{"currentpage":1,"firstResult":0,"maxresult":10,"pagecode":5,"pageindex":{"endPagecode":5,"startPagecode":1},"records":[{"abstractinfo":"将单取代烷烃RX(X=卤素,OH,SH,NH2等)分子<span style=\"color:red\">结构</span>分为两个区域(R和X)来提取分子<span style=\"color:red\">结构</span>参数,从三方面影响因素(烷基R、取代基X、R与X的相互作用)来<span style=\"color:red\">定量</span>关联RX的气相色谱<span style=\"color:red\">保留</span>时间.实验测定了37种单取代烷烃RX的气相色谱<span style=\"color:red\">保留</span>时间,并以键连接矩阵特征根之和EVM、烷基极化效应指数PEI、取代基质量分数w和取代基上氢原子所带部分正电荷ΔNH 4个参数为变量,建立了<span style=\"color:red\">定量</span><span style=\"color:red\">结构</span>-<span style=\"color:red\">保留</span><span style=\"color:red\">相关</span>模型.该模型具有良好的预测能力和外推能力,对醇在不同色谱柱上的<span style=\"color:red\">保留</span>指数进行了预测,结果与测定值符合得较好.","authors":[{"authorName":"曹晨忠","id":"4a8ef522-d2e5-414b-ab0b-cb7327298d49","originalAuthorName":"曹晨忠"},{"authorName":"霍平","id":"6fe56de0-9a5d-44c3-9d3e-4400e5e4c981","originalAuthorName":"霍平"},{"authorName":"高硕","id":"06708baf-0943-4827-b0b3-51852739491c","originalAuthorName":"高硕"},{"authorName":"周再春","id":"4f3dbad7-ebbd-4ba3-91e6-2e2f8317b212","originalAuthorName":"周再春"}],"doi":"10.3321/j.issn:1000-8713.2005.04.001","fpage":"329","id":"f9c21b8a-3496-47e9-aaf3-d4d85c3aa649","issue":"4","journal":{"abbrevTitle":"SP","coverImgSrc":"journal/img/cover/SP.jpg","id":"58","issnPpub":"1000-8713","publisherId":"SP","title":"色谱 "},"keywords":[{"id":"29aff3e2-a0b9-44c9-9408-5a06398c0ff0","keyword":"气相色谱","originalKeyword":"气相色谱"},{"id":"e3ef52b5-f7f4-4d41-9d99-6ddfd439be3f","keyword":"<span style=\"color:red\">定量</span><span style=\"color:red\">结构</span>-<span style=\"color:red\">保留</span><span style=\"color:red\">相关</span>","originalKeyword":"定量结构-保留相关"},{"id":"0913cac5-88dd-4159-8159-49c87190ef65","keyword":"键连接矩阵","originalKeyword":"键连接矩阵"},{"id":"19bcd267-b5c6-466e-85a6-3ba4f0b5aef4","keyword":"极化效应指数","originalKeyword":"极化效应指数"},{"id":"300448d7-d479-4a21-8732-ad22601cb38c","keyword":"<span style=\"color:red\">结构</span>分区","originalKeyword":"结构分区"},{"id":"5b3cfe95-e963-40b3-837f-d8fe00933412","keyword":"单取代烷烃","originalKeyword":"单取代烷烃"}],"language":"zh","publisherId":"sp200504001","title":"单取代烷烃<span style=\"color:red\">定量</span><span style=\"color:red\">结构</span>-<span style=\"color:red\">保留</span><span style=\"color:red\">相关</span>研究中的分子<span style=\"color:red\">结构</span>分区处理方法","volume":"23","year":"2005"},{"abstractinfo":"在B3LYP/6-31G*水平上计算了76个多氯萘分子,将计算得到的<span style=\"color:red\">结构</span>参数和热力学参数作为理论描述符引入到与气相色谱<span style=\"color:red\">保留</span>指数(RI)<span style=\"color:red\">相关</span>的多元回归分析中,建立了拟合度高、物理意义明确、预测能力强的<span style=\"color:red\">保留</span>时间-<span style=\"color:red\">结构</span>参数的<span style=\"color:red\">相关</span>方程(模型Ⅰ)(r2=0.995 7);再以氯原子的取代个数和相互位置作为理论描述符,得出另一模型(模型Ⅱ)(r2=0.996 7).