For each atomic formula, the tool computes the corresponding theoretical isotopic masses and relative abundance. This is for low precision data, i.e. masses and abundances are averaged.
Calculator for high precision isotopic ratio distributionFor each molecule formula, the tool computes high precision isotopic masses and abundance, down to signals with intensity 0.1% of the highest.Atomic formula generator (mass to formula finder)Given one mass and a tolerance, a list of atoms and maximum occurrences for each of them, compute the list of atomic formulae that fulfills these conditions.
Mass based Pubchem (toxicology) content search toolGiven one mass and a tolerance, search into the toxicology subset of the NCBI Pubchem database all the molecules matching with the specified range. Pubchem CID are returned, with hyperlink to the corresponding database entries.
SmileMS has been presented at various conferences: click on the links below to see a PDF of the poster.
SFTA 2011 Identification par recherche en bibliothèque avec des données LC-MSMS avec SmileMS: relevance en criblage spécifique et en création de bibliothèque Authors: Pierre-Alain Binz1,2, D. K. Wissenbach3, Annette Jordan4, Marc Augsburger4,5,Bernard Favrat3, A. A. Weber3, Hans H. Maurer3, Roman Mylonas2, Nicolas Budin2 , Alexandre Masselot2 1 Geneva Bioinformatics (GeneBio) SA, Geneva, Switzerland; 2 Swiss Institute of Bioinformatics, Geneva, Switzerland; 3 Department of Experimental and Clinical Toxicology, Saarland University, Homburg/Saar, Germany; 4 University Centre of Legal Medicine, Lausanne, Switzerland; 5 Swiss Centre for Human Applied Toxicology, Geneva, Switzerland
Society of Forensic Toxicologist (SOFT) Conference 2010
LC-MS/MS Screening via Spectra Library Search in a Large Scale Forensic Toxicology Study
Authors: Pierre-Alain Binz1,2, Annette Jordan3, Roman Mylonas2, Yann Mauron2, Bernard Favrat3, Marc Augsburger3,4, Alexandre Masselot1,2, Nicolas Budin2 1 SIB Swiss Institute of Bioinformatics; 2 Geneva Bioinformatics (GeneBio) SA; 3 University Centre of Legal Medicine; 4 Swiss Center for Human Applied Toxicology, Geneva, Switzerland
TIAFT 2010 Optimizing library search performances for LC-MSMS: SmileMS to cope with spectral variability and instrumentation heterogeneity
Authors: Pierre-Alain Binz1,2, Roman Mylonas1, Yann Mauron1, Annette Jordan3, Bernard Favrat3, Marc Augsburger3,4, Alexandre Masselot1,2, Nicolas Budin1 1 Geneva Bioinformatics (GeneBio) SA, Geneva, Switzerland; 2 SIB Swiss Institute of Bioinformatics, Geneva, Switzerland; 3 University Centre of Legal Medicine, Geneva and Lausanne, Switzerland; 4 Swiss Centre for Human Applied Toxicology, Geneva, Switzerland
TIAFT 2010 Development of an automated MS-based screening procedure for clinical and forensic toxicology with a 3D ion trap
Authors: Jürgen Kempf1, Anna Sandhaas1, Susanne Vogt1, Wolfgang Weinmann2, Birgit Schneider3, Petra Decker3, Sebastian Götz3, Carsten Baessmann3 1 Institute of Forensic Medicine, Forensic Toxicology, University Medical Center Freiburg, Germany; 2 Forensic Chemistry and Toxicology, Institute of Forensic Medicine, University of Bern, Switzerland; 3 Bruker Daltonik GmbH, Bremen, Germany
ICADTS 2010 Driving under drugs in Switzerland: A descriptive cross-sectional study
Anna Latino-Jagusiewicz1, Dr Marc Ausberger1, Paul Vaucher2, Prof Patrice Mangin1, Prof Jacques Cornuz3, Nicolas Donzé4, Dr Bernard Favrat1 1 University Centre of Legal Medicine, Lausanne-Geneva, University of Lausanne, Switzerland;2 Unit of Traffic Medicine and Psychology, University Centre of Legal Medicine, Lausanne-Geneva, University of Geneva, Switzerland;3 Department of Ambulatory Care and Community Medicine, University of Lausanne, Switzerland; 4 Central Institute, Valais Hospital, Switzerland
ASMS 2010 LC-MSMS library search approach for toxicological screening: On the comparison of the use of two different MS instruments for routine analyses
Authors: Pierre-Alain Binz1,2, Marc Fathi3,4, Véronique Viette5, Abderrahim Karmime3, Denis F. Hochstrasser3,4, Yann Mauron1, Roman Mylonas1, Alexandre Masselot1,2, Nicolas Budin1 1 Geneva Bioinformatics (GeneBio) SA, Geneva, Switzerland; 2 Swiss Institute of Bioinformatics, Geneva, Switzerland; 3 Department of Genetics and Laboratory Medicine, Service of Laboratory Medicine, Toxicology Laboratory, Geneva University Hospital, Geneva, Switzerland; 4 Swiss Center for Human Applied Toxicology, Geneva, Switzerland; 5 ADMed Fondation, La Chaux-de-Fonds, Switzerland
