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Mass Spectrometry Laboratory

Mass spectrometry is one of the fastest growing analytical methods. The mass spectrometry laboratory is focusing on the development of analytical methods using modern instrumentation.

  • Development of new application
  • Standard MS measurements using EI, CI, ESI, APLI, APPI and APCI
  • Accurate mass measurements
  • Interpretation of data
  • Coupling of separation techniques to MS
  • Teaching
  • Research
  • Software for analytical purpose

Wolfgang Schrader

Priv. Doz. Dr. Wolfgang Schrader

2009
Umhabilitation University Duisburg-Essen
2007
Habilitation University Münster
since 2000
MPI für Kohlenforschung, heading the Mass Spectrometry Group
1996-1999
ISAS Berlin
1995
Dr. rer. nat. University Dortmund / Institut für Spektrochemie und angewandte Spektroskopie (ISAS) Dortmund (H. M. Bolt / M. Linscheid);
1964
Born in Witten
Selected Publications

"Direct Coupling of normal-phase high-performance liquid chromatography to atmospheric pressure laser ionization Fourier transform ion cyclotron resonance mass spectrometry for the characterization of crude oil", S. Lababidi, S.K. Panda, J.T. Andersson, W. Schrader, Anal. Chem. (2013) 85, 9478-9485.

"Impact of different ionization methods on the molecular assignments of asphaltenes by FT-ICR MS", A. Gaspar, E. Zellermann, S. Lababidi, J. Reece, W. Schrader, Anal. Chem. (2012) 84, 5257-5267.

"Characterization of supercomplex crude oil mixtures: What is really in there?", S.K. Panda, J.T. Andersson, W. Schrader, Angew. Chemie Int. Ed. (2009) 48, 1788-1791.

"Mass spectrometric characterization of key intermediates in a complex organocatalytic cascade reactions ", W. Schrader, P. Handayani, J. Zhou, B. List, Angew. Chemie Int. Ed. (2009) 48, 1463-1466.

"Mass-spectrometric analysis of complex volatile and non-volatile crude oil components: a challenge"; S.K. Panda, J.T. Andersson, W. Schrader, Anal. Bioanal. Chem. (2007) 389, 1329-1339.

"A detailed study on the use of electrospray mass spectrometry to investigate nucleation effects of highly concentrated silicate solutions", S.A. Pelster, F. Schüth, W. Schrader, Anal. Chem. (2007) 79, 6005-6012.

"Mass spectrometric determination of DNA adducts from a reaction with terpenoids", W. Schrader, S. Döring, W. Joppek, Angew. Chemie Int. Ed. (2004) 43, 6657-6660; Angew. Chemie, (2004) 116, 6826-6829.

 

Research Topics

Analytical Instrumentation

Analytical Instrumentation

Mass spectrometry is a very innovative analytical method, and provides analytical information about a broad spectrum of different compounds. The major research focus is on the investigation of complex reactions, where not only one or two compounds reacting. Reactions that have 10, 20 or even more than 100 different chemical compounds present can’t easily being analyzed. For the investigation of such complex reactions it is necessary to provide custom made methodologies. Therefore, we are developing or adjusting state of the art analytical instrumentation and combine them with mass spectrometry to gain new information about complex problems. Examples are the connection of different kind of chemical reactors with MS, hyphenated methods to mass spectrometry or different ion sources, like atmospheric pressure laser ionization (APLI).

Development of selective tools for the analysis of heavy crude oil components

Development of selective tools for the analysis of heavy crude oil components

Energy research will be a key research area for at least the next 10-15 years and analytical chemistry will play an important role in the production of improved energy resources. Unfortunately, sustainable assets are not yet available, meaning that the society will still depend on fossil fuels. Here, crude oil from unconventional resources, such as oil sands and heavy components like asphaltenes, will play a large role as the quantities of the currently used light and sweet crude oils are diminishing and information to upgrade the heavy resources is needed.
Crude oil is the most complex natural mixture available containing more than onehundred thousand different compounds which provides a challenge to any analytical system. To be able to analyze crude oil, accurate and high resolving methods are needed. Ultra-high resolution mass spectrometry (FT-ICR MS) is playing an important role since this is the only method that can resolve such a complex mixture. Sample preparation and sample handling must be understood to provide selectivity for the analysis.