找出了影响多氯萘<span style=\"color:red\">保留</span>时间的主要因素.","authors":[{"authorName":"刘红艳","id":"20da4abf-9123-40ae-ba4d-4481152d43a9","originalAuthorName":"刘红艳"},{"authorName":"王遵尧","id":"add0f76a-b0ac-4274-8af9-d85a3fabf71e","originalAuthorName":"王遵尧"},{"authorName":"刘树深","id":"eec8343d-d061-432f-a37a-8606b4485cad","originalAuthorName":"刘树深"},{"authorName":"翟志才","id":"2b3c29ec-087e-4d12-bc51-8bce07cb8a35","originalAuthorName":"翟志才"}],"doi":"10.3321/j.issn:1000-8713.2005.04.002","fpage":"336","id":"9e3037f9-97df-4820-a2d0-12ea4ba79f83","issue":"4","journal":{"abbrevTitle":"SP","coverImgSrc":"journal/img/cover/SP.jpg","id":"58","issnPpub":"1000-8713","publisherId":"SP","title":"色谱 "},"keywords":[{"id":"90818e61-98ed-46fb-bea2-3359d1a46ee4","keyword":"<span style=\"color:red\">定量</span><span style=\"color:red\">结构</span>-<span style=\"color:red\">保留</span><span style=\"color:red\">相关</span>","originalKeyword":"定量结构-保留相关"},{"id":"d04b8283-332f-4e0e-9079-cf9ffb0321f1","keyword":"<span style=\"color:red\">保留</span>指数","originalKeyword":"保留指数"},{"id":"c01248af-fa30-4e81-83a1-8bc1af45619e","keyword":"从头算方法(abinitio)","originalKeyword":"从头算方法(abinitio)"},{"id":"b7e422b3-fcd0-414c-8260-ff56ad58cd07","keyword":"氯取代个数","originalKeyword":"氯取代个数"},{"id":"b55a74a8-d706-417b-9b7b-4e8fabb634bf","keyword":"取代位置","originalKeyword":"取代位置"},{"id":"7f06b0e8-185a-4d45-b718-dfe53b5c0ada","keyword":"多氯萘","originalKeyword":"多氯萘"}],"language":"zh","publisherId":"sp200504002","title":"多氯萘的气相色谱<span style=\"color:red\">保留</span>指数与其<span style=\"color:red\">结构</span>参数的<span style=\"color:red\">定量</span>关系","volume":"23","year":"2005"},{"abstractinfo":"采用半经验量子化学PM3的方法计算出130个有机化合物的描述符,用启发式方法分别对化合物在全二维气相色谱的3支色谱柱上的<span style=\"color:red\">保留</span>值建立了相应的<span style=\"color:red\">定量</span><span style=\"color:red\">结构</span>-<span style=\"color:red\">保留</span><span style=\"color:red\">相关</span>模型,并对模型进行了检验.所建模型呈现较好的线性,<span style=\"color:red\">相关</span>系数的平方(R2)均大于0.88,标准偏差(S)均小于0.105,留一法交互检验的<span style=\"color:red\">相关</span>系数的平方(R2cv)与所建模型的R2相当,说明模型具有良好的稳定性.