		62	C16H48O6Si7	0.009		86085
38.536		92	C13H24O4	0.064		593961
38.751		63	C13H21NO	0.018		167267
39.105		63	C16H34S	0.010		90172
39.245		64	C14H28O3	0.020		184049
39.550		58	C9H20O3Si	0.006		54866
39.663		95	C10H20O2	2.066		19283050
39.780		57	C18H32O4	0.055		514863
39.920		89	C24H50	0.187		1743440
40.018		75	C13H14ClF2NO3	0.153		1431506
40.236		96	C14H22O	0.097		902921
40.338		60	C14H28O3	0.019		174575
40.477		53	C21H34O2	0.006		57222
40.749		91	C10H18O2	0.106		987809
41.118		57	C19H36O2Si2	0.010		96875
41.375		62	C28H58O9	0.009		83069
41.657		94	C24H50	0.280		2613953
42.038		57	C13H20O3	0.005		43098
42.189		67	C13H24O3	0.011		104852
42.381		66	C10H9N3S	0.013		122401
42.517		74	C28H58	0.033		311272
42.634		61	C14H26O2	0.008		73203
42.796		64	C24H50	0.016		145312
42.969		94	C12H20O7	0.133		1244992
43.324		90	C25H52	0.449		4191241
43.671		57	C17H15N3O3S	0.014		128875
43.957		50	C14H24O3	0.007		65254
44.142		69	C24H50	0.045		420211
44.349		93	C16H22O4	0.219		2042421
44.771		59	C14H27BrO2	0.003		32163
44.975		93	C25H52	0.312		2913372
45.246		57	C15H24O	0.019		179547
45.672		72	C16H22O4	0.022		209683
45.804		61	C26H54	0.046		428074
46.189		67	C27H56	0.033		306541
46.385		70	C37H76O	0.020		191012
46.487		74	C15H20O4	0.035		331193
46.792		92	C25H52	0.246		2291347
47.218		97	C16H22O4	1.502		14014625
47.542		56	C16H34S	0.012		116197
47.803		64	C17H32O2	0.027		249125
47.983		62	C16H34S	0.016		145410
48.172		58	C16H34S	0.016		153855
48.458		64	C37H76O	0.036		332559
48.892		89	C24H50	0.197		1837628
49.608		53	C28H58O9	0.007		68140
50.087		59	C17H32O2	0.015		136829
50.543		58	C25H44N2O5S	0.025		236670
51.399		87	C24H50	0.147		1372397
51.961		79	C16H32O2	0.056		523452
52.824		64	C18H24O	0.024		221007
53.390		60	C18H24O	0.011		104322
54.430		81	C27H56	0.085		796178
57.099		66	C20H34O	0.026		246228
58.155		67	C23H48	0.047		436502
63.312		78	C16H33NO	0.114		1065195

对比CS和MH未知物分析的结果：

表2 CS和MH未知物分析的结果对比

Component RT	Compound Name	Match Factor	Formula	Unknown Area %	ChemStation Area%	Unknown Area	ChemStation Area	Remark
4.512		81	C2H9BS	0.021	0.039	198734	3694075
5.260					0.005		441571
5.602					0.012		1142477
5.873		98	C6H18O3Si3	0.168	0.174	1566033	16624898
6.744		99	C4H8O2	8.540	8.579	79692097	821402239
7.114					0.015		1460511	CS误积分
7.935		88	C2H6O	19.300	19.078	180109077	1826589178
8.022		84	C6H12O2	0.040	0.099	370181	9435867	CS多积分
8.259		97	C5H10O2	0.048	0.079	448998	7571628
8.433		99	C6H12O2	0.513	0.563	4787256	53881964
8.616					0.017		1655679
8.911		96	C8H24O4Si4	0.134	0.142	1248409	13559777
9.515		88	C7H14O	0.033	0.037	307303	3558203
9.632		92	C6H12O2	0.058	0.060	537862	3558203
10.295		99	C6H12O2	0.334	0.324	3115580	31014425
10.465					0.012		1102659
