JP2004317509A5 - - Google Patents

Claims (34)

Obtaining mass spectral data using a mass spectrometer;
Measuring the mass / charge number of the n ions found in the mass spectral data;
Calculating individual error bars for the measured mass / charge number of each of the n types of ions,
The probability or reliability that the true / accurate / actual / acceptable mass / charge number of the ionic species is within the calculated individual error bars is equal to or greater than x%. And x ≧ 50 mass spectrometry method.   n is (i) 1, (ii) 2-5, (iii) 5-10, (iv) 10-15, (v) 15-20, (vi) 20-25, (vii) 25-30, (Viii) 30-35, (ix) 35-40, (x) 40-45, (xi) 45-50, (xii) ≧ 50, (xiii) ≧ 60, (xiv) ≧ 70, (xv) ≧ The method of claim 1, wherein the method is within a range selected from the group consisting of 80, (xvi) ≧ 90 and (xvii) ≧ 100.   x is 50 to 55, 55 to 60, 60 to 65, 65 to 70, 70 to 75, 75 to 80, 80 to 85, 85 to 90, 90 to 91, 91 to 92, 92 to 93, 93 to 94. , 94-95, 95-96, 96-97, 97-98, 98-99, 99-99.5, 99.5-99.95, 99.95-99.99 and 99.99-100. The method according to claim 1 or 2, which is within a range selected from the group.   The method according to claim 1, further comprising recording the mass / charge number of at least a part of the n kinds of ions together with individual error bars calculated for each mass / charge number.   A method according to any preceding claim, wherein the step of calculating individual error bars comprises estimating systematic errors in the measurement of the mass / charge number of the ions.   A method according to any preceding claim, wherein calculating the individual error bars comprises estimating the accuracy of a mathematical model used in mass calibration.   A method according to any preceding claim, wherein the step of calculating individual error bars comprises estimating an error due to mass calibration.   A method according to any preceding claim, wherein the step of calculating individual error bars comprises estimating an error due to the use of one or more internal standards or calibrators.   The method according to any of the preceding claims, wherein calculating the individual error bars comprises estimating the stability or instability of the mass spectrometer after mass calibration.   The method according to any of the preceding claims, wherein the step of calculating individual error bars comprises estimating the effects of disturbances in the mass spectrometer after mass calibration.   The method according to any of the preceding claims, wherein the step of calculating individual error bars comprises estimating the effect of temperature changes in the mass spectrometer after mass calibration.   A method according to any preceding claim, wherein the step of calculating individual error bars comprises estimating the effects of interference changes after mass calibration.   The method according to any of the preceding claims, wherein the step of calculating individual error bars comprises estimating an elapsed time since the mass spectrometer was last calibrated.   A method according to any preceding claim, wherein the step of calculating individual error bars comprises estimating the effects of thermal expansion of one or more parts of the mass spectrometer after mass calibration.   A method according to any preceding claim, wherein the step of calculating individual error bars comprises estimating errors due to space charge repulsion in the mass spectrometer.   A method according to any preceding claim, wherein the step of calculating individual error bars comprises estimating an error recorded during mass calibration.   The method according to any of the preceding claims, wherein the step of calculating individual error bars comprises estimating a statistical error or a chance error in the measurement of the mass / charge number of the ions.   The method according to any of the preceding claims, wherein calculating the individual error bars comprises estimating the detection time uncertainty or standard deviation of one or more ion species.   The method according to any of the preceding claims, wherein the step of calculating individual error bars comprises estimating uncertainty or standard deviation of the detection frequency of one or more ion species.   A method according to any preceding claim, wherein the step of calculating individual error bars comprises estimating an error due to ion detection statistics.   A method according to any preceding claim, wherein the step of calculating individual error bars comprises estimating errors due to insufficient sampling.   The step of calculating individual error bars is a record that one or more ion species in the mass spectral data suffers from failure or is sufficiently corrupted that the calculated individual error bars of the ions are not recorded. A method according to any preceding claim comprising estimating an error in an exclusion situation.   The process of calculating individual error bars affects the ability of background ions or interference ions having substantially the same mass / charge number as the analyte ions to resolve analyte ions from the background ions or interference ions. A method according to any of the preceding claims comprising estimating an error due to mass interference.   A method according to any preceding claim, wherein the step of calculating individual error bars comprises estimating errors due to detector saturation.   A method according to any preceding claim, wherein the step of calculating the individual error bars comprises estimating an error due to the response of the ion detector.   A method according to any preceding claim, wherein the step of calculating individual error bars comprises merging a plurality of estimates of different errors.   It is further known to have a mass / charge number within a range related to the measured mass / charge number of one or more ionic species and the individual error bars calculated for the measured mass / charge number. A method according to any preceding claim, comprising the step of searching a database to look for one or more ion species.   The database includes biopolymers, proteins, peptides, polypeptides, oligonucleotides, oligonucleosides, amino acids, carbohydrates, sugars, lipids, fatty acids, vitamins, hormones, DNA parts or fragments, cDNA parts or fragments, RNA parts or Fragment, mRNA part or fragment, tRNA part or fragment, polyclonal antibody, monoclonal antibody, ribonucleic acid, enzyme, metabolite, polysaccharide, phospholytic peptide, phospholytic protein, glycopeptide, glycoprotein or steroid 28. The method of claim 27, comprising details of:   28. The method of claim 27, wherein the database includes details of electron impact mass spectra of compounds.   A method according to any preceding claim, further comprising calculating an elemental composition having a mass / charge number in a range within the calculated error bar of the measured mass / charge number of one or more ionic species. .   31. The method of claim 30, wherein the elemental composition is calculated using a known mass or mass / charge number of an atom or group of atoms and / or their isotopes. Further, the step of limiting the mass / charge number of the one or more objects of interest and whether the mass / charge number of the one or more objects of interest falls within the error bars of at least some of the different ions. And prior to the step comprising examining at least a portion of the measured mass / charge number and at least a portion of the calculated individual error bar of at least a portion of the heterogeneous ions found in the mass spectral data to know. The method in any one of. Further, limiting the mass / charge number of the one or more objects of interest;
In order to know whether the one or more mass / charge numbers of interest falls within the error bars of at least some of the heterogeneous ions found from the plurality of mass spectra. Examining the measured mass / charge number and the calculated individual error bars of the heterogeneous ions found from the plurality of mass spectra obtained. Including a mass spectrometer and a processing system,
The processing system obtains mass spectral data, measures the mass / charge number of the n ions recognized in the mass spectral data, and for each mass / charge number of the measured n ions, It is configured to calculate individual error bars,
The probability or reliability that the true / accurate / actual / acceptable mass / charge number of the ionic species is within the calculated individual error bars is equal to or greater than x%. X = 50 mass spectrometer.