化合物的预测结果显示所建模型有较准确的预测能力.","authors":[{"authorName":"纪永升","id":"dacd8863-22d5-4690-8b40-7eb0f8383f73","originalAuthorName":"纪永升"},{"authorName":"夏彬彬","id":"ae6795fc-0ce6-42f6-92c7-aa538eecdab2","originalAuthorName":"夏彬彬"},{"authorName":"栾锋","id":"783c807f-810c-4de3-b79d-392e0bf94905","originalAuthorName":"栾锋"},{"authorName":"张晓昀","id":"b1b18d0d-dcb0-40cf-bc31-37f90dabbfae","originalAuthorName":"张晓昀"},{"authorName":"张海霞","id":"9248ae49-2345-4cff-ad3d-e70d800b7561","originalAuthorName":"张海霞"}],"doi":"10.3724/SP.J.1123.2010.00826","fpage":"826","id":"7ab343e1-78dd-4eeb-bc69-8fe7dd72907d","issue":"9","journal":{"abbrevTitle":"SP","coverImgSrc":"journal/img/cover/SP.jpg","id":"58","issnPpub":"1000-8713","publisherId":"SP","title":"色谱 "},"keywords":[{"id":"0aff41c2-ceb5-4891-9072-6d25a7009768","keyword":"全二维气相色谱","originalKeyword":"全二维气相色谱"},{"id":"06123a8a-975c-4b43-986f-86b3a24a9268","keyword":"启发式方法","originalKeyword":"启发式方法"},{"id":"722a88bd-a495-46a2-8b92-649a5c548180","keyword":"<span style=\"color:red\">定量</span><span style=\"color:red\">结构</span>-<span style=\"color:red\">保留</span><span style=\"color:red\">相关</span>","originalKeyword":"定量结构-保留相关"},{"id":"9f18a149-d945-4bfc-b9d6-e312a93ee83d","keyword":"有机化合物","originalKeyword":"有机化合物"}],"language":"zh","publisherId":"sp201009003","title":"启发式方法研究有机化合物在全二维气相色谱中的<span style=\"color:red\">定量</span><span style=\"color:red\">结构</span>-<span style=\"color:red\">保留</span>关系","volume":"28","year":"2010"},{"abstractinfo":"利用量子化学和分子力学等方法计算了48个烷基苯类化合物的部分电荷、偶极矩、分子表面积、分子体积等反映分子微观特征的<span style=\"color:red\">结构</span>参数,采用遗传函数算法(GFA)进行回归 ,建立了拟合度高、物理意义明确、预测能力强的<span style=\"color:red\">保留</span>时间-<span style=\"color:red\">结构</span>参数<span style=\"color:red\">定量</span>关系方程,找出了影响烷基苯类化合物色谱<span style=\"color:red\">保留</span>时间的主要<span style=\"color:red\">结构</span>因素.","authors":[{"authorName":"代振宇","id":"c2728744-e03e-42d5-9576-a79736324461","originalAuthorName":"代振宇"},{"authorName":"陈维红","id":"92388618-3e43-4796-87a7-78efca7d2e75","originalAuthorName":"陈维红"},{"authorName":"周涵","id":"9af605f3-c649-4576-9812-4d2ed0ef4a45","originalAuthorName":"周涵"},{"authorName":"杨海鹰","id":"ce8ba4a5-55b9-4518-a749-7fda9953b94d","originalAuthorName":"杨海鹰"}],"doi":"10.3321/j.issn:1000-8713.2000.02.008","fpage":"125","id":"ae6c53cf-5c02-4c85-929d-bada1124efb0","issue":"2","journal":{"abbrevTitle":"SP","coverImgSrc":"journal/img/cover/SP.jpg","id":"58","issnPpub":"1000-8713","publisherId":"SP","title":"色谱 "},"keywords":[{"id":"6b7159ef-5e51-41e5-8be9-8f430c28c712","keyword":"<span