10.698		97	C7H14O2	0.205	0.211	1910361	20231721
11.143		98	C7H14O2	0.443	0.435	4135045	41670000
12.037		99	C4H10O	1.036	1.190	9667101	113907038
12.821		99	C7H14O2	8.949	8.826	83513678	845009220
13.047		74	C7H14O2	0.011	0.027	105588	2570604
13.304		76	C14H27NO2Si2	0.026	0.030	243392	2857995
13.454		75	C4H10O	0.010	0.016	93405	1523041
14.287		82	C10H18O	0.017	0.020	155860	4152623
14.288					0.002		180125
14.608		74	C7H14O2	0.030	0.043	277944	4152623
14.853		94	C10H16	0.017	0.022	154741	2143880
15.505		100	C5H12O	23.696	23.122	221127013	2213749575
16.097		100	C8H16O2	2.408	2.360	22467098	225960450
16.259		75	C3H7N3O	0.033	0.037	312007	3529833
16.338		66	C10H18O	0.005	0.011	47467	1045051
16.587		85	C10H16O	0.021	0.031	196926	2978287
16.855					0.007		648707
17.026					0.007		679282
17.144					0.008		789590
17.605		97	C7H10O2	0.035	0.039	328912	3715038
17.696		94	C8H14O2	0.062	0.068	579137	6501282
17.952		81	C8H14O2	0.014	0.018	130741	1712840
18.050		66	C23H30O4Si	0.013	0.015	118549	1467406
18.189		93	C6H14O	0.030	0.032	279612	3016338
18.548		93	C6H14O	0.033	0.033	304918	3122608
18.661		80	C12H20O3	0.120	0.118	1117837	11318841
18.819		98	C9H18O2	0.087	0.087	814082	8323913
19.023					0.004		420110
19.139		93	C5H10O3	0.056	0.050	523827	4796991
19.238					0.005		514941	下面CS小峰未添加
19.920		53	C5H9BrO	0.008	0.013	74887	1196978
20.169		86	C6H12O	0.005	0.010	47480	915268
20.380		87	C9H18O	0.099	0.098	928216	9375397
20.527		90	C9H18O	0.012	0.011	112133	1059847
20.629		76	C9H16O2	0.015	0.013	142980	1255220
21.028		70	C11H20O	0.023	0.028	217578	2662769
21.416		82	C7H14O3	0.007	0.009	69912	876144
21.590		99	C10H20O2	2.753	2.692	25691837	257692723
21.839		79	C10H18O2	0.030	0.034	276141	3296893
21.971		72	C8H16O2	0.016	0.019	148798	1838083
22.152		82	C10H18O	0.024	0.027	228303	2610273
22.268		55	C8H14O7	0.018	0.015	169322	1413731
22.336		62	C14H24O3Si2	0.023	0.026	218033	2498140
22.563		77	C5H4O2	0.062	0.055	580447	5242147
22.849		84	C8H18O	0.017	0.018	163054	1682409
23.041		66	C14H22O3Si	0.015	0.017	136392	1607370
23.294		65	C13H22O3Si2	0.011	0.016	106210	1530698
23.547		75	C8H12O2	0.017	0.022	161397	2101196
23.739		65	C15H24O2	0.019	0.024	173398	2342233
24.112		95	C11H22O2	0.088	0.091	821303	8679544
24.210		85	C14H24	0.081	0.082	757154	7813907
24.270		77	C12H18O	0.156	0.152	1457751	14598375
24.361		90	C8H16O3	0.123	0.126	1152348	12097123
24.557		97	C8H18O	0.053	0.053	497895	5118243
25.070		91	C6H12O2S	0.048	0.063	443671	6062533
25.183		85	C7H12O4	0.006	0.014	52415	1327288
25.254		80	C15H24	0.004	0.016	34356	1556825
25.522		88	C16H34	0.013	0.014	124719	1299246
25.737		70	C11H22O	0.009	0.013	83914	1223682
25.907		94	C10H18O	0.021	0.026	199055	2459994
26.257		58	C12H38O5Si6	0.008	0.015	72665	1480966
