文中介绍了一种机器学习算法对脂质分子的碰撞截面积(Collision Cross-Section, CCS)进行大规模预测,并进一步结合 IM-QTOF-MS 离子淌度质谱进行验证,最终建立了首个应用于非靶向脂质组学研究的大规模脂质 CCS 值数据库(LipidCCS),该数据库包含了 22 大类来自 LipidMAPS 的 15646 个脂质, 实现将预测精度提升至 1%...
作者阐述了一种基于机器学习的人工智能算法来大规模预测小分子代谢物的碰撞截面积(Collision Cross-Section, CCS),并建立了首个可以应用于非靶向代谢组学研究的大规模代谢物 CCS 数据库(MetCCS, Database)。 原文链接:http://pubs.acs.org/doi/abs/10.1021/acs.analchem.6b03091 代谢物鉴定目前依然是非靶向代谢...
要说CCS (Collision Cross-Section),碰撞横截面积,必须先介绍下离子淌度技术 。传统质谱仪是根据m/z分离组分,而带离子淌度的质谱如Waters SYNAPT XS、SELECT SERIES Cyclic IMS等,可以根据待测离子的大小、形状和电荷等进行多一维的分离。离子淌度的作用是什么?简单来说: 多一维的分离,增加峰容量&缩短分析时间; ...
Ion mobility spectrometry (IMS) in combination with mass spectrometry (MS) provides complementary information to m/z, the so-called collision-cross-section (CCS, ? (A~2)),which may be useful for the identification of human and veterinary drugs [1]. So far, only a reduced number of these...
要说CCS (Collision Cross-Section),碰撞横截面积,必须先介绍下离子淌度技术。传统质谱仪是根据m/z分离组分,而带离子淌度的质谱如Waters SYNAPT XS,SELECT SERIES Cyclic IMS等,可以根据待测离子的大小、形状和电荷等进行多一维的分离。离子淌度的作用是什么?简单来说: ...
日臻成熟,正在迅速成为现代分析化学前沿的技术领域之 一.碰撞截面(Collision Cross-Section, CCS),作为离子淌度技术区分不同化 合物的重要参数,不依赖于仪器设备和一般实验条件的不同而保持恒定,在化 合物的定性分析中显示出独特的优势,但是CCS标准参考值的缺乏,已经成为 离子淌度-质谱技术得以广泛应用的瓶颈问题. ...
A technical overview of the High Performance Collision Cross Section (HPCCS) software for accurate and efficient calculations of collision cross sections for molecular ions ranging from small organic molecules to large protein complexes is presented. The program uses helium or nitrogen as buffer gas wi...
CC Translations | See how you can minimize the risk of false positives or negatives by incorporating collision cross section (CCS) measurements. Presented by Steven Lai, Waters. Learn more: http://www.waters.com/metidvideo
1 LipidCCS:PredictionofCollisionCross-SectionValuesfor LipidswithHighPrecisiontoSupportIonMobility-Mass SpectrometrybasedLipidomics ZhiweiZhou 1,2 ,JiaTu 1,2 ,XinXiong 1 ,XiaotaoShen 1,2 ,andZheng-JiangZhu 1, * 1 InterdisciplinaryResearchCenteronBiologyandChemistry,andShanghaiInstituteof OrganicChemistry...
Prediction of Collision Cross-Section Values for Small Molecules: Application to Pesticide Residue Analysis Zhou ZW et al (2017) LipidCCS: prediction of collision cross-section values for lipids with high precision to support ion mobility-mass spectrometry-... Cleland,Gareth,Mullin,... - 《...