style=\"color:red\">保留</span>时间","originalKeyword":"保留时间"},{"id":"82a6df9d-1055-4675-be39-6aece3452a2c","keyword":"分子模拟","originalKeyword":"分子模拟"},{"id":"533b3bb1-8d0c-46f2-9a13-fce01fade45b","keyword":"回归","originalKeyword":"回归"},{"id":"c2b98df7-cf2b-4108-8771-7c201ca703d2","keyword":"遗传函数算法","originalKeyword":"遗传函数算法"}],"language":"zh","publisherId":"sp200002008","title":"色谱<span style=\"color:red\">保留</span>时间-<span style=\"color:red\">结构</span>参数<span style=\"color:red\">定量</span>关系研究","volume":"18","year":"2000"},{"abstractinfo":"应用分子电性距离矢量(MEDV)对114个多环芳香硫化合物(PASHs)进行<span style=\"color:red\">结构</span>表征,通过多元线性回归建立了PASHs的气相色谱<span style=\"color:red\">保留</span>指数与MEDV参数之间的<span style=\"color:red\">定量</span><span style=\"color:red\">结构</span>-<span style=\"color:red\">保留</span>值关系模型;同时采用逐步回归分析进行变量筛选,继而以留一法交互检验对所得优化模型进行预测能力评价,所建立的模型的<span style=\"color:red\">相关</span>系数为 0.9947,交互检验<span style=\"color:red\">相关</span>系数为 0.9940,表明该优化模型具有良好的稳定性和预测能力.此外,通过将样本集按2∶1分成校准集和测试集预测,统计分析结果显示所建的模型具有良好的<span style=\"color:red\">相关</span>性和稳定性.本文所建的<span style=\"color:red\">定量</span><span style=\"color:red\">结构</span>-<span style=\"color:red\">保留</span>值关系(QSRR)模型为预测PASHs的气相色谱<span style=\"color:red\">保留</span>指数提供了一个便捷有效的新方法.","authors":[{"authorName":"李正华","id":"0b882d1a-e2f4-4234-a745-5c09509fcde4","originalAuthorName":"李正华"},{"authorName":"程凡圣","id":"adc1bd7a-5ad1-40ac-b5cc-5ce75c1b4730","originalAuthorName":"程凡圣"},{"authorName":"夏之宁","id":"911b38a8-4de0-4a0c-920e-eee76ff95942","originalAuthorName":"夏之宁"}],"doi":"10.3724/SP.J.1123.2011.00063","fpage":"63","id":"bf24457d-db36-4099-9b7b-6017fe6a3568","issue":"1","journal":{"abbrevTitle":"SP","coverImgSrc":"journal/img/cover/SP.jpg","id":"58","issnPpub":"1000-8713","publisherId":"SP","title":"色谱 "},"keywords":[{"id":"c4664cc9-796c-4d12-be9a-75c97ebc24ce","keyword":"气相色谱<span style=\"color:red\">保留</span>指数","originalKeyword":"气相色谱保留指数"},{"id":"cdc4cfca-90ed-46e9-bb21-b86b8554b9d1","keyword":"<span style=\"color:red\">定量</span><span style=\"color:red\">结构</span>-<span style=\"color:red\">保留</span>指数关系","originalKeyword":"定量结构-保留指数关系"},{"id":"14e6af28-7c1c-4f0e-a28b-877d9c1536b1","keyword":"分子电性距离矢量","originalKeyword":"分子电性距离矢量"},{"id":"6f33fbdd-9261-46dc-8e74-1509428cda34","keyword":"多环芳香硫化合物","originalKeyword":"多环芳香硫化合物"}],"language":"zh","publisherId":"sp201101012","title":"多环芳香硫化合物的<span style=\"color:red\">定量</span><span style=\"color:red\">结构</span>-气相色谱<span style=\"color:red\">保留</span>指数关系","volume":"29","year":"2011"},{"abstractinfo":"计算了207个甲基烷烃的127个拓扑指数变量,把变量选择方法GAPLS方法引入到<span style=\"color:red\">定量</span><span style=\"color:red\">结构</span>与气相色谱<span style=\"color:red\">保留</span>关系研究中,对127个拓扑指数变量进行选择,得到了含7个变量的化合物的<span style=\"color:red\">定量</span><span style=\"color:red\">结构</span>与色谱<span style=\"color:red\">保留</span>指数关系(QSRR)模型,其复<span style=\"color:red\">相关</span>系数的平方为0.999 98,标准偏差为2.88.