Energy and Mass Spectrometry: Biofuel analysis

Energy and Mass Spectrometry: Biofuel analysis

The development of catalytic methods for the production of biofuels is limited due to the fact that sufficient and efficient analytical methods that allow a thorough characterization for such complex und unconventional resources are not yet available. Problems arise due to the strong diversity of sources used for biofuel production plays an important role. We are developing mass spectrometry-based methods to investigate the catalytic conversion of biomass into biofuels from different sources.

Homogenious nucleation of silicates in solution

Homogenious nucleation of silicates in solution

Silica and silicates are indispensable in many fields of science and technology, such as cement, ceramics, glass, zeolites, or catalysts. Since most of the properties strongly depend on pore dimensions, topology and heteroatom distribution it is crucial to develop tailor made syntheses. The basis therefore is to study the early stages of crystal formation, namely the prenucleation and the nucleation. But these are also the most elusive steps in solid state chemistry, since the size of the occurring species lies between small molecules and the completed crystal. To take a step forward to synthesis custom made products we established electrospray ionization mass spectrometry (ESI MS) as a suitable technique to analyze prenucleating- and nucleating solutions.

Investigation of organocatalyzed reactions

Investigation of organocatalyzed reactions

Organocatalysis is an expanding new field to develop new ways of creating chemical compounds. To develop new reactions and identify new molecules a strong analytical support is necessary. We utilize analytical methods and especially mass spectrometry (MS) to supply mechanistic, kinetic and thermodynamic information, that can help to optimize organocatalytic reactions and reduce side products and waste. The method is fast, sensitive enough to detect small amounts and able to give information about structural elements of a molecule to help structural elucidation of unknowns. Mass spectrometry is used for time-dependent analysis of reactions, allowing even metastable intermediates to be detect and, thus, providing valuable data for optimized synthetic planning.
We try to study and understand the organocatalytic reaction mechanisms using mass spectrometry with different ionization sources and by using MS/MS-methods for the characterization of low concentrated and often short-lived reaction intermediates.

Analysis of DNA modifications

Analysis of DNA modifications

Organocatalysis is an expanding new field to develop new ways of creating chemical compounds. To develop new reactions and identify new molecules a strong analytical support is necessary. We utilize analytical methods and especially mass spectrometry (MS) to supply mechanistic, kinetic and thermodynamic information, that can help to optimize organocatalytic reactions and reduce side products and waste. The method is fast, sensitive enough to detect small amounts and able to give information about structural elements of a molecule to help structural elucidation of unknowns. Mass spectrometry is used for time-dependent analysis of reactions, allowing even metastable intermediates to be detect and, thus, providing valuable data for optimized synthetic planning.
We try to study and understand the organocatalytic reaction mechanisms using mass spectrometry with different ionization sources and by using MS/MS-methods for the characterization of low concentrated and often short-lived reaction intermediates.

Software for mass spectrum analysis

Software for mass spectrum analysis

MassLib provides a comprehensive software tools for the processing and interpretation of mass spectra or series of mass spectra, e.g. from a GC/MS run or from the fractionated evaporation of a mixture of solids. Libraries of reference spectra (e.g. Wiley Registry with more than 230000 reference spectra, or other commercially available collections and in-house libraries) can be searched for

* identical spectra
* similar spectra
* similar neutral loss patterns
* similar structures
* selected structural features

or are accessed via chemical names, molecular weight, formula, etc.. Most of the searches result in hitlists displaying optionally chemical names, structures, or reference spectra with structures.
 

 

Instrumentation

Thermo Scientific 12 T LTQ-FT
Thermo Scientific 12 T LTQ-FT

Thermo Scientific 12 T LTQ-FT

Equipped with ESI, APCI, APPI and nano-ESI sources using an activly shielded 12T Magnet.

Bruker 7T APEX III Fourier Transform Ion Cyclotron Resonance Mass Spectrometer (FTICR-MS)
Bruker 7T APEX III Fourier Transform Ion Cyclotron Resonance Mass Spectrometer (FTICR-MS)

Bruker 7T APEX III Fourier Transform Ion Cyclotron Resonance Mass Spectrometer (FTICR-MS)

Equipped with ESI, MALDI, EI sources using an actively shielded 7T Magnet.