26.423		96	C7H8O3	0.059	0.070	551668	6654713
26.612		94	C12H24O2	0.229	0.254	2139162	24278900
26.725		91	C9H16O4	0.044	0.058	405943	5576150
26.909		70	C10H18O	0.010	0.022	91895	2058755
27.015		78	C9H20O	0.017	0.028	159081	2662619
27.185		67	C5H6O2	0.017	0.016	158792	1550611
27.294		83	C8H8O	0.007	0.014	63434	1320228
27.675		99	C8H14O4	9.719	9.524	90694059	911857023
27.882		93	C12H22O2	0.139	0.171	1298841	16328179
28.116		97	C10H18O	0.093	0.100	867144	9555859
28.587		83	C4H10OS	0.055	0.073	511001	6951795
29.043		72	C9H16N2O2	0.023	0.041	215514	3942003
29.198		68	C11H16O2	0.008	0.021	74544	2028838
29.356		89	C10H22O	0.030	0.480	279373	46.4941
29.477		66	C8H14O4	0.013	0.024	117153	2327233
29.737		68	C16H48O6Si7	0.006	0.010	59668	954274
29.884		90	C9H16O4	0.044	0.055	415164	5236160
30.160					0.149		14295737	合峰
30.212		91	C10H12O2	0.488	0.340	4553080	32512770	合峰
30.642		63	C8H12N4O2	0.005	0.009	43924	867492
30.887		97	C10H12O2	0.180	0.187	1680478	17903071
31.184		60	C6H6N4OS	0.025	0.037	231270	3546629
31.373		93	C6H12O2	0.141	0.146	1315227	14003696
31.456		84	C10H14O	0.033	0.040	305801	3841310
31.577		82	C12H22O	0.052	0.065	489479	6236571
31.735		62	C9H10O3	0.007	0.014	61441	1360940
31.837		64	C12H24O3	0.006	0.017	59495	1657998
32.010		95	C16H30O4	0.077	0.102	716924	9749553
32.289		75	C26H52O2	0.017	0.027	157154	2607964
32.402		69	C16H48O6Si7	0.026	0.032	245736	3036884
32.545		98	C11H20O4	0.942	0.930	8787383	89017783
32.960		99	C8H10O	5.635	5.589	52587417	53595967
33.250		65	C12H20O2	0.015	0.039	136031	3760876
33.522		76	C12H20O	0.010	0.030	96006	2919272
33.707		90	C12H24	0.031	0.055	286751	5264003	CS积分多了一些
34.325		75	C17H36	0.035	0.042	329939	4018180
34.521		63	C11H20O4	0.012	0.017	115081	1635544
34.660		67	C13H24O4	0.003	0.010	30468	978181
34.898		74	C15H24	0.017	0.025	160844	2429206
35.064		95	C7H8O3	0.079	0.083	732997	7975083
35.301		75	C10H16O	0.005	0.010	46234	997463
35.392		97	C8H14O5	0.190	0.195	1775359	18693222
35.550		68	C16H48O6Si7	0.012	0.060	107601	1317790
35.724		98	C8H16O2	2.983	2.913	27835992	278851737
35.901		89	C7H12O5	0.078	0.070	731129	6749448
36.248		88	C21H44	0.043	0.046	402166	4392492
36.368		69	C15H24O2	0.005		48140
36.485		85	C15H30O3	0.058	0.060	537615	5725143
36.579		86	C12H22O4	0.014	0.017	126273	1641618
36.775		62	C19H40	0.006		60458
37.103		67	C13H20O4	0.006		59709
37.198		95	C15H26O	0.113	0.120	1054169	11441489
37.314		72	C11H12O2	0.006	0.010	51904	923588
37.635		80	C10H12O3	0.025	0.027	237894	2579101
37.725		70	C6H12O6	0.083	0.087	773636	8324354
37.936		98	C10H12O2	0.198	0.186	1850809	17822362
38.133		92	C22H46	0.078	0.088	729908	8411991
38.227		88	C11H16O3	0.233	0.233	2173927	22281030
38.442		62	C16H48O6Si7	0.009	0.016	86085	1561910