交互验证的复<span style=\"color:red\">相关</span>系数为0.999 97,交互验证的预测标准偏差为2.95,表明该模型具有良好的稳定性和可靠性.对获得的7个变量进行了合理的<span style=\"color:red\">结构</span>解释,表明甲基烷烃色谱<span style=\"color:red\">保留</span>指数完全能用拓扑指数来精确表征.","authors":[{"authorName":"向铮","id":"616dd83f-29a3-4b37-85db-9de6f2777ba3","originalAuthorName":"向铮"},{"authorName":"梁逸曾","id":"3c5270f3-e7c8-44f8-8c2a-7d7db99657d2","originalAuthorName":"梁逸曾"},{"authorName":"胡黔楠","id":"1a15b892-9f4b-4870-81a4-066d8dbe2df0","originalAuthorName":"胡黔楠"}],"doi":"10.3321/j.issn:1000-8713.2005.02.001","fpage":"117","id":"d360e376-ac2d-48d0-9564-6b1d8ee6493e","issue":"2","journal":{"abbrevTitle":"SP","coverImgSrc":"journal/img/cover/SP.jpg","id":"58","issnPpub":"1000-8713","publisherId":"SP","title":"色谱 "},"keywords":[{"id":"39465d6b-1fa3-4a23-8319-dda61bcedd74","keyword":"GAPLS方法","originalKeyword":"GAPLS方法"},{"id":"04b3e991-fa65-4f20-ac6e-2b9fe866852d","keyword":"色谱<span style=\"color:red\">保留</span>指数","originalKeyword":"色谱保留指数"},{"id":"bfa03ab2-3a35-42ef-99fa-e5946f4505d3","keyword":"<span style=\"color:red\">定量</span><span style=\"color:red\">结构</span>-色谱<span style=\"color:red\">保留</span>指数关系","originalKeyword":"定量结构-色谱保留指数关系"},{"id":"c830e628-b503-4a97-ba50-f35b77fbc625","keyword":"甲基烷烃","originalKeyword":"甲基烷烃"}],"language":"zh","publisherId":"sp200502001","title":"甲基烷烃<span style=\"color:red\">结构</span>与色谱<span style=\"color:red\">保留</span>指数<span style=\"color:red\">相关</span>性的拓扑指数法研究","volume":"23","year":"2005"},{"abstractinfo":"在分子图的邻接矩阵基础上,构建了一个化合物均价连接性指数mL,mL=∑(Ai*Aj*Ak…)-0.5,其中一阶指数1L及定位基参数β与25种脂肪醇在6种固定相(SE-30,OV-3,OV-7,OV-11,OV-17和OV-25)上的气相色谱<span style=\"color:red\">保留</span>指数I显著<span style=\"color:red\">相关</span>,<span style=\"color:red\">相关</span>系数均大于0.98.所建<span style=\"color:red\">定量</span><span style=\"color:red\">结构</span>-<span style=\"color:red\">保留</span>关系(QSRR)模型具有良好的稳定性和预测能力,较好地揭示了脂肪醇在不同固定相上气相色谱<span