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 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 current invention concerns a method for identifying the elemental composition of and/or quantifying the presence of mono-isotopic elements in a molecule in a sample by computing a solution of a system of linear equations ??Ei?n?=Fi, whereby the set of numbers Fi comprises said set of relative peak heights from the aggregated isotopic distribution and the coefficients Ei? of said linear system comprise powers and/or power sums of roots r?,i?. The present invention also provides a method for analyzing at least part of an isotopic distribution of a sample, comprising obtaining data comprising at least one probability qj with which a j'th aggregated isotopic variant of said molecule with mass number Aj occurs within said aggregated isotopic distribution; and computing a probability qi with which an i'th aggregated isotopic variant occurs within said aggregated isotopic distribution, by taking a linear combination of said at least one probability qj.