Screening universal de contaminants orgànics mitjançant l’ús combinat de GC-TOF MS y LC-TOF MS Línies d'investigació

31/03/2016 | IUPA
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Es tracta d'una línia d'investigació nova, en la qual es persegueix l'objectiu d'apropar a l'ideal analític del screening "universal" de contaminants orgànics / residus en diferents tipus de mostres d'interès ambiental, alimentari i toxicològic.

Es tracta, sens dubte, d'un repte analític, en el qual és necessari l'ús d'espectrometria de masses d'alta resolució. La combinació de diverses tècniques cromatogràfiques acoblades a HRMS permet ampliar el camp d'aplicació del screening. En concret, l'ús combinat de GC-TOF MS i LC-TOF MS es mostra com una de les aproximacions més poderoses per a aquest fi.

El nostre grup d'investigació ha desenvolupat estratègies analítiques per a realitzar un screening amb fins qualitatius, en el què s'inclouen al voltant de 2.000 contaminants de molt diverses famílies químiques, amb diferents rangs de polaritat i volatilitat.

L'ús d'analitzadors híbrids QTOF MS permet treballar en mode MSE, una opció en la qual s'adquireix de forma seqüencial, però en una única injecció l'espectre de massa complet (en massa exacta) a baixa i alta energia de col•lisió, la qual cosa és possible gràcies a l'ús d'un equip QTOF MS. D'aquesta manera, s'obté informació molt valuosa sobre la molècula (des)protonada (baixa energia) i sobre els ions fragments (alta energia), la qual és essencial per a una correcta identificació / elucidació del compost detectat.

Diversos dels nostres treballs s'han orientat cap a la validació qualitativa, per tal d'establir els límits de detecció del screening. La possibilitat d'arribar a identificacions temptatives, altament fiables, sense necessitat de disposar del patró de referència és un dels punts forts d'aquesta tècnica.

Recentment , s'ha avaluat la possibilitat de complementar l' screening mitjançant predicció del temps de retenció cromatogràfic usant models senzills, basats en l'ús de paràmetres amb log Kow , fins a sistemes més complexos basats en l'ús de xarxes neuronals artificials. Aquest últim resulta particularment interessant en cas de metabòlits i productes de transformació per als quals la disponibilitat de patrons és més limitada.

Fins al moment, s'han aplicat mètodes d'ampli screening a diversos camps, principalment en medi ambient i en seguretat alimentària.


Publicacions:

“Identification of mycotoxins by UHPLC–QTOF MS in airborne fungi and fungi isolated from industrial paper and antique documents from the Archive of Bogotá”
N.I. Castillo, M. Ibáñez, E. Beltrán, J. Rivera-Monroy, J. C. Ochoa, M.Páez-Castillo, M.L. Posada-Buitrago, M.Sulyok, F. Hernández
Environ. Research, 144, 130-138 (2016)

“Comprehensive monitoring of organic micro-pollutants in surface and groundwater in the surrounding of a solid-waste treatment plant of Castellón, Spain”
E. Pitarch, M.I.  Cervera, T. Portolés, M. Ibáñez, M. Barreda, A.  Renau-Pruñonosa , I. Morell, F.J. López, F. Albarrán, F. Hernández
Science of the Total Environment, 549-549, 211-220 (2016)

“Screening of pharmaceuticals and illicit drugs in wastewater and surface waters of Spain and Italy by high resolution mass spectrometry using UHPLC-QTOF MS and LC-LTQ-Orbitrap MS”
R. Bade, N.I. Rousis, L. Bijlsma, E.Gracia-Lor, S. Castiglioni, J.V. Sancho, F. Hernandez
Analytical and Bioanalytical Chemistry, 407, 8979-8988 (2015)

“Suspect screening of large numbers of emerging contaminants in environmental waters using artificial neural networks for chromatographic retention time prediction and high resolution mass spectrometry data analysis”
R. Bade, L. Bijlsma, T.H. Miller, L.P. Barron, J.V. Sancho, F. Hernández
Science of the Total Environment 538, 934-941 (2015)

“Identification of substances migrating from plastic baby bottles using a combination of low-resolution and high-resolution mass spectrometric analysers coupled to gas and liquid chromatography”
M. Onghena, E. Van Hoeck, J. Van Loco, M. Ibáñez, L. Cherta, T. Portolés, E. Pitarch, F. Hernández, F. Lemière, A. Covaci
Journal of Mass Spectrometry, 50, 1234-1244 (2015)