style=\"color:red\">保留</span>指数的变化规律.","authors":[{"authorName":"秦正龙","id":"195db8e1-a09f-4498-b7d2-32b0e02c4071","originalAuthorName":"秦正龙"},{"authorName":"冯长君","id":"3c048c37-620f-4b35-9ff6-364c0bd102c5","originalAuthorName":"冯长君"}],"doi":"10.3321/j.issn:1000-8713.2004.04.041","fpage":"452","id":"d25d91ef-c3c0-46d3-a5c9-b7c3effd1f1b","issue":"4","journal":{"abbrevTitle":"SP","coverImgSrc":"journal/img/cover/SP.jpg","id":"58","issnPpub":"1000-8713","publisherId":"SP","title":"色谱 "},"keywords":[{"id":"ae67b3e0-1840-45ed-97ce-3d5539800bef","keyword":"气相色谱","originalKeyword":"气相色谱"},{"id":"d7c493d3-4b5e-439a-ae7f-20dc72602f26","keyword":"脂肪醇","originalKeyword":"脂肪醇"},{"id":"c68a5c31-1961-4524-a395-12d2909cf25d","keyword":"均价连接性指数","originalKeyword":"均价连接性指数"},{"id":"e8a8b9b1-81d4-4ae5-8778-2534efea6a13","keyword":"<span style=\"color:red\">定量</span><span style=\"color:red\">结构</span>-<span style=\"color:red\">保留</span>关系","originalKeyword":"定量结构-保留关系"},{"id":"fabbc28b-9611-4d3c-ad79-c6d654ee4733","keyword":"<span style=\"color:red\">相关</span>性","originalKeyword":"相关性"}],"language":"zh","publisherId":"sp200404041","title":"脂肪醇气相色谱<span style=\"color:red\">保留</span>指数与<span style=\"color:red\">结构</span>的<span style=\"color:red\">相关</span>性研究","volume":"22","year":"2004"},{"abstractinfo":"应用分子相似性方法研究药物的反相色谱<span style=\"color:red\">定量</span><span style=\"color:red\">结构</span>-色谱<span style=\"color:red\">保留</span>关系(QSRR).在全面考察药物的分子<span style=\"color:red\">结构</span>参数的基础上,采用分子相似性计算方法,将化合物<span style=\"color:red\">结构</span>信息变量转换为相似系数变量,并结合人工神经网络技术,对162种药物进行反相色谱<span style=\"color:red\">定量</span><span style=\"color:red\">结构</span>与色谱<span style=\"color:red\">保留</span>关系的研究.成功地应用分子相似性方法实现了对容量因子这一色谱<span style=\"color:red\">保留</span>参数的预测,建立了物理意义明确、预测能力较强的分子<span style=\"color:red\">结构</span>参数与反相色谱流动相溶剂强度和容量因子之间的<span style=\"color:red\">定量</span>关系模型,实验验证的结果也比较理想.检验集样本的文献实验值与预测值的<span style=\"color:red\">相关</span>系数为0.996,剩余标准差为0.244(n=18);预示集样本的验证实验值与预测值的<span style=\"color:red\">相关</span>系数为0.992,剩余标准差为0.131(n=7),表明分子相似性方法可较满意地用于药物的反相色谱QSRR的研究.","authors":[{"authorName":"燕立波","id":"9374c95a-adc2-42ea-b304-2f2e1c8118a7","originalAuthorName":"燕立波"},{"authorName":"相秉仁","id":"c53b2d82-7ad4-4345-a777-61f9ea3b1a19","originalAuthorName":"相秉仁"}],"doi":"10.3321/j.issn:1000-8713.2001.05.010","fpage":"427","id":"749f3026-11fd-4bb8-be18-0a9945d4feff","issue":"5","journal":{"abbrevTitle":"SP","coverImgSrc":"journal/img/cover/SP.jpg","id":"58","issnPpub":"1000-8713","publisherId":"SP","title":"色谱 "},"keywords":[{"id":"d87e5494-6bb5-4dca-bb99-9caa1a65d302","keyword":"反相高效液相色谱","originalKeyword":"反相高效液相色谱"},{"id":"2e84d6c0-6d95-4944-bc34-48723cbeb4a4","keyword":"分子相似性","originalKeyword":"分子相似性"},{"id":"004ee9eb-d6b1-4787-859c-e2041dac4376","keyword":"<span