Quantitative structure-property relationship studies for collision cross sections of 579 singly protonated peptides based on a novel descriptor as molecular graph fingerprint (MoGF)

Analytica Chimica Acta

Volumn 597, Issue 2, 2007, Pages 214-222

  Zhou, Peng ^a,b   Tian, Feifei ^b   Li, Zhiliang ^b,c  

^a ZHEJIANG UNIVERSITY   (China)

^b CHONGQING UNIVERSITY   (China)

^c State Key Laboratory of Chemo/Biosensing and Chemometrics   (China)

Author keywords

Computer assisted ion mobility prediction; Ion mobility spectrometry; Molecular graph fingerprint; Molecular structural characterization; Peptide; Quantitative structure property relationship

Indexed keywords

BIOLOGICAL SYSTEMS; COMPUTER SCIENCE; LEAST SQUARES APPROXIMATIONS; MOLECULAR STRUCTURE; STATISTICAL METHODS;

COMPUTER-ASSISTED ION MOBILITY PREDICTION; ION MOBILITY SPECTROMETRY; MOLECULAR GRAPH FINGERPRINT; MOLECULAR STRUCTURAL CHARACTERIZATION; QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIP;

PEPTIDES;

ALKANE DERIVATIVE; FURAN; ORGANIC COMPOUND; PEPTIDE DERIVATIVE; PYRAZOLE; PYRIDAZINE; PYRIDINE; THIOPHENE;

ARTICLE; ATOM; CALCULATION; CHEMICAL BOND; COMPUTER ANALYSIS; ION MOBILITY SPECTROMETRY; MATHEMATICAL MODEL; MOLECULAR IMPRINTING; PARTIAL LEAST SQUARES REGRESSION; PRIORITY JOURNAL; VALIDATION PROCESS;

MODELS, BIOLOGICAL; PEPTIDES; PROBABILITY; PROTONS; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 34547528479     PISSN: 00032670     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.aca.2007.06.055     Document Type: Article

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