ASMS 2010 Optimizing Speed and Quality in Acute Clinical Toxicology Using a Push-Button LC-MSMS
Authors: Christoph Gebhardt1, Birgit Schneider1, Petra Decker1, Sebastian Goetz1, Jens Vagts1, Carsten Baessmann1, Alexandre Masselot2, Olivier Philippe2, Nicolas Budin2, Pierre-Alain Binz2,3, Yann Mauron3, Roman Mylonas3, Marc Fathi6, Véronique Viette4,6, Denis F. Hochstrasser5,6 1 Bruker Daltonics, Bermen, Germanz; 2 Geneva Bioinformatics (GeneBio) SA, Geneva, Switzerland; 3 Swiss Institute of Bioinformatics, Geneva, Switzerland; 4 ADMed Fondation, La Chaux-de-Fonds, Switzerland; 5 School of Pharmaceutical Sciences, Universitz of Geneva, University of Lausanne, Geneva, Switzerland; 6 Department of Genetics and Laboratory Medicine, Service of Laboratory Medicine, Toxicology Laboratory, Geneva University Hospital, Geneva, Switzerland
IMSC 2009 A New Approach for Acute Clinical Toxicology Based on Ion Trap LC/MSMS Library Search
Authors: Roman Mylonas1, Yann Mauron1, Alexandre Masselot2, Olivier Philippe2, Pierre-Alain Binz1,2, Nicolas Budin2, Marc Fathi3, Véronique Viette3,4, Denis F. Hochstrasser3,5, Frederique Lisacek1, Sebastian Goetz7, Jens Vagts7, Carsten Baessmann7 1 Swiss Institute of Bioinformatics, Geneva, Switzerland; 2 Geneva Bioinformatics (GeneBio) SA, Geneva, Switzerland; 3 Department of Genetics and Laboratory Medicine, Service of Laboratory Medicine, Toxicology Laboratory, Geneva University Hospital, Geneva, Switzerland; 4 ADMed Fondation, La Chaux-de-Fonds, Switzerland; 5 School of Pharmaceutical Sciences, University of Geneva, University of Lausanne, Geneva, Switzerland; 6 Swiss Centre of Applied Human Toxicology CMU, Geneva, Switzerland; 7 Bruker Daltonics, Bremen, Germany
TIAFT 2009 SmileMS: A Robust Platform and Library Search Algorithm for the Large-Scale Identification of Small Molecules, using LC-MSMS
Authors: Yann Mauron1; Roman Mylonas1; Alexandre Masselot2; Pierre-Alain Binz1,2,3; Hicham Kharbouche4; Marc Augsburger3,4; Frederique Lisacek1 1 Swiss Institute of Bioinformatics, Geneva, Switzerland; 2 Geneva Bioinformatics (GeneBio) SA, Geneva, Switzerland; 3 Swiss Center for Applied Human Toxicology, Geneva, Switzerland; 4 Forensic Chemistry and Toxicology Laboratory, Institute of Legal Medicine, University of Lausanne, Switzerland
ASMS 2009 A New Robust Library Search Algorithm for LC-MSMS of Small Molecules and its Spectral Library Sharing Mechanism
Authors: Yann Mauron1; Roman Mylonas1; Alexandre Masselot2; Pierre-Alain Binz1,2; Marc Fathi3; Véronique Viette4; Denis F Hochstrasser3,5; Frederique Lisacek1 1 Swiss Institute of Bioinformatics, Geneva, Switzerland; 2 Geneva Bioinformatics (GeneBio), Geneva, Switzerland; 3 Geneva University Hospitals, Geneva, Switzerland; 4 ADMed Fundation, La Chaux-de-Fonds, Switzerland; 5 Swiss Center for Applied Human Toxicology, Geneva, Switzerland
Swiss MedLab 2008 SmileMS, A New Mass Spectrometry Software for Small Molecules Identification
Authors: Yann Mauron1,4, Roman Mylonas1,4, Alexandre Masselot2, Pierre-Alain Binz1,2, Denis F. Hochstrasser3,4, Frederique Lisacek1,4 1 Proteome Informatics Group, Swiss Institute of Bioinformatics, Geneva, Switzerland, 2 Geneva Bioinformatics (GeneBio) SA, Geneva, Switzerland, 3 Laboratory Medicine Service, University Hospitals of Geneva, Geneva, Switzerland, 4 Geneva University, Geneva, Switzerland
Analytical and Bioanalytical Chemistry, Received: 4 March 2011 / Revised: 11 April 2011 / Accepted: 15 April 2011
Dirk K. Wissenbach, Markus R. Meyer, Daniela Remane, Anika A. Philipp, Armin A. Weber and Hans H. Maurer Department of Experimental and Clinical Toxicology, Institute of Experimental and Clinical Pharmacology and Toxicology, Saarland University, Homburg, Saar, Germany
DOI: 10.1007/s00216-011-5032-1
Analytical and Bioanalytical Chemistry, Received: 15 September 2010 / Revised: 21 October 2010 / Accepted: 26 October 2010
Dirk K. Wissenbach, Markus R. Meyer, Daniela Remane, Armin A. Weber and Hans H. Maurer Department of Experimental and Clinical Toxicology, Institute of Experimental and Clinical Pharmacology and Toxicology, Saarland University, Homburg, Saar, Germany