style=\"color:red\">定量</span><span style=\"color:red\">结构</span>-色谱<span style=\"color:red\">保留</span>关系","originalKeyword":"定量结构-色谱保留关系"},{"id":"937cdfc2-6cb8-410b-80a5-87585f70e861","keyword":"药物","originalKeyword":"药物"}],"language":"zh","publisherId":"sp200105010","title":"分子相似性方法用于药物反相色谱<span style=\"color:red\">定量</span><span style=\"color:red\">结构</span>-色谱<span style=\"color:red\">保留</span>关系的研究","volume":"19","year":"2001"},{"abstractinfo":"以一种拟原子的方式处理多氯代二苯并呋喃(PCDFs)异构体中的苯环，将PCDFs异构体中的原子或基团分为3类，即：氯原子(Cl)(记为“1”)，氧原子(O)(记为“2”)及拟原子(B)(记为“3”)。在烷烃分子距边矢量的基础上，提出一种以基团为基准的分子距离边数矢量(μ矢量)，借助多元线性回归方法分别建立了多氯代二苯并呋喃在不同色谱柱上的色谱<span style=\"color:red\">保留</span>指数与表征其<span style=\"color:red\">结构</span>的μ矢量间的<span style=\"color:red\">定量</span><span style=\"color:red\">结构</span>-色谱<span style=\"color:red\">保留</span>关系（QSRR）<span style=\"color:red\">相关</span>模型。各样本总体所建模型的<span style=\"color:red\">相关</span>系数均在0.98以上。为检验模型的稳定性和预测能力，还进行了留一法交互校验，交互检验的<span style=\"color:red\">相关</span>系数均在0.97以上。结果表明：所提出的新的分子距离边数矢量具有<span style=\"color:red\">结构</span>选择性高、性质<span style=\"color:red\">相关</span>性好以及计算简便等优点。所建QSRR模型复<span style=\"color:red\">相关</span>系数高、稳定性好、预测能力强。","authors":[{"authorName":"林治华","id":"8dc37905-3c60-4915-a7d0-c9c70c2ac262","originalAuthorName":"林治华"},{"authorName":"刘树深","id":"22491f2c-44ef-4695-a3ed-e9826b5a5ae9","originalAuthorName":"刘树深"},{"authorName":"李志良","id":"48691d1d-eff7-4cb0-b6f9-3b45e97febcd","originalAuthorName":"李志良"}],"doi":"10.3321/j.issn:1000-8713.2001.02.006","fpage":"116","id":"9da82e47-517e-40d5-a3f6-454edde1c469","issue":"2","journal":{"abbrevTitle":"SP","coverImgSrc":"journal/img/cover/SP.jpg","id":"58","issnPpub":"1000-8713","publisherId":"SP","title":"色谱 "},"keywords":[{"id":"5a65aa8f-f35e-479a-9260-88cce8b99f82","keyword":"<span style=\"color:red\">定量</span><span style=\"color:red\">结构</span>-色谱<span style=\"color:red\">保留</span>关系(QSRR)","originalKeyword":"定量结构-色谱保留关系(QSRR)"},{"id":"02e09b9d-b8c0-4ded-80d5-938fca647037","keyword":"分子距边矢量","originalKeyword":"分子距边矢量"},{"id":"5813ae47-656c-44eb-96fe-03f49db3769a","keyword":"多氯代二苯并呋喃","originalKeyword":"多氯代二苯并呋喃"},{"id":"050c455a-ef7f-4b42-a8d6-e2e86a025dd5","keyword":"色谱<span style=\"color:red\">保留</span>行为","originalKeyword":"色谱保留行为"},{"id":"2b78a4cb-4a95-4609-8aaa-6508aeed126b","keyword":"分子建模","originalKeyword":"分子建模"}],"language":"zh","publisherId":"sp200102006","title":"多氯代二苯并呋喃在不同色谱柱上的气相色谱<span