 “A data-independent acquisition workflow for qualitative screening of new psychoactive substances in biological samples”
J. Kinyua, N. Negreira, M. Ibáñez, L. Bijlsma, F. Hernández, A. Covaci, A.L.N. van Nuijs
Analytical and Bioanalytical Chemistry, 407, 8773-8785 (2015)

 “LC-QTOF MS screening of more than 1000 licit and illicit drugs and their metabolites in wastewater and surface waters from the area of Bogotá, Colombia”
F. Hernández, M. Ibáñez, A.M. Botero-Coy, R. Bade, M.C. Bustos-López, J. Rincón, A. Moncayo, L.Bijlsma
Analytical and Bioanalytical Chemistry, 407, 6405-6416 (2015)

“Critical evaluation of a simple retention time predictor based on Log Kow as a complementary tool in the identification of emerging contaminants in water”
R. Bade, L. Bijlsma, J.V. Sancho, F. Hernández
Talanta, 139, 143-149 (2015)


“Advancing towards universal screening for organic pollutants in waters
F. Hernández, M. Ibáñez, T. Portolés, M. I. Cervera, J.V. Sancho, F.J. López
Journal of Hazardous Materials, 282 (23), 86–95 (2015)

"Investigation of pharmaceuticals and illicit drugs in waters by liquid chromatography-high resolution mass spectrometry”
F. Hernández, M. Ibáñez, R. Bade, L. Bijlsma, J.V. Sancho.
Trends in Analytical Chemistry, 63, 140-157 (2014)

“Validation of a qualitative screening method for pesticides in fruits and vegetables by gas chromatography quadrupole-time of flight mass spectrometry with atmospheric pressure chemical ionization”
T. Portolés, J.G.J. Mol, J.V. Sancho, F. J. López, F. Hernández
Analytica Chimica Acta, 838, 76-85 (2014)

"Screening and quantification of pesticide residues in fruits and vegetables making use of gas chromatography-quadrupole time of flight mass spectrometry with atmospheric pressure chemical ionization"
M.I. Cervera, T. Portolés, F.J. López,  J. Beltrán, F. Hernández
Analytical and Bioanalytical Chemistry, 406, 6843-6855 (2014)

“Comprehensive analytical strategies based on high-resolution time-of-flight mass spectrometry to identify new psychoactive substances”
M. Ibáñez, J.V. Sancho, L. Bijlsma, A. van Nuijs, A. Covaci, F. Hernández
Trends in Analytical Chemistry, 57, 107-117(2014)

“Screening of pesticides and polycyclic aromatic hydrocarbons in feeds and fish tissues by gas chromatography coupled to high resolution mass spectrometry using atmospheric pressure chemical ionization”
J. Nácher-Mestre, R. Serrano, T. Portolés, M.H.G. Berntssen, J. Pérez-Sánchez, F. Hernández
Journal of Agricultural and Food Chemistry, 62, 2165–2174 (2014)

“Quadrupole-time-of-flight mass spectrometry screening for synthetic cannabinoids in herbal blends”
M. Ibáñez, L.Bijlsma, A. L.N. van Nuijs, J. V. Sancho, G. Haro, A. Covaci, F. Hernández
Journal Mass Spectrometry, 48, 685-694 (2013)

“Qualitative screening of undesirable compounds from feeds to fish by liquid chromatography coupled to mass spectrometry”
J. Nácher-Mestre, M. Ibáñez, R. Serrano, J. Pérez-Sánchez, F. Hernández
Journal of Agricultural and Food Chemistry, 61, 2077-2087 (2013)

“Qualitative validation of a liquid chromatography-quadrupole-time of flight mass spectrometry screening method for organic pollutants in waters”
R. Díaz, M. Ibáñez, J.V. Sancho, F. Hernández
Journal of Chromatography A, 1276, 47-57 (2013)

“Combined use of liquid chromatography triple quadrupole mass spectrometry and liquid chromatography quadrupole time-of-flight mass spectrometry in systematic screening of pesticides and other contaminants in water samples”
A. Masiá, M. Ibáñez, C. Blasco, J.V. Sancho, Y. Picó, F. Hernández
Analytica Chimica Acta 761, 117-127 (2013)

