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US 2025/0198972 A1Published application
Peak deconvolution for chromatographic time-series composite signals
AssigneeGenentech, Inc.
InventorsSean Mackenzie BURGESS, Andrew James MAIER
Life of this patent
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Abstract
The present disclosure is directed to systems and methods for accessing and analyzing a chromatographic time-series composite signals comprising multiple signal distributions and deconvoluting the signal distributions to correlate such deconvoluted signals with chemical constituents in a variety of sample types, e.g., biopharmaceutical purification process samples.
Claims24
A method comprising, by one or more computing systems:
- accessing a chromatographic time-series composite signal comprising a plurality of signal distributions,
- wherein each signal distribution corresponds to a chemical constituent,
- wherein two or more of the plurality of signal distributions are convoluted,
- wherein the chromatographic time-series composite signal is associated with a two-dimensional (2D) array, wherein a first dimension of the 2D array comprises a plurality of indexes and a second dimension of the 2D array comprises a plurality of response values corresponding to the plurality of indexes, respectively, and
- wherein each signal distribution is a gaussian distribution or an exponentially modified gaussian distribution;
- selecting a plurality of candidate index-response pairs from the 2D array, wherein each candidate index-response pair comprises an index from the plurality of indexes and its corresponding response value from the plurality of response values;
- selecting a time range for converting the chromatographic time-series composite signal into a one-dimensional (1D) array;
- removing a baseline drift associated with the chromatograph time-series composite signal;
- determining one or more binning parameters associated with a plurality of virtual bins used for converting the chromatographic time-series composite signal into the 1D array, wherein the one or more binning parameters comprises one or more of a number of the plurality of virtual bins determined based on a signal distribution of the chromatograph time-series composite signal, a location for each virtual bin determined based on the number of the virtual bins, a reference height for each virtual bin that is proportional to a sum signal in a range associated with that virtual bin, or a width for each virtual bin determined based on the number of the virtual bins;
- generating a scaled response value for the response value of each of the plurality of index-response pairs by multiplying the response value with a scaling factor;
- converting the chromatographic time-series composite signal into the 1D array, wherein the converting comprises:
- for each of the plurality of candidate index-response pairs,
- identifying a corresponding virtual bin from the plurality of virtual bins for the candidate index-response pair, wherein the identified virtual bin is associated with an index-range,
- generating an array-segment comprising one or more array-elements, wherein a number of the one or more array-elements is determined based on the scaled response value of the candidate index-response pair, and wherein the one or more array-elements are generated by unpacking the candidate index-response pair based on array deconstruction, wherein element-values of the one or more array-elements are determined based on the index-range, and
- distributing the one or more array-elements into the identified virtual bin based on a quasi-random low discrepancy sequence;
- and
- concatenating the plurality of array-segments corresponding to the plurality of candidate index-response pairs to generate the 1D array;
- processing the 1D array with a probability distribution realization algorithm to determine one or more of a mean, a standard deviation, a relative area for each of the plurality of signal distributions, an exponential decay component parameter, or any parameter defining each of the plurality of signal distributions, wherein the probability distribution realization algorithm is based on a Dirichlet process;
- determining a number of the plurality of signal distributions in the chromatographic time-series composite signal based on maximizing a likelihood function associated with the probability distribution realization algorithm;
- individually identifying each of the plurality of signal distributions based on one or more of the mean, the standard deviation, the relative area for each of the plurality of signal distributions, the exponential decay component parameter, or any parameter defining each of the plurality of signal distributions;
- and
- correlating each identified signal distribution with a chemical constituent.
19 more elements
A method comprising, by one or more computing systems:
- accessing a chromatographic time-series composite signal comprising a plurality of signal distributions, wherein the chromatographic time-series composite signal is associated with a two-dimensional (2D) array, wherein a first dimension of the 2D array comprises a plurality of indexes and a second dimension of the 2D array comprises a plurality of response values corresponding to the plurality of indexes, respectively;
- selecting a plurality of candidate index-response pairs from the 2D array;
- converting the chromatographic time-series composite signal into a one-dimensional (1D) array, wherein the converting comprises:
- for each of the plurality of candidate index-response pairs, generating an array-segment comprising one or more array-elements, wherein a number of the one or more array-elements is determined based on the response value of the candidate index-response pair, and wherein the one or more array-elements are generated by unpacking the candidate index-response pair based on array deconstruction;
- concatenating the plurality of array-segments corresponding to the plurality of candidate index-response pairs to generate the 1D array;
- processing the 1D array with a probability distribution realization algorithm to determine one or more of a mean, a standard deviation, a relative area for each of the plurality of signal distributions, an exponential decay component parameter, or any parameter defining each of the plurality of signal distributions;
- individually identifying each of the plurality of signal distributions based on one or more of the mean, the standard deviation, the relative area for each of the plurality of signal distributions, the exponential decay component parameter, or any parameter defining each of the plurality of signal distributions;
- and
- correlating each identified signal distribution with a chemical constituent.
