Fingerprint similarity based sample analysis
In some examples, an apparatus may include analyzing a sample, and analyzing at least one reference sample. A determination may be made as to whether the sample includes a library match score. Based on a determination that the sample includes the library match score, the library match score and a retention time may be analyzed to determine similarity between the sample and the at least one reference sample.
1 . A mass spectrometry (MS) instrument configured to improve compound identification accuracy, the instrument comprising:
a reference sample type analyzer, executed by at least one hardware processor, to:
analyze a sample using spectral data acquired by the MS instrument;
analyze at least one reference sample;
a library match score analyzer, executed by the at least one hardware processor, to:
determine whether the sample includes a library match score;
a library match score and retention time analyzer, executed by the at least one hardware processor, to:
analyze, based on a determination that the sample includes the library match score, the library match score and a retention time to determine similarity between the sample and the at least one reference sample;
an ion ratio and retention time analyzer, executed by the at least one hardware processor, to:
analyze, based on a determination that the sample does not include the library match score, an ion ratio and the retention time to determine the similarity between the sample and the at least one reference sample; and
a memory storing machine readable instructions, the machine readable instructions, when executed by the at least one hardware processor, cause the at least one hardware processor to:
automatically generate, based on a determination that the similarity between the sample and the at least one reference sample exceeds a user-defined similarity threshold, a selected ion monitoring (SIM) acquisition technique to monitor, on a gas chromatography-mass spectrometry (GCMS) subsystem, characteristic compounds retained in the sample;
trigger, based on a determination that the sample is similar to the at least one reference sample, an alert to enable automated control of the GCMS subsystem; and
automatically control, based on the triggered alert and the generated SIM acquisition technique, operation of the GCMS subsystem to monitor the characteristic compounds retained in the sample.
2 . The MS instrument according to claim 1 , further comprising:
a similarity analyzer, executed by the at least one hardware processor, to:
determine, based on cosine similarity, the similarity between the sample and the at least one reference sample.
3 . The MS instrument according to claim 1 , further comprising:
a similarity analyzer, executed by the at least one hardware processor, to:
determine, based on entropy similarity, the similarity between the sample and the at least one reference sample.
4 . The MS instrument according to claim 1 , wherein the library match score and retention time analyzer is executed by the at least one hardware processor to said analyze, based on the determination that the sample includes the library match score, the library match score and the retention time to said determine the similarity between the sample and the at least one reference sample by:
determining, for a single reference sample entry, a response area of a compound associated with the single reference sample entry.
5 . The MS instrument according to claim 1 , wherein the library match score and retention time analyzer is executed by the at least one hardware processor to said analyze, based on the determination that the sample includes the library match score, the library match score and the retention time to said determine the similarity between the sample and the at least one reference sample by:
determining, for a plurality of reference sample entries, an average response area of a compound associated with the plurality of reference sample entries.
6 . The MS instrument according to claim 1 , wherein the ion ratio and retention time analyzer is executed by the at least one hardware processor to said analyze, based on the determination that the sample does not include the library match score, the ion ratio and the retention time to said determine the similarity between the sample and the at least one reference sample by:
determining, for a single reference sample entry, a response area of a compound associated with the single reference sample entry.
7 . The MS instrument according to claim 1 , wherein the ion ratio and retention time analyzer is executed by the at least one hardware processor to said analyze, based on the determination that the sample does not include the library match score, the ion ratio and the retention time to said determine the similarity between the sample and the at least one reference sample by:
determining, for a plurality of reference sample entries, an average response area of a compound associated with the plurality of reference sample entries.
8 . A method for fingerprint similarity based sample analysis, the method comprising:
analyzing, by at least one hardware processor, a sample;
analyzing, by the at least one hardware processor, at least one reference sample;
determining, by the at least one hardware processor, whether the sample includes a library match score;
analyzing, by the at least one hardware processor, based on a determination that the sample does not include the library match score, an ion ratio and a retention time to determine similarity between the sample and the at least one reference sample;
automatically generating, by the at least one hardware processor, based on a determination that the similarity between the sample and the at least one reference sample exceeds a user-defined similarity threshold, a selected ion monitoring (SIM) acquisition technique to monitor, on a gas chromatography-mass spectrometry (GCMS) subsystem, characteristic compounds retained in the sample;
triggering, by the at least one hardware processor, based on a determination that the sample is similar to the at least one reference sample, an alert to enable automated control of the GCMS subsystem; and
automatically controlling, by the at least one hardware processor, based on the triggered alert and the generated SIM acquisition technique, operation of the GCMS subsystem to monitor the characteristic compounds retained in the sample.