“Characterization of the organic contamination patern of a hyper-saline ecosystem by rapid screening using gas chromatography coupled to high-resolution time-of-flight mass spectrometry”
R. Serrano, T. Portolés, M.A. Blanes, F. Hernández, J.C. Navarro, I. Varó, F. Amat
Science of the Total Environment 433, 161-168 (2012)

“The power of hyphenated chromatography/time of flight mass spectrometry in Public Health laboratories
M. Ibáñez, T. Portolés, A. Rubies, E. Muñoz, L. Pineda, E. Serrahima, J.V. Sancho, F. Centrich, F. Hernández
Journal of Agricultural and Food Chemistry, 60, 5311-5323 (2012)

“Current use of high resolution mass spectrometry in the environmental sciences”
F. Hernández, J.V. Sancho, M. Ibáñez, E. Abad, T. Portoles, L. Mattioli
Analytical and Bioanalytical Chemistry, 403, 1251-1264 (2012)

“Target and non-target screening strategies for organic contaminants, residues and illicit substances in food, environmental and human biological samples by ultra-high performance liquid chromatography-quadrupole time-of-flight mass spectrometry"
R. Díaz, M. Ibáñez, J.V. Sancho, F. Hernández
Analytical Methods UK, 4, 196-209 (2012)

“Use of time-of-flight mass spectrometry for large screening of organic pollutants in surface waters and soils from a rice production area in Colombia”
F. Hernández , T. Portolés, M. Ibáñez, M.C. Bustos-López, R. Díaz, A.M. Botero-Coy, C.L. Fuentes, G. Peñuela
Science of the Total Environment,439, 249-259 (2012)

"Building an empirical mass spectra library for screening of organic pollutants by ultra-high-pressure liquid chromatography/hybrid quadrupole time-of-flight mass spectrometry"
R. Díaz, M. Ibáñez, J. V. Sancho, F.Hernández
Rapid Communications in Mass Spectrometry, 25: 355-369 (2011)

"Rapid wide-scope screening of drugs of abuse, prescription drugs with potential for abuse and their metabolites in influent and effluent urban wastewater by ultrahigh pressure liquid chromatography¬quadrupole-time-of-flight-mass spectrometry"
F. Hernández, L. Bijlsma, J. V. Sancho, R. Díaz, M. Ibáñez
Analytica Chimica Acta, 684: 96-106 (2011)

"Development and validation of a rapid and wide-scope qualitative screening method for detection and identification of organic pollutants in natural water and wastewater by gas chromatography time-of-flight mass spectrometry"
T.Portolés, E. Pitarch, F.J. López, F.Hernández
Journal of Chromatography A, 1218: 303-315 (2011)

"Gas chromatography coupled to high-resolution time-of-flight mass spectrometry to analyze trace-level organic compounds in the environment, food safety and toxicology"
F. Hernández, T. Portolés, E. Pitarch, F.J. López
Trends in Analytical Chemistry, 30 (2): 388-400 (2011)

"Use of soft and hard ionization techniques for elucidation of unknown compounds by gas chromatography/time-of-flight mass spectrometry"
T. Portolés, E. Pitarch, F.J. López, F. Hernández, W. M. A. Niessen
Rapid Communications in Mass Spectrometry 25: 1589-1599 (2011)

"Investigation of organophosphate esters in fresh water, salt and brine samples by GC-TOF MS"
J. Nácher, R.Serrano, T.Portolés, F. Hernández
Analytical Methods, 3: 1779-1785 (2011)

"Non-target screening of organic contaminants in marine salts by gas chromatography coupled to high-resolution time-of-flight mass spectrometry"
R. Serrano, J. Nácher-Mestre, T. Portolés, F. Amat, F. Hernández
Talanta, 85: 877-884 (2011)

"Retrospective LC-QTOF MS analysis searching for pharmaceutical metabolites in urban wastewater"
F.Hernández, M. Ibáñez, E. Gracia-Lor, J.V. Sancho
Journal of Separation Science 34, 3517-3526 (2011)

"Analytical strategy based on the use of liquid chromatography and gas chromatography with triple-quadrupole and time-of-flight MS analyzers for investigating organic contaminants in wastewater"
E. Pitarch, T. Portolés, J. M. Marín, M. Ibáñez, F. Albarrán, F. Hernández
Analytical and Bioanalytical Chemistry, 397: 2763-2776 (2010)

 

Informació proporcionada per: Institut Universitari de Plaguicides i Aigües