290 related articles for article (PubMed ID: 30741529)
1. ISiCLE: A Quantum Chemistry Pipeline for Establishing in Silico Collision Cross Section Libraries.
Colby SM; Thomas DG; Nuñez JR; Baxter DJ; Glaesemann KR; Brown JM; Pirrung MA; Govind N; Teeguarden JG; Metz TO; Renslow RS
Anal Chem; 2019 Apr; 91(7):4346-4356. PubMed ID: 30741529
[TBL] [Abstract][Full Text] [Related]
2. Deep Learning to Generate
Colby SM; Nuñez JR; Hodas NO; Corley CD; Renslow RR
Anal Chem; 2020 Jan; 92(2):1720-1729. PubMed ID: 31661259
[TBL] [Abstract][Full Text] [Related]
3. An automated framework for NMR chemical shift calculations of small organic molecules.
Yesiltepe Y; Nuñez JR; Colby SM; Thomas DG; Borkum MI; Reardon PN; Washton NM; Metz TO; Teeguarden JG; Govind N; Renslow RS
J Cheminform; 2018 Oct; 10(1):52. PubMed ID: 30367288
[TBL] [Abstract][Full Text] [Related]
4. Evaluation of
Nuñez JR; Colby SM; Thomas DG; Tfaily MM; Tolic N; Ulrich EM; Sobus JR; Metz TO; Teeguarden JG; Renslow RS
J Chem Inf Model; 2019 Sep; 59(9):4052-4060. PubMed ID: 31430141
[TBL] [Abstract][Full Text] [Related]
5. Large-Scale Prediction of Collision Cross-Section Values for Metabolites in Ion Mobility-Mass Spectrometry.
Zhou Z; Shen X; Tu J; Zhu ZJ
Anal Chem; 2016 Nov; 88(22):11084-11091. PubMed ID: 27768289
[TBL] [Abstract][Full Text] [Related]
6. Collision Cross Section Prediction with Molecular Fingerprint Using Machine Learning.
Yang F; van Herwerden D; Preud'homme H; Samanipour S
Molecules; 2022 Sep; 27(19):. PubMed ID: 36234961
[TBL] [Abstract][Full Text] [Related]
7. How useful is molecular modelling in combination with ion mobility mass spectrometry for 'small molecule' ion mobility collision cross-sections?
Lapthorn C; Pullen FS; Chowdhry BZ; Wright P; Perkins GL; Heredia Y
Analyst; 2015 Oct; 140(20):6814-23. PubMed ID: 26131453
[TBL] [Abstract][Full Text] [Related]
8. Collision Cross Section Prediction Based on Machine Learning.
Li X; Wang H; Jiang M; Ding M; Xu X; Xu B; Zou Y; Yu Y; Yang W
Molecules; 2023 May; 28(10):. PubMed ID: 37241791
[TBL] [Abstract][Full Text] [Related]
9. Breaking Down Structural Diversity for Comprehensive Prediction of Ion-Neutral Collision Cross Sections.
Ross DH; Cho JH; Xu L
Anal Chem; 2020 Mar; 92(6):4548-4557. PubMed ID: 32096630
[TBL] [Abstract][Full Text] [Related]
10. Comprehensive Peptide Ion Structure Studies Using Ion Mobility Techniques: Part 1. An Advanced Protocol for Molecular Dynamics Simulations and Collision Cross-Section Calculation.
Ghassabi Kondalaji S; Khakinejad M; Tafreshian A; J Valentine S
J Am Soc Mass Spectrom; 2017 May; 28(5):947-959. PubMed ID: 28211014
[TBL] [Abstract][Full Text] [Related]
11. Quantum Chemistry Calculations for Metabolomics.
Borges RM; Colby SM; Das S; Edison AS; Fiehn O; Kind T; Lee J; Merrill AT; Merz KM; Metz TO; Nunez JR; Tantillo DJ; Wang LP; Wang S; Renslow RS
Chem Rev; 2021 May; 121(10):5633-5670. PubMed ID: 33979149
[TBL] [Abstract][Full Text] [Related]
12. PIXiE: an algorithm for automated ion mobility arrival time extraction and collision cross section calculation using global data association.
Ma J; Casey CP; Zheng X; Ibrahim YM; Wilkins CS; Renslow RS; Thomas DG; Payne SH; Monroe ME; Smith RD; Teeguarden JG; Baker ES; Metz TO
Bioinformatics; 2017 Sep; 33(17):2715-2722. PubMed ID: 28505286
[TBL] [Abstract][Full Text] [Related]
13. Investigation into Small Molecule Isomeric Glucuronide Metabolite Differentiation Using
Connolly JRFB; Munoz-Muriedas J; Lapthorn C; Higton D; Vissers JPC; Webb A; Beaumont C; Dear GJ
J Am Soc Mass Spectrom; 2021 Aug; 32(8):1976-1986. PubMed ID: 34296869
[TBL] [Abstract][Full Text] [Related]
14. Combining density functional theory (DFT) and collision cross-section (CCS) calculations to analyze the gas-phase behaviour of small molecules and their protonation site isomers.
Boschmans J; Jacobs S; Williams JP; Palmer M; Richardson K; Giles K; Lapthorn C; Herrebout WA; Lemière F; Sobott F
Analyst; 2016 Jun; 141(13):4044-54. PubMed ID: 27264846
[TBL] [Abstract][Full Text] [Related]
15. LipidCCS: Prediction of Collision Cross-Section Values for Lipids with High Precision To Support Ion Mobility-Mass Spectrometry-Based Lipidomics.
Zhou Z; Tu J; Xiong X; Shen X; Zhu ZJ
Anal Chem; 2017 Sep; 89(17):9559-9566. PubMed ID: 28764323
[TBL] [Abstract][Full Text] [Related]
16. MetCCS predictor: a web server for predicting collision cross-section values of metabolites in ion mobility-mass spectrometry based metabolomics.
Zhou Z; Xiong X; Zhu ZJ
Bioinformatics; 2017 Jul; 33(14):2235-2237. PubMed ID: 28334295
[TBL] [Abstract][Full Text] [Related]
17.
Das S; Tanemura KA; Dinpazhoh L; Keng M; Schumm C; Leahy L; Asef CK; Rainey M; Edison AS; Fernández FM; Merz KM
J Am Soc Mass Spectrom; 2022 May; 33(5):750-759. PubMed ID: 35378036
[TBL] [Abstract][Full Text] [Related]
18. Advancing the large-scale CCS database for metabolomics and lipidomics at the machine-learning era.
Zhou Z; Tu J; Zhu ZJ
Curr Opin Chem Biol; 2018 Feb; 42():34-41. PubMed ID: 29136580
[TBL] [Abstract][Full Text] [Related]
19. Prediction of Collision Cross-Section Values for Extractables and Leachables from Plastic Products.
Song XC; Dreolin N; Canellas E; Goshawk J; Nerin C
Environ Sci Technol; 2022 Jul; 56(13):9463-9473. PubMed ID: 35730527
[TBL] [Abstract][Full Text] [Related]
20. Prediction of Collision Cross-Section Values for Small Molecules: Application to Pesticide Residue Analysis.
Bijlsma L; Bade R; Celma A; Mullin L; Cleland G; Stead S; Hernandez F; Sancho JV
Anal Chem; 2017 Jun; 89(12):6583-6589. PubMed ID: 28541664
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]