Abstract: The present invention provides a method for the determination of the monoisotopic mass of a macromolecule from a mass Mmono spectrometry spectrum of said macromolecule based on the experimentally determined most abundant mass, with accuracy in the low parts-per-million (ppm) range. The method uses a simple, double-linear model for predicting the monoisotopic mass based on the experimentally determined most abundant mass, comprising the steps of (a) deriving the most abundant mass MMostAb from the spectrum; and (b) calculating the monoisotopic mass MMono from the most abundant mass MMostAb, using MMono=a+?MMOSTAB+?; wherein ? is a scalar slope obtainable by fitting the slope of monoisotopic mass versus most abundant mass for a plurality of macromolecules from a macromolecule database; and ? is a scalar residue of the form ?=?int+sfrac, ?int being an integer, and ?frac being a sawtooth function of MMostAb.

Abstract: A method is for the simultaneous identification of one or more chemical compounds contained in a sample, from an analytical measurement of a pool of two or more of the samples. A measured intensity of a first and second signal is representative of an abundance of respectively the first and second chemical compound in the first sample, and a measured intensity of a third and fourth second signal is representative of an abundance of respectively a third and fourth chemical compound in the second sample. The first and third, and the second and fourth compound may be the same or different. The signal intensities are organized in a matrix aij of m columns and n rows, in which n is ?2 and corresponds to the number of chemical compounds in the pool, and m?2 and corresponds to the number of samples in the pool.

Abstract: The present invention provides a method for the determination of the monoisotopic mass of a macromolecule from a mass Mmonospectrometry spectrum of said macromolecule based on the experimentally determined most abundant mass, with accuracy in the low parts-per-million (ppm) range. The method uses a simple, double-linear model for predicting the monoisotopic mass based on the experimentally determined most abundant mass, comprising the steps of (a) deriving the most abundant mass MMostAb from the spectrum; and (b) calculating the monoisotopic mass MMono from the most abundant mass MMostAb, using MMono=a+?MMOSTAB+?; wherein ? is a scalar slope obtainable by fitting the slope of monoisotopic mass versus most abundant mass for a plurality of macromolecules from a macromolecule database; and ? is a scalar residue of the form ?=?int+sfrac, ?int being an integer, and ?frac being a sawtooth function of MMostAb.

Abstract: Provided herein are methods for determining the presence of a mutant of a target wild type polynucleotide in a sample solution, comprising contacting and hybridizing the sample solution with the first and second probe of a well-chosen probe pair, and comparing the measured hybridisation intensities. Particularly, the probe pair is designed such that a first probe is specific for the mutant polynucleotide and the second probe is fully complementary to the wild type polynucleotide except for one or more nucleotides (different from the nucleotide differing between mutant and wild type polynucleotides).

Abstract: Methods and tools for determining the structure of biomacromolecules such as proteins in a sample using mass spectrometry. More particularly the methods allow determining the presence of a biomacromolecule of an organism in a sample by comparing an observed mass spectrum of the sample with a theoretical fragment ion spectrum comprising theoretical fragment ion masses.

Abstract: A method for determining in a sample solution the presence of a target nucleic acid of interest, where the target nucleic acid of interest differs from one or more other target nucleic acids by only one or two nucleotides. The method comprises providing a first plurality of different probes and a second plurality of different probes, performing hybridization, where the hybridization includes contacting the sample solution with each probe of the first and second plurality of probes, and detecting a hybridization signal for each probe with the sample solution, determining the hybridization free energy for the hybridization between each probe of the first and second plurality of probes and the target nucleic acid of interest, and determining the presence of the target nucleic acid of interest based on the relationship between the hybridization signals detected for the plurality of probes.

Abstract: Provided herein are methods for determining the presence of a mutant of target polynucleotides in a sample solution by contacting the sample solution and a reference solution containing the target nucleotide with identical probe sets and then comparing the hybridization intensities of corresponding probes of the probe sets. The probes provide a varying complementarity to the target sequence so that a range of hybridization intensities for the hybridization between the target polynucleotide and the probes is covered.

Abstract: Provided herein are methods for analyzing hybridization between a target polynucleotide in a sample solution and probes bound to a surface, such as probes of a microarray. The methods involve contacting said sample solution to at least two probe sets, which are characterized in that the probes within each probe set have a hybridization sequence of a fixed length. Probes of different probe sets have hybridization sequences of different lengths. A comparison between the data obtained for the different probe sets allows for increasing the dynamic range of hybridization methods.

Abstract: A method is for the simultaneous identification of one or more chemical compounds contained in a sample, from an analytical measurement of a pool of two or more of the samples. A measured intensity of a first and second signal is representative of an abundance of respectively the first and second chemical compound in the first sample, and a measured intensity of a third and fourth second signal is representative of an abundance of respectively a third and fourth chemical compound in the second sample. The first and third, and the second and fourth compound may be the same or different. The signal intensities are organized in a matrix aij of m columns and n rows, in which n is ?2 and corresponds to the number of chemical compounds in the pool, and m?2 and corresponds to the number of samples in the pool.

Abstract: A method is described for the analysis of hybridisation between a target in solution and a probe bound at a surface. The method comprises receiving detection intensity results for hybridisation of the target with a plurality of different probes, the probes being selected so that a range of hybridisation detection intensity results for the hybridisation between the target and the probe is covered. The method further comprises analysing the detection intensity results as function of the hybridisation free energy. According to embodiments of the present invention, the receiving and/or analysing takes into consideration a thermodynamic non-equilibrium state for the target-probe bounding state.

Abstract: The present invention is related to a method for determining the sensitizing potential of a chemical (test) compound, comprising the steps of: (a) Providing a suitable cell culture of a specific cell type and providing a test sample and a control sample thereof, said test sample and said control sample being identical, (b) Exposing said test sample to a chemical compound in a solvent and exposing said control sample to said solvent for a predetermined period of time, (c) Determining for the test sample and the control sample gene expressions xi for a subset of i=1 to n genes selected from the group of genes corresponding to SEQ ID NOs 1 to 153, (d) For this subset of n genes looking up in a database the gene expressions xi for a set of control and test samples, the test samples being exposed for said predetermined period of time to a set of chemical sensitizing model compounds comprising both sensitizers and non-sensitizers, (e) Using the gene expressions of the said test sample and the said control sample

Abstract: A method is described for the analysis of hybridisation between a target in solution and a probe bound at a surface. The method comprises receiving detection intensity results for hybridisation of the target with a plurality of different probes, the probes being selected so that a range of hybridisation detection intensity results for the hybridisation between the target and the probe is covered. The method further comprises analysing the detection intensity results as function of the hybridisation free energy. According to embodiments of the present invention, the receiving and/or analysing takes into consideration a thermodynamic non-equilibrium state for the target-probe bounding state.

Abstract: The present invention is related to a method for determining the sensitizing potential of a chemical (test) compound, comprising the steps of: (a) Providing a suitable cell culture of a specific cell type and providing a test sample and a control sample thereof, said test sample and said control sample being identical, (b) Exposing said test sample to a chemical compound in a solvent and exposing said control sample to said solvent for a predetermined period of time, (c) Determining for the test sample and the control sample gene expressions xi for a subset of i=1 to n genes selected from the group of genes corresponding to SEQ ID NOs 1 to 153, (d) For this subset of n genes looking up in a database the gene expressions xi for a set of control and test samples, the test samples being exposed for said predetermined period of time to a set of chemical sensitizing model compounds comprising both sensitizers and non-sensitizers, (e) Using the gene expressions of the said test sample and the said control sample