Finnigan MAT 95
Finnigan MAT 95

Finnigan MAT 95

Double focussing sector field MS. Equipped with ESI, FAB, EI, CI sources. Used for accurate mass measurements.

Finnigan SSQ 7000
Finnigan SSQ 7000

Finnigan SSQ 7000

Quadrupole MS. GC/MS System using EI and CI sources.

Bruker ESQUIRE 3000
Bruker ESQUIRE 3000

Bruker ESQUIRE 3000

Ion Trap MS. ESI MS maschine coupled to LC, CZE and on-line reactors.

Finnigan MAT 8200
Finnigan MAT 8200

Finnigan MAT 8200

Double focussing sector field MS. EI with automatic Audevap Probe.

Finnigan MAT 8400
Finnigan MAT 8400

Finnigan MAT 8400

Double focussing sector field MS. EI with automatic Audevap Probe.

Thermo TSQ Quantum Ultra AM
Thermo TSQ Quantum Ultra AM

Thermo TSQ Quantum Ultra AM

Triple quadrupole MS. LC/ESI-MS/MS.

 

Research Reports

 

Staff

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  •  Kishor Acharya

    Acharya, Kishor

    akishoracharya((atsign))gmail.com

  •  Anna Bloom

    Bloom, Anna

  •  Marion Blumenthal

    Blumenthal, Marion

    +49(0)208/306-2235

    blumenthal((atsign))kofo.mpg.de

  •  Daniel Brylla

    Brylla, Daniel

    +49(0)208/306-2242

    brylla((atsign))kofo.mpg.de

  •  Beate Dittrich

    Dittrich, Beate

    +49(0)208/306-2238

    dittrich((atsign))kofo.mpg.de

  •  Maria de los Angeles Fernandez de la Ossa

    Fernandez de la Ossa, Maria de los Angeles

    marianf.ossa((atsign))uah.es

  • Dr. Andras Gaspar

    Dr. Gaspar, Andras

  • Dr. Thierry Ghislain

    Dr. Ghislain, Thierry

    +49(0)208/306-2243

    ghislain((atsign))kofo.mpg.de

  •  Marlon Grosser

    Grosser, Marlon

    +49(0)208/306-2241

    grosser((atsign))kofo.mpg.de

  •  Christopher Grundmann

    Grundmann, Christopher

    +49(0)208/306-2242

    grundmann((atsign))kofo.mpg.de

  •  Werner Joppek

    Joppek, Werner

    +49(0)208/306-2242

    joppek((atsign))kofo.mpg.de

  •  Heinz-Werner Klein

    Klein, Heinz-Werner

    +49(0)208/306-2236

    klein((atsign))kofo.mpg.de

  • Dr. Sami Lababidi

    Dr. Lababidi, Sami

    +49(0)208/306-2272

    lababidi((atsign))kofo.mpg.de

  •  Lilla Molnarne Guricza

    Molnarne Guricza, Lilla

    +49(0)208/306-2242

    guricza((atsign))kofo.mpg.de

  • Dr. Fabiane Nachtigall

    Dr. Nachtigall, Fabiane

  •  Arjun Bahadur Ranabhat

    Ranabhat, Arjun Bahadur

    aranabhat282((atsign))gmail.com

  • Dr. Jennifer Reece

    Dr. Reece, Jennifer

    Jennifer.Reece((atsign))colorado.edu

  •  Manfred Scheppat

    Scheppat, Manfred

    +49(0)208/306-2237

    scheppat((atsign))kofo.mpg.de

  • Priv. Doz. Dr. Wolfgang Schrader

    Priv. Doz. Dr. Schrader, Wolfgang

    +49(0)208/306-2230

    wschrader((atsign))kofo.mpg.de

  •  Jalal Sharabati

    Sharabati, Jalal

  •  Henrik Vervoorts

    Vervoorts, Henrik

  •  Alessandro Vetere

    Vetere, Alessandro

    +49(0)208/306-2242

    vetere((atsign))kofo.mpg.de

  •  Xuxiao Wang

    Wang, Xuxiao

    +49(0)208/306-2243

    wxuxiao((atsign))kofo.mpg.de