density functional theory

Wright, Patricia, Alex, Alexander, Nyaruwata, Tsitsi, Parsons, Teresa and Pullen, Frank (2010) Using density functional theory to rationalise the mass spectral fragmentation of maraviroc and its metabolites. Rapid Communications in Mass Spectrometry, 24 (7). pp. 1025-1031. ISSN 0951-4198 (Print), 1097-0231 (Online) (doi:10.1002/rcm.4458)

DFT

Alex, Alexander, Harvey, Sophie, Parsons, Teresa, Pullen, Frank S., Wright, Patricia and Riley, Jo-Anne (2009) Can density functional theory (DFT) be used as an aid to a deeper understanding of tandem mass spectrometric fragmentation pathways? Rapid Communications in Mass Spectrometry, 23 (17). pp. 2619-2627. ISSN 0951-4198 (Print), 1097-0231 (Online) (doi:10.1002/rcm.4163)

electrospray ionisation (ESI)

Abaye, Daniel A., Pullen, Frank S. and Nielsen, Birthe V. ORCID: https://orcid.org/0000-0002-0849-4987 (2011) Peptide polarity and the position of arginine as sources of selectivity during positive electrospray ionisation mass spectrometry. Rapid Communications in Mass Spectrometry, 25 (23). pp. 3597-3608. ISSN 0951-4198 (Print), 1097-0231 (Online) (doi:10.1002/rcm.5270)

ion mobility

Lapthorn, Cris, Dines, Trevor J., Chowdhry, Babur Z., Perkins, George L. and Pullen, Frank S. (2013) Can ion mobility mass spectrometry and density functional theory help elucidate protonation sites in 'small' molecules? Rapid Communications in Mass Spectrometry, 27 (21). pp. 2399-2410. ISSN 0951-4198 (Print), 1097-0231 (Online) (doi:10.1002/rcm.6700)

maraviroc

Wright, Patricia, Alex, Alexander, Nyaruwata, Tsitsi, Parsons, Teresa and Pullen, Frank (2010) Using density functional theory to rationalise the mass spectral fragmentation of maraviroc and its metabolites. Rapid Communications in Mass Spectrometry, 24 (7). pp. 1025-1031. ISSN 0951-4198 (Print), 1097-0231 (Online) (doi:10.1002/rcm.4458)

mass spectral fragmentation

Wright, Patricia, Alex, Alexander, Nyaruwata, Tsitsi, Parsons, Teresa and Pullen, Frank (2010) Using density functional theory to rationalise the mass spectral fragmentation of maraviroc and its metabolites. Rapid Communications in Mass Spectrometry, 24 (7). pp. 1025-1031. ISSN 0951-4198 (Print), 1097-0231 (Online) (doi:10.1002/rcm.4458)

mass spectrometry

Abaye, Daniel A., Pullen, Frank S. and Nielsen, Birthe V. ORCID: https://orcid.org/0000-0002-0849-4987 (2011) Peptide polarity and the position of arginine as sources of selectivity during positive electrospray ionisation mass spectrometry. Rapid Communications in Mass Spectrometry, 25 (23). pp. 3597-3608. ISSN 0951-4198 (Print), 1097-0231 (Online) (doi:10.1002/rcm.5270)

Lapthorn, Cris, Dines, Trevor J., Chowdhry, Babur Z., Perkins, George L. and Pullen, Frank S. (2013) Can ion mobility mass spectrometry and density functional theory help elucidate protonation sites in 'small' molecules? Rapid Communications in Mass Spectrometry, 27 (21). pp. 2399-2410. ISSN 0951-4198 (Print), 1097-0231 (Online) (doi:10.1002/rcm.6700)

molecular structure

Alex, Alexander, Harvey, Sophie, Parsons, Teresa, Pullen, Frank S., Wright, Patricia and Riley, Jo-Anne (2009) Can density functional theory (DFT) be used as an aid to a deeper understanding of tandem mass spectrometric fragmentation pathways? Rapid Communications in Mass Spectrometry, 23 (17). pp. 2619-2627. ISSN 0951-4198 (Print), 1097-0231 (Online) (doi:10.1002/rcm.4163)

nano-LC

Abaye, Daniel A., Pullen, Frank S. and Nielsen, Birthe V. ORCID: https://orcid.org/0000-0002-0849-4987 (2011) Practical considerations in analysing neuropeptides, calcitonin gene-related peptide and vasoactive intestinal peptide, by nano-electrospray ionisation and quadrupole time-of-flight mass spectrometry: Monitoring multiple protonations. Rapid Communications in Mass Spectrometry, 25 (8). pp. 1107-1116. ISSN 0951-4198 (Print), 1097-0231 (Online) (doi:10.1002/rcm.4961)

neuropeptides

Abaye, Daniel A., Pullen, Frank S. and Nielsen, Birthe V. ORCID: https://orcid.org/0000-0002-0849-4987 (2011) Practical considerations in analysing neuropeptides, calcitonin gene-related peptide and vasoactive intestinal peptide, by nano-electrospray ionisation and quadrupole time-of-flight mass spectrometry: Monitoring multiple protonations. Rapid Communications in Mass Spectrometry, 25 (8). pp. 1107-1116. ISSN 0951-4198 (Print), 1097-0231 (Online) (doi:10.1002/rcm.4961)

peptide polarity

Abaye, Daniel A., Pullen, Frank S. and Nielsen, Birthe V. ORCID: https://orcid.org/0000-0002-0849-4987 (2011) Peptide polarity and the position of arginine as sources of selectivity during positive electrospray ionisation mass spectrometry. Rapid Communications in Mass Spectrometry, 25 (23). pp. 3597-3608. ISSN 0951-4198 (Print), 1097-0231 (Online) (doi:10.1002/rcm.5270)

Q-ToF

Abaye, Daniel A., Pullen, Frank S. and Nielsen, Birthe V. ORCID: https://orcid.org/0000-0002-0849-4987 (2011) Practical considerations in analysing neuropeptides, calcitonin gene-related peptide and vasoactive intestinal peptide, by nano-electrospray ionisation and quadrupole time-of-flight mass spectrometry: Monitoring multiple protonations. Rapid Communications in Mass Spectrometry, 25 (8). pp. 1107-1116. ISSN 0951-4198 (Print), 1097-0231 (Online) (doi:10.1002/rcm.4961)

tandem mass spectrometry

Alex, Alexander, Harvey, Sophie, Parsons, Teresa, Pullen, Frank S., Wright, Patricia and Riley, Jo-Anne (2009) Can density functional theory (DFT) be used as an aid to a deeper understanding of tandem mass spectrometric fragmentation pathways? Rapid Communications in Mass Spectrometry, 23 (17). pp. 2619-2627. ISSN 0951-4198 (Print), 1097-0231 (Online) (doi:10.1002/rcm.4163)