A chromatograph mass spectrometer including: an MS.sup.n−1 analysis setter for setting an analysis execution period for performing an MS.sup.n−1 analysis, an execution time for the analysis and a loop time; an analysis period divider for dividing the analysis period into segments according to a change in number or analysis condition of MS.sup.n−1 analyses to be performed within the same time window; an MS.sup.n analysis setter for performing MS.sup.n−1 analysis to obtain mass spectrum data and for scheduling MS.sup.n analysis, an ion corresponding to a peak satisfying a set condition being designated as a precursor ion; an MS.sup.n analysis execution time allotter for allotting, in each segment, a time period for execution of the MS.sup.n analysis, the time period being calculated by subtracting an event execution time from the loop time; and an analysis executer for repeatedly performing MS.sup.n−1 analysis and MS.sup.n analysis in each segment.

The present invention relates to a method for operating a chromatography column comprising (a) providing a first value of a lifetime (first lifetime value) of said chromatography column; (b) performing a chromatographic separation of a sample on said chromatography column; (c) providing a value of a weighted aging factor determined based on at least one aging parameter selected from sample type, sample dilution, and sample volume; and (d) determining a second value of said lifetime (second lifetime value) of said chromatography column based on said first lifetime value and said weighted aging factor. The present invention also relates to further methods, databases, devices, and uses related thereto.

Systems and methods include a computer-implemented method for analyzing petroleum samples. Different boiling curves are received that are calculated for a petroleum sample using different analytical speciation techniques. The boiling curves include: 1) a detailed hydrocarbon analysis (DHA) is used for a speciation of light-end components of the petroleum sample; 2) a comprehensive 2-dimensional (2D) gas chromatography (GCxGC) is used for a speciation of a middle distillates range of the petroleum sample; and 3) a high-resolution mass spectrometry is used for a speciation of heavy-end components of the petroleum sample. A compositional coverage of the different analytical speciation techniques for the petroleum samples is determined using the different boiling curves. Each of the different analytical speciation techniques covers a different boiling range and produces a compositional model modeling a breakdown of components in the petroleum sample by carbon number, aromatic ring family, and heteroatom class.

Embodiments of the present disclosure are directed to methods and systems for assessing integrity of chromatography columns, systems, and processes. The methods and systems can comprise one or more of extracting a block and signal combination for analysis, performing a transition analysis, performing one or more statistical process controls, and/or implementing in-process controls based on the statistical process controls.

A process of controlling a sample separation apparatus for separating a fluidic sample includes determining whether the sample separation apparatus is appropriate for carrying out a predefined operation, by simulating the operation of the sample separation apparatus, and taking an action depending on a result of the determining.

The present invention relates to a method for determining size of biomolecules separated in a medium by an electric field using marker molecules of known size, comprising —(101) detecting a plurality of bands and forming a detected marker sequence and a detected unknown sequence based on a separation criterion, —(102) determining band properties for each detected band, —(103) comparing the band properties of the detected bands of the detected marker sequence with known band properties for a plurality of marker molecules forming a known marker sequence and assigning a score to each comparison, said score being based on at least one of relative distance, relative intensity, expected distance and expected intensity between bands, —(104) selecting the comparison with the highest score and associating all or a subset of the detected bands of the detected marker sequence with said plurality of marker molecules of the known marker sequence in accordance with said comparison to determine size of the all or a subset of the detected marker sequence, and —(105) comparing the bands of the detected marker sequence with the bands of the detected unknown sequence to determine a size of biomolecules for each identified band of the detected unknown sequence based on the known sizes of the marker molecules. The invention also relates to software configured to perform the method and to a computer readable medium for storing said software.

This tool utilizes orthogonality concepts used for analytical chromatography and apply them to chromatography for downstream processing applications utilizing a small set of product-agnostic, optimally orthogonal resins with which most separations (capture or polishing) can be accomplished. Libraries of components for separation mediums are provided. The library of components is administered to the separation mediums and combination of the separation mediums at varying pHs, and the separability and orthogonality of each is quantified. The separability is a measure of a probability that the separation mediums will separate a pair of components, whereas the orthogonality is a measure of the enhancement in separability upon addition of another separation medium. By identifying those combinations of separation mediums that not only provide advantageous separability, but also high orthogonality, sets of separation mediums can be more easily provided or wholly designed for use in processing applications.

Described are methods for determination of peptide specific parameter(s) of a mixture comprising a target peptide and a related impurity (or impurities) to be used in a simulation model of chromatographic separation using mathematical model(s). Also described are chromatographic simulation methods using above determined parameters, as well as computer systems and computer programs for performing one or more of the above method(s).

A sample measurement device includes a measurement unit (1) configured to measure a sample, and a controller (2) configured to analyze a measurement result of the measurement unit. The controller (2) is configured to estimate and acquire a measurement result under another measurement condition using a model formula based on measurement results under a plurality of measurement conditions with different measurement parameter conditions, and estimate a distribution of a measurement quality indicator with respect to a measurement parameter based on the estimated measurement result.

A method of converting longer path cell signal data to shorter path cell signal data comprising: obtaining a longer path absorbance signal tracing and a shorter path absorbance signal tracing for at least one analyte band under the same conditions; obtaining an approximate superimposable match between the longer path absorbance signal tracing and the shorter path absorbance signal tracing using an amplitude scaling factor and one or more parameters derived from a dispersion model that accounts for dispersion differences between a short cell and a long cell; and applying the dispersion model in reverse using the derived parameters to future longer path absorbance signal traces from the longer path cell signal data to generate the shorter path cell signal data.