PMID- 27591583
OWN - NLM
STAT- MEDLINE
DCOM- 20180209
LR  - 20180209
IS  - 1873-3573 (Electronic)
IS  - 0039-9140 (Linking)
VI  - 160
DP  - 2016 Nov 1
TI  - Headspace-programmed temperature vaporizer-mass spectrometry and pattern 
      recognition techniques for the analysis of volatiles in saliva samples.
PG  - 21-27
LID - S0039-9140(16)30486-6 [pii]
LID - 10.1016/j.talanta.2016.06.061 [doi]
AB  - A rapid method for the analysis of volatiles in saliva samples is proposed. The 
      method is based on direct coupling of three components: a headspace sampler (HS), 
      a programmable temperature vaporizer (PTV) and a quadrupole mass spectrometer 
      (qMS). Several applications in the biomedical field have been proposed with 
      electronic noses based on different sensors. However, few contributions have been 
      developed using a mass spectrometry-based electronic nose in this field up to 
      date. Samples of 23 patients with some type of cancer and 32 healthy volunteers 
      were analyzed with HS-PTV-MS and the profile signals obtained were subjected to 
      pattern recognition techniques with the aim of studying the possibilities of the 
      methodology to differentiate patients with cancer from healthy controls. An 
      initial inspection of the contained information in the data by means of principal 
      components analysis (PCA) revealed a complex situation were an overlapped 
      distribution of samples in the score plot was visualized instead of two groups of 
      separated samples. Models using K-nearest neighbors (KNN) and Soft Independent 
      Modeling of Class Analogy (SIMCA) showed poor discrimination, specially using 
      SIMCA where a small distance between classes was obtained and no satisfactory 
      results in the classification of the external validation samples were achieved. 
      Good results were obtained when Mahalanobis discriminant analysis (DA) and 
      support vector machines (SVM) were used obtaining 2 (false positives) and 0 
      samples misclassified in the external validation set, respectively. No false 
      negatives were found using these techniques.
CI  - Copyright (c) 2016 Elsevier B.V. All rights reserved.
FAU - Perez Anton, Ana
AU  - Perez Anton A
AD  - Departamento de Quimica Analitica, Nutricion y Bromatologia, Facultad de Ciencias 
      Quimicas, Universidad de Salamanca, 37008 Salamanca, Spain.
FAU - Del Nogal Sanchez, Miguel
AU  - Del Nogal Sanchez M
AD  - Departamento de Quimica Analitica, Nutricion y Bromatologia, Facultad de Ciencias 
      Quimicas, Universidad de Salamanca, 37008 Salamanca, Spain. Electronic address: 
      mns@usal.es.
FAU - Crisolino Pozas, Angel Pedro
AU  - Crisolino Pozas AP
AD  - Servicio de Medicina Interna, Hospital Virgen de la Vega, Complejo Asistencial 
      Universitario de Salamanca, 37007 Salamanca, Spain.
FAU - Perez Pavon, Jose Luis
AU  - Perez Pavon JL
AD  - Departamento de Quimica Analitica, Nutricion y Bromatologia, Facultad de Ciencias 
      Quimicas, Universidad de Salamanca, 37008 Salamanca, Spain.
FAU - Moreno Cordero, Bernardo
AU  - Moreno Cordero B
AD  - Departamento de Quimica Analitica, Nutricion y Bromatologia, Facultad de Ciencias 
      Quimicas, Universidad de Salamanca, 37008 Salamanca, Spain.
LA  - eng
PT  - Journal Article
DEP - 20160629
PL  - Netherlands
TA  - Talanta
JT  - Talanta
JID - 2984816R
RN  - 0 (Volatile Organic Compounds)
SB  - IM
MH  - Adult
MH  - Discriminant Analysis
MH  - Electronic Nose
MH  - Female
MH  - Humans
MH  - Male
MH  - Mass Spectrometry/methods
MH  - Neoplasms/metabolism
MH  - Pattern Recognition, Automated
MH  - Principal Component Analysis
MH  - Saliva/*chemistry
MH  - Support Vector Machine
MH  - Temperature
MH  - Volatile Organic Compounds/*analysis
OTO - NOTNLM
OT  - HS-PTV-MS
OT  - Pattern recognition techniques
OT  - Saliva
OT  - Volatile biomarkers
EDAT- 2016/09/04 06:00
MHDA- 2018/02/10 06:00
CRDT- 2016/09/04 06:00
PHST- 2016/04/26 00:00 [received]
PHST- 2016/06/24 00:00 [revised]
PHST- 2016/06/28 00:00 [accepted]
PHST- 2016/09/04 06:00 [entrez]
PHST- 2016/09/04 06:00 [pubmed]
PHST- 2018/02/10 06:00 [medline]
AID - S0039-9140(16)30486-6 [pii]
AID - 10.1016/j.talanta.2016.06.061 [doi]
PST - ppublish
SO  - Talanta. 2016 Nov 1;160:21-27. doi: 10.1016/j.talanta.2016.06.061. Epub 2016 Jun 
      29.