Peak correlation and clustering in fluidic sample separation

A method of analyzing measurement data, the method comprising:

• receiving the measurement data, the measurement data comprising a plurality of data sets corresponding to a plurality of respective measurements, wherein:
• the plurality of respective measurements are performed by a fluid separation apparatus in a plurality of respective measurement runs on a plurality of respective fluidic samples;
• each data set comprises a plurality of features indicative of different fractions of one of the plurality of respective fluidic samples;
• and
• each feature represents a combination of a value of a first measurement parameter with a value of a second measurement parameter;
• and
• the first measurement parameter is selected from the group consisting of:
• a retention time of a chromatography measurement, a retention volume of a chromatography measurement, and a mass to charge ratio of a coupled chromatography and mass spectroscopy measurement;
• determining feature clusters by clustering features from different data sets corresponding to the same fraction based on at least one decision criterion, and further determining, from the feature clusters, a suspicious feature for which a rule for clustering has failed;
• determining for at least a part of the feature clusters a spread of the features within a respective feature cluster;
• and
• displaying at least the part of the feature clusters together with a graphical indication of the corresponding spread, including displaying the suspicious feature, and further displaying at least the part of the feature clusters according to a coordinate system comprising a first axis and a second axis, wherein:
• the first axis corresponds to the value of the first measurement parameter;
• and
• the second axis corresponds to the number of the respective measurement run.

A device for processing measurement data, the device comprising

• a processor configured to receive the measurement data, the measurement data comprising a plurality of data sets corresponding to a plurality of respective measurements, wherein:
• the plurality of respective measurements are performed by a fluid separation apparatus in a plurality of respective measurement runs on a plurality of respective fluidic samples;
• each data set comprises a plurality of features indicative of different fractions of one of the plurality of respective fluidic samples;
• each feature represents a combination of a value of a first measurement parameter with a value of a second measurement parameter;
• and
• the first measurement parameter is selected from the group consisting of:
• a retention time of a chromatography measurement, a retention volume of a chromatography measurement, and a mass to charge ratio of a coupled chromatography and mass spectroscopy measurement;
• a cluster determining unit configured to determine feature clusters by clustering features from different data sets corresponding to the same fraction based on at least one decision criterion, by:
• ordering at least a part of the features in accordance with the value of the first measurement parameter;
• and
• determining the feature clusters by clustering features to a respective feature cluster in accordance with a clustering condition that a difference regarding the value of the first measurement parameter between adjacent features of a feature cluster in the ordered representation is below a predetermined threshold value,
• wherein the cluster determining unit is further configured to determine, from the feature clusters, a suspicious feature for which a rule for clustering has failed;
• a spread determining unit configured to determine for at least a part of the feature clusters a spread of the features within a respective feature cluster;
• and
• a display unit configured to display at least the part of the feature clusters together with a graphical indication of the corresponding spread, including displaying the suspicious feature, and further configured to display at least the part of the feature clusters according to a coordinate system comprising a first axis and a second axis, wherein:
• the first axis corresponds to the value of the first measurement parameter;
• and
• the second axis corresponds to the number of the respective measurement run.

A method of processing measurement data, the method comprising

• receiving the measurement data, the measurement data comprising a plurality of data sets corresponding to a plurality of respective measurements, wherein:
• the plurality of respective measurements are performed by a fluid separation apparatus in a plurality of respective measurement runs on a plurality of respective fluidic samples;
• each data set comprises a plurality of features indicative of different fractions of one of the plurality of respective fluidic samples;
• and
• each feature represents a combination of a value of a first measurement parameter with a value of a second measurement parameter;
• and
• the first measurement parameter is selected from the group consisting of:
• a retention time of a chromatography measurement, a retention volume of a chromatography measurement, and a mass to charge ratio of a coupled chromatography and mass spectroscopy measurement;
• determining feature clusters by clustering features from different data sets corresponding to the same fraction based on at least one decision criterion, by:
• ordering at least a part of the features in accordance with the value of the first measurement parameter;
• and
• determining the feature clusters by clustering features to a respective feature cluster in accordance with a clustering condition that a difference regarding the value of the first measurement parameter between adjacent features of a feature cluster in the ordered representation is below a predetermined threshold value;
• further determining, from the feature clusters, a suspicious feature for which a rule for clustering has failed;
• determining for at least a part of the feature clusters a spread of the features within a respective feature cluster;
• and
• displaying at least the part of the feature clusters together with a graphical indication of the corresponding spread, including displaying the suspicious feature, and further displaying at least the part of the feature clusters according to a coordinate system comprising a first axis and a second axis, wherein:
• the first axis corresponds to the value of the first measurement parameter;
• and
• the second axis corresponds to the number of the respective measurement run.