6 more elements
A method comprising, by one or more computing systems:
- generating a one-dimensional (1D) array comprising array-elements, wherein each array-element embodies a plurality of signal distributions corresponding to a plurality of chemical constituents;
- processing the 1D array with a probability distribution realization algorithm to determine one or more of a mean, a standard deviation, a relative area for each of the plurality of signal distributions, an exponential decay component parameter, or any parameter defining each of the plurality of signal distributions;
- and
- identifying at least one signal distribution that corresponds to a chemical constituent from the plurality of signal distributions corresponding to the plurality of chemical constituents.
1 more element
(canceled)
-26. (canceled)
One or more computer-readable non-transitory storage media embodying software that is operable when executed to:
- access a chromatographic time-series composite signal comprising a plurality of signal distributions, wherein the chromatographic time-series composite signal is associated with a two-dimensional (2D) array, wherein a first dimension of the 2D array comprises a plurality of indexes and a second dimension of the 2D array comprises a plurality of response values corresponding to the plurality of indexes, respectively;
- select a plurality of candidate index-response pairs from the 2D array;
- convert the chromatographic time-series composite signal into a one-dimensional (1D) array, wherein the converting comprises:
- for each of the plurality of candidate index-response pairs, generating an array-segment comprising one or more array-elements, wherein a number of the one or more array-elements is determined based on the response value of the candidate index-response pair, and wherein the one or more array-elements are generated by unpacking the candidate index-response pair based on array deconstruction;
- concatenating the plurality of array-segments corresponding to the plurality of candidate index-response pairs to generate the 1D array;
- process the 1D array with a probability distribution realization algorithm to determine one or more of a mean, a standard deviation, a relative area for each of the plurality of signal distributions, an exponential decay component parameter, or any parameter defining each of the plurality of signal distributions;
- individually identify each of the plurality of signal distributions based on one or more of the mean, the standard deviation, the relative area for each of the plurality of signal distributions, the exponential decay component parameter, or any parameter defining each of the plurality of signal distributions;
- and
- correlate each identified signal distribution with a chemical constituent.
6 more elements
-39. (canceled)
A system comprising:
- one or more processors;
- and a non-transitory memory coupled to the processors comprising instructions executable by the processors, the processors operable when executing the instructions to:
- access a chromatographic time-series composite signal comprising a plurality of signal distributions, wherein the chromatographic time-series composite signal is associated with a two-dimensional (2D) array, wherein a first dimension of the 2D array comprises a plurality of indexes and a second dimension of the 2D array comprises a plurality of response values corresponding to the plurality of indexes, respectively;
- select a plurality of candidate index-response pairs from the 2D array;
- convert the chromatographic time-series composite signal into a one-dimensional (1D) array, wherein the converting comprises:
- for each of the plurality of candidate index-response pairs, generating an array-segment comprising one or more array-elements, wherein a number of the one or more array-elements is determined based on the response value of the candidate index-response pair, and wherein the one or more array-elements are generated by unpacking the candidate index-response pair based on array deconstruction;
- concatenating the plurality of array-segments corresponding to the plurality of candidate index-response pairs to generate the 1D array;
- process the 1D array with a probability distribution realization algorithm to determine one or more of a mean, a standard deviation, a relative area for each of the plurality of signal distributions, an exponential decay component parameter, or any parameter defining each of the plurality of signal distributions;
- individually identify each of the plurality of signal distributions based on one or more of the mean, the standard deviation, the relative area for each of the plurality of signal distributions, the exponential decay component parameter, or any parameter defining each of the plurality of signal distributions;
- and
- correlate each identified signal distribution with a chemical constituent.
8 more elements
-52. (canceled)
Dependencies are inferred from the claim text.