DirectInfusionUtils::findNearestScanNormalizedIntensity(): add last resort of mixing 20 Da and 100 Da scans

[PMSeitzer]

Motivating case:

X0158_M014A_p27_080_BulkPool_G9_1.mzML
    double queryMz = 700.5722; // HexCer(18:1;O2/16:0) [M+H]+
    double standardMz = 693.6005; //HexCer(18:1;O2/15:0)_IS [M+H]+

scan data:

Scan #39, FTMS + p NSI SIM ms [650.0000-750.0000], minMz: 650, maxMz: 750, mzWidth: 100: query m/z=700.572, query intensity=-1.000000
Scan #39, FTMS + p NSI SIM ms [650.0000-750.0000], minMz: 650, maxMz: 750, mzWidth: 100: standard m/z=693.601, standard intensity=5104689.500000
Scan #46, FTMS + p NSI SIM ms [700.0000-720.0000], minMz: 700, maxMz: 720, mzWidth: 20: query m/z=700.572, query intensity=6912.089844
Scan #566, FTMS + p NSI SIM ms [650.0000-750.0000], minMz: 650, maxMz: 750, mzWidth: 100: query m/z=700.572, query intensity=-1.000000
Scan #566, FTMS + p NSI SIM ms [650.0000-750.0000], minMz: 650, maxMz: 750, mzWidth: 100: standard m/z=693.601, standard intensity=2914438.250000
Scan #573, FTMS + p NSI SIM ms [700.0000-720.0000], minMz: 700, maxMz: 720, mzWidth: 20: query m/z=700.572, query intensity=3022.112061
Scan #1093, FTMS + p NSI SIM ms [650.0000-750.0000], minMz: 650, maxMz: 750, mzWidth: 100: query m/z=700.572, query intensity=-1.000000
Scan #1093, FTMS + p NSI SIM ms [650.0000-750.0000], minMz: 650, maxMz: 750, mzWidth: 100: standard m/z=693.601, standard intensity=2384921.750000
Scan #1100, FTMS + p NSI SIM ms [700.0000-720.0000], minMz: 700, maxMz: 720, mzWidth: 20: query m/z=700.572, query intensity=3826.409424
Scan #1620, FTMS + p NSI SIM ms [650.0000-750.0000], minMz: 650, maxMz: 750, mzWidth: 100: query m/z=700.572, query intensity=17964.472656
Scan #1620, FTMS + p NSI SIM ms [650.0000-750.0000], minMz: 650, maxMz: 750, mzWidth: 100: standard m/z=693.601, standard intensity=2062235.000000
Scan #1627, FTMS + p NSI SIM ms [700.0000-720.0000], minMz: 700, maxMz: 720, mzWidth: 20: query m/z=700.572, query intensity=5509.411133
Scan #1646, FTMS + p NSI SIM ms [650.0000-750.0000], minMz: 650, maxMz: 750, mzWidth: 100: query m/z=700.572, query intensity=-1.000000
Scan #1646, FTMS + p NSI SIM ms [650.0000-750.0000], minMz: 650, maxMz: 750, mzWidth: 100: standard m/z=693.601, standard intensity=2112900.500000
Scan #1653, FTMS + p NSI SIM ms [700.0000-720.0000], minMz: 700, maxMz: 720, mzWidth: 20: query m/z=700.572, query intensity=5923.278320
Identified 0 candidate matches for scans with width 20 Da.
Identified 1 candidate matches for scans with width 100 Da.

In this case, there is a queryMz isolated in the 20 Da scans, but not the 100 Da scans, because of sensitivity. There is a standardMz isolated in the 100 Da scans but not the 20 Da scans, because the 20 Da scans were not collected.

Currently, the nearest scan normalized requires that the m/z widths match in order to do normalization. This means that this measurement is discarded.

It might be nice to add the ability to mix measurements between the 20 Da and 100 Da scans, just so that some value can be determined.