style=\"color:red\">保留</span>行为<span style=\"color:red\">定量</span><span style=\"color:red\">结构</span>-色谱<span style=\"color:red\">保留</span>关系（QSRR）的研究","volume":"19","year":"2001"},{"abstractinfo":"计算了44个烷基苯酚类化合物的组成、拓扑、几何、静电和量子化学等<span style=\"color:red\">结构</span>参数,运用启发式方法对这些<span style=\"color:red\">结构</span>参数进行筛选,得到了含3个变量的化合物的<span style=\"color:red\">定量</span><span style=\"color:red\">结构</span>与色谱<span style=\"color:red\">保留</span>值的线性关系模型,同时以这3个变量作为支持向量机模型的输入变量建立非线性回归模型.两种方法的<span style=\"color:red\">相关</span>系数(R2)分别为0.98和0.92,相应的均方根误差分别是0.99和2.77.通过对两种模型的稳定性和预测能力的比较,发现线性模型能够更好地反映烷基苯酚的气相色谱<span style=\"color:red\">保留</span>值与其<span style=\"color:red\">结构</span>参数之间的<span style=\"color:red\">定量</span>关系.在已知烷基苯酚类化合物<span style=\"color:red\">结构</span>参数的情况下,线性回归模型更有助于它们的色谱分析.","authors":[{"authorName":"阮晓芳","id":"68b875e6-4348-4cbd-ad88-8a0085ff9905","originalAuthorName":"阮晓芳"},{"authorName":"张瑞生","id":"21cc8c05-7ac2-4b11-9f8b-72b53038cf11","originalAuthorName":"张瑞生"},{"authorName":"姚小军","id":"609b1342-63ce-4bad-abef-cbfec68a9f0e","originalAuthorName":"姚小军"},{"authorName":"刘满仓","id":"047154e1-4cf4-4384-9b22-d06fee711d5a","originalAuthorName":"刘满仓"},{"authorName":"范波涛","id":"f759872d-86b4-445d-8b8f-1652f7f35000","originalAuthorName":"范波涛"}],"doi":"10.3321/j.issn:1000-8713.2007.02.027","fpage":"248","id":"490b60e5-6c6a-488a-9128-49a9c4bfe0a4","issue":"2","journal":{"abbrevTitle":"SP","coverImgSrc":"journal/img/cover/SP.jpg","id":"58","issnPpub":"1000-8713","publisherId":"SP","title":"色谱 "},"keywords":[{"id":"3ee19f88-5de4-43f6-b1b1-08eb2e0e84e6","keyword":"色谱<span style=\"color:red\">保留</span>值","originalKeyword":"色谱保留值"},{"id":"dbccb03e-5a8f-4410-8938-2a1d32b6de65","keyword":"<span style=\"color:red\">结构</span>参数","originalKeyword":"结构参数"},{"id":"ee9ad210-c5a2-47f6-9948-339b73fcabd6","keyword":"<span style=\"color:red\">定量</span>关系","originalKeyword":"定量关系"},{"id":"7f1e7e6c-2521-4659-8c8f-927ce92b3c0f","keyword":"烷基苯酚","originalKeyword":"烷基苯酚"},{"id":"858d78c8-6025-4142-98c1-af745353ce63","keyword":"支持向量机","originalKeyword":"支持向量机"},{"id":"068d58c5-a7d1-4db4-88db-1b6082c5850f","keyword":"启发式方法","originalKeyword":"启发式方法"}],"language":"zh","publisherId":"sp200702027","title":"烷基苯酚类化合物的气相色谱<span style=\"color:red\">保留</span>值与其<span style=\"color:red\">结构</span>参数的<span style=\"color:red\">定量</span>关系","volume":"25","year":"2007"}],"totalpage":6955,"totalrecord":69548}