38.536		92	C13H24O4	0.064	0.083	593961	7974644
38.751		63	C13H21NO	0.018	0.020	167267	1942196
39.105		63	C16H34S	0.010	0.013	90172	1259358
39.245		64	C14H28O3	0.020	0.022	184049	2148375
39.550		58	C9H20O3Si	0.006	0.009	54866	899974
39.663		95	C10H20O2	2.066	2.027	19283050	194082444
39.780		57	C18H32O4	0.055	0.063	514863	6022767
39.920		89	C24H50	0.187	0.196	1743440	18769610
40.018		75	C13H14ClF2NO3	0.153	0.173	1431506	16595480
40.236		96	C14H22O	0.097	0.112	902921	10693235
40.338		60	C14H28O3	0.019	0.021	174575	2011352
40.477		53	C21H34O2	0.006		57222		cs积分参数设置不到
40.749		91	C10H18O2	0.106	0.106	987809	10133813
41.118		57	C19H36O2Si2	0.010	0.015	96875	1460819
41.375		62	C28H58O9	0.009		83069
41.657		94	C24H50	0.280	0.291	2613953	27903830
42.038		57	C13H20O3	0.005		43098
42.189		67	C13H24O3	0.011	0.015	104852	1438742
42.381		66	C10H9N3S	0.013	0.015	122401	1464269
42.517		74	C28H58	0.033	0.036	311272	3490927
42.634		61	C14H26O2	0.008	0.011	73203	1039310
42.796		64	C24H50	0.016	0.025	145312	2393518
42.969		94	C12H20O7	0.133	0.142	1244992	13595409
43.324		90	C25H52	0.449	0.460	4191241	44021800
43.671		57	C17H15N3O3S	0.014	0.028	128875	263622
43.957		50	C14H24O3	0.007		65254
44.142		69	C24H50	0.045	0.048	420211	4630277
44.349		93	C16H22O4	0.219	0.225	2042421	21531942
44.771		59	C14H27BrO2	0.003	0.007	32163	687157
44.975		93	C25H52	0.312	0.310	2913372	29674029
45.246		57	C15H24O	0.019	0.180	179547	1737796
45.672		72	C16H22O4	0.022	0.035	209683	3330066
45.804		61	C26H54	0.046	0.029	428074	2756429
45.841					0.035		3349746
46.189		67	C27H56	0.033	0.039	306541	3766685
46.385		70	C37H76O	0.020	0.023	191012	2244581
46.487		74	C15H20O4	0.035	0.035	331193	3383712
46.792		92	C25H52	0.246	0.247	2291347	23683127
47.218		97	C16H22O4	1.502	1.481	14014625	1418141225
47.542		56	C16H34S	0.012	0.019	116197	1791189
47.803		64	C17H32O2	0.027	0.036	249125	3423219
47.983		62	C16H34S	0.016	0.022	145410	2070932
48.172		58	C16H34S	0.016	0.020	153855	1893144
48.458		64	C37H76O	0.036	0.036	332559	3412010
48.892		89	C24H50	0.197	0.191	1837628	18320302
49.608		53	C28H58O9	0.007		68140
50.087		59	C17H32O2	0.015		136829
50.543		58	C25H44N2O5S	0.025		236670
51.399		87	C24H50	0.147	0.158	1372397	15105669
51.961		79	C16H32O2	0.056	0.058	523452	5589772
52.824		64	C18H24O	0.024		221007
53.390		60	C18H24O	0.011		104322
54.430		81	C27H56	0.085	0.097	796178	9325366
57.099		66	C20H34O	0.026		246228
58.155		67	C23H48	0.047		436502
63.312		78	C16H33NO	0.114	0.119	1065195	11383921
				99.985

从上表看到：

1 MS ChemStaion(CS)的积分数值比Masshunter的未知物分析（UA）略大一些，但相对比例基本一致。

2 UA有的小峰看不到，如下图的UA有极小峰没有看到，而CS上面看到。很小峰可以通过UA Manual Components手动处理得到面积值。另一原因是UA在峰检测（peak detection）后没有检索到化合物而不列出来了，色谱图上面也没有显示保留时间。