Abstract: In a system and method for feature alignment in chromatographic systems, the system runs a first sample through a first separation column. The system determines a first set of features for the first sample run. The system runs a second sample through a second separation column and detects a second set of features for the second sample run. The system estimates a systematic shift in features between the first sample run through the first separation column and the second sample run through the second separation column. The system adjusts the second set of features detected for the second sample run through the second separation column based on the estimated systematic shift to obtain a third set of adjusted features.

Abstract: The present invention provides, inter alia, methods of analyzing mass spectral data based on charge states of analyte ions. In some embodiments, the methods can be used for differential profiling of samples, such as comparing a sample comprising a given compound and a sample comprising metabolites of the same compound. The methods can also be used to identify and isolate biomarkers. Systems for performing the methods, as well as computer-readable media for performing the methods, are also described.

Abstract: Systems and method for curation of mass spectral libraries. In general, the systems and methods provided herein (a) obtain an experimentally derived mass spectrum of a compound of interest; (b) identify a peak in the mass spectrum that represent an experimental m/z value for an ion fragment of the compound of interest; (c) remove from the mass spectrum any peak that does not correspond to the compound of interest; and (d) replace the experimental m/z value for the peak identified in step (b) with a calculated theoretical m/z value for the ion fragment.

Abstract: The present invention provides, inter alia, methods of analyzing mass spectral data based on charge states of analyte ions. In some embodiments, the methods can be used for differential profiling of samples, such as comparing a sample comprising a given compound and a sample comprising metabolites of the same compound. The methods can also be used to identify and isolate biomarkers. Systems for performing the methods, as well as computer-readable media for performing the methods, are also described.

Abstract: The present invention provides, inter alia, methods of analyzing mass spectral data based on charge states of analyte ions. In some embodiments, the methods can be used for differential profiling of samples, such as comparing a sample comprising a given compound and a sample comprising metabolites of the same compound. The methods can also be used to identify and isolate biomarkers. Systems for performing the methods, as well as computer-readable media for performing the methods, are also described.

Abstract: The present invention provides, inter alia, methods of analyzing mass spectral data based on charge states of analyte ions. In some embodiments, the methods can be used for differential profiling of samples, such as comparing a sample comprising a given compound and a sample comprising metabolites of the same compound. The methods can also be used to identify and isolate biomarkers. Systems for performing the methods, as well as computer-readable media for performing the methods, are also described.

Abstract: In a system and method for feature alignment in chromatographic systems, the system runs a first sample through a first separation column. The system determines a first set of features for the first sample run. The system runs a second sample through a second separation column and detects a second set of features for the second sample run. The system estimates a systematic shift in features between the first sample run through the first separation column and the second sample run through the second separation column. The system adjusts the second set of features detected for the second sample run through the second separation column based on the estimated systematic shift to obtain a third set of adjusted features.

Abstract: The present invention provides, inter alia, methods of analyzing mass spectral data. In some embodiments, the methods can be used for differential profiling of samples, such as comparing a sample comprising a compound and a sample comprising metabolites of the same compound. The methods can also be used to identify and isolate biomarkers. Systems for performing the methods, as well as computer-readable media for performing the methods, are also described.

Abstract: In a system and method for feature alignment in chromatographic systems, the system runs a first sample through a first separation column. The system determines a first set of features for the first sample run. The system runs a second sample through a second separation column and detects a second set of features for the second sample run. The system estimates a systematic shift in features between the first sample run through the first separation column and the second sample run through the second separation column. The system adjusts the second set of features detected for the second sample run through the second separation column based on the estimated systematic shift to obtain a third set of adjusted features.

Abstract: The present invention provides, inter alia, methods of analyzing mass spectral data. In some embodiments, the methods can be used for differential profiling of samples, such as comparing a sample comprising a compound and a sample comprising metabolites of the same compound. The methods can also be used to identify and isolate biomarkers. Systems for performing the methods, as well as computer-readable media for performing the methods, are also described.

Abstract: In a system and method for feature alignment in chromatographic systems, the system runs a first sample through a first separation column. The system determines a first set of features for the first sample run. The system runs a second sample through a second separation column and detects a second set of features for the second sample run. The system estimates a systematic shift in features between the first sample run through the first separation column and the second sample run through the second separation column. The system adjusts the second set of features detected for the second sample run through the second separation column based on the estimated systematic shift to obtain a third set of adjusted features.