DOI:10.1007/s00216-010-4398-9
Clinical Biochemistry, 2010 Aug 10; Article in Press
Viette V, Guillarme D, Mylonas R, Mauron Y, Fathi M, Rudaz S, Hochstrasser D, Veuthey JL Department of Genetics and Laboratory Medicine, Service of Laboratory Medicine, Toxicology Laboratory, Geneva University Hospital, Geneva 14, Switzerland; Swiss Institute of Bioinformatics (SIB), Geneva, Switzerland; ADMed Laboratoires, La Chaux-de-Fonds, Switzerland; Swiss Center of Applied Human Toxicology, University of Geneva, Geneva, Switzerland DOI:10.1016/j.clinbiochem.2010.07.021 A multi-target screening analysis in human plasma using fast liquid chromatography-hybrid tandem mass spectrometry (Part II)
Clinical Biochemistry, 2010 Aug 10; Article in Press
Viette V, Guillarme D, Mylonas R, Mauron Y, Fathi M, Rudaz S, Hochstrasser D, Veuthey JL Department of Genetics and Laboratory Medicine, Service of Laboratory Medicine, Toxicology Laboratory, Geneva University Hospital, Geneva 14, Switzerland; Swiss Institute of Bioinformatics (SIB), Geneva, Switzerland; ADMed Laboratoires, La Chaux-de-Fonds, Switzerland; Swiss Center of Applied Human Toxicology, University of Geneva, Geneva, Switzerland DOI:10.1016/j.clinbiochem.2010.07.021
Roman Mylonas, Yann Mauron, Alexandre Masselot, Pierre-Alain Binz, Nicolas Budin, Marc Fathi, Véronique Viette, Denis F Hochstrasser and Frederique Lisacek Swiss Institute of Bioinformatics (SIB), Geneva Bioinformatics (GeneBio) SA, Geneva University Hospitals, ADMed Fundation, and Swiss Center for Applied Human Toxicology
DOI: 10.1021/ac900954d
SmileMS successfully meets diverse user requirements:
Prof. Dr. Dr. h.c. Hans Maurer
Creation of LC-MSMS library of drugs and metabolites
Unknown screening
Metabolite identification
"We are pleased with the results. SmileMS shows good performances for targeted and untargeted identification. We are therefore able to use SmileMS for library-based LC-MS screening.” More ...
Prof Dr. Dr. h.c. H. Maurer, Department of Experimental and Clinical Toxicology,
Saarland University, Germany
Prof. Denis Hochstrasser
Routine screening in Emergency Department
Use of different LC-MSMS instruments
"There was a strong need for a more robust approach to small molecule identification at toxic and therapeutic levels and with the algorithm developed by GeneBio we have now successfully implemented an efficient solution for routine analysis using LC-MS-MS. Thanks to SmileMS, medical doctors can provide patients with diagnosis or therapy quickly and with high confidence." More ...
Professor Denis Hochstrasser, Head of the Department of Genetic and Laboratory Medicine,
Geneva University Hospitals, Switzerland
Dr. Marc Fathi
Routine screening in Emergency Department
Use of different LC-MSMS instruments
"The great advantage over vendor-specific solutions is that you can use one piece of software for data interpretation which can handle experimental spectra from different instruments and libraries from different sources including our own library, as well as generate a report in a single format." More ...
Dr. Marc Fathi, Toxicology Laboratory,
Geneva University Hospitals, Switzerland
Dr. Marc Augsburger
Unknown screening in large-scale saliva study
"SmileMS performs admirably in our study in conjunction with the AB SCIEX mass spectrometer. Further fine-tuning of SmileMS in relation to our research and our routine analysis will positively benefit users in the domain of forensic toxicology; we look forward to working with GeneBio on this large scale project going forward." More ...
Dr. Marc Augsburger, Operational Manager, Forensic Toxicology Center, Centre Universitaire roman de Médicine Légale (CURML-UTCF), Switzerland
Dr. Thomas Grobosch
Creation of accurate mass MSMS library of drugs
Metabolite identification in routine screening
Use of high and low resolution LC-MSMS instruments
“SmileMS is perfect for screening the data generated on the XLC-QqTOF system. With its sophisticated and intelligent data analysis and management, the software generates a comprehensive report of the compounds which it has identified.”
Dr. T. Grobosch, Institute of Toxicology,
Clinical Toxicology and Poison Information Centre Berlin, BBGes, Germany