9 . The method according to claim 8 , further comprising:
analyzing, by the at least one hardware processor, based on a determination that the sample includes the library match score, the library match score and the retention time to said determine the similarity between the sample and the at least one reference sample.
10 . The method according to claim 8 , further comprising:
determining, by the at least one hardware processor, based on cosine similarity, the similarity between the sample and the at least one reference sample.
11 . The method according to claim 8 , further comprising:
determining, by the at least one hardware processor, based on entropy similarity, the similarity between the sample and the at least one reference sample.
12 . The method according to claim 8 , wherein the analyzing, by the at least one hardware processor, based on the determination that the sample does not include the library match score, the ion ratio and the retention time to said determine the similarity between the sample and the at least one reference sample, further comprises:
determining, by the at least one hardware processor, for a single reference sample entry, a response area of a compound associated with the single reference sample entry.
13 . The method according to claim 8 , wherein the analyzing, by the at least one hardware processor, based on the determination that the sample does not include the library match score, the ion ratio and the retention time to said determine the similarity between the sample and the at least one reference sample, further comprises:
determining, by the at least one hardware processor, for a plurality of reference sample entries, an average response area of a compound associated with the plurality of reference sample entries.
14 . The method according to claim 9 , wherein the analyzing, by the at least one hardware processor, based on the determination that the sample includes the library match score, the library match score and the retention time to said determine the similarity between the sample and the at least one reference sample, further comprises:
determining, by the at least one hardware processor, for a single reference sample entry, a response area of a compound associated with the single reference sample entry.
15 . The method according to claim 9 , wherein the analyzing, by the at least one hardware processor, based on the determination that the sample includes the library match score, the library match score and the retention time to said determine the similarity between the sample and the at least one reference sample, further comprises:
determining, by the at least one hardware processor, for a plurality of reference sample entries, an average response area of a compound associated with the plurality of reference sample entries.
16 . A non-transitory computer readable medium having stored thereon machine readable instructions, the machine readable instructions, when executed by at least one hardware processor, cause the at least one hardware processor to:
determine whether a sample includes a library match score;
analyze, based on a determination that the sample does not include the library match score, an ion ratio and a retention time to determine similarity between the sample and at least one reference sample;
analyze, based on a determination that the sample includes the library match score, the library match score and the retention time to determine the similarity between the sample and the at least one reference sample;
automatically generate, based on a determination that the similarity between the sample and the at least one reference sample exceeds a user-defined similarity threshold, a selected ion monitoring (SIM) acquisition technique to monitor, on a gas chromatography-mass spectrometry (GCMS) subsystem, characteristic compounds retained in the sample;
trigger, based on a determination that the sample is similar to the at least one reference sample, an alert to enable automated control of the GCMS subsystem; and
automatically control, based on the triggered alert and the generated SIM acquisition technique, operation of the GCMS subsystem to monitor the characteristic compounds retained in the sample.
17 . The non-transitory computer readable medium according to claim 16 , wherein the machine readable instructions, when executed by the at least one hardware processor, further cause the at least one hardware processor to:
determine, based on cosine similarity, the similarity between the sample and the at least one reference sample.
18 . The non-transitory computer readable medium according to claim 16 , wherein the machine readable instructions, when executed by the at least one hardware processor, further cause the at least one hardware processor to:
determine, based on entropy similarity, the similarity between the sample and the at least one reference sample.
19 . The non-transitory computer readable medium according to claim 16 , wherein the machine readable instructions to said analyze, based on the determination that the sample does not include the library match score, the ion ratio and the retention time to said determine similarity between the sample and at least one reference sample, and analyze, based on the determination that the sample includes the library match score, the library match score and the retention time to said determine the similarity between the sample and the at least one reference sample, when executed by the at least one hardware processor, further cause the at least one hardware processor to:
determine, for a single reference sample entry, a response area of a compound associated with the single reference sample entry; and
determine, for a plurality of reference sample entries, an average response area of the compound associated with the